Gaussian 09 GINC-KIMIK2073 CBGUSER 000231792 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15224.inp" -scrdir="/scratch/" chk=000231792.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231792 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 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 11 11 5 11 19 6 7 12 13 8 9 14 10 15 16 17 18 20 21 22 23 24 25 26 27 28 1.4618 1.3896 1.2149 1.4943 1.3853 1.0164 1.533 1.5249 1.1109 1.1078 1.5321 1.5308 1.1267 1.5266 1.1079 1.1086 1.1048 1.1043 1.0961 1.0951 1.0977 1.098 1.0964 1.0955 1.096 1.0967 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 11 6 6 6 7 7 12 3 3 3 8 8 9 4 4 4 10 10 15 1 1 1 4 4 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 19 19 7 12 13 12 13 13 8 9 14 9 14 14 10 15 16 15 16 16 4 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 116.3788 120.5177 118.3725 119.7007 111.1475 110.2738 110.5431 109.4357 109.799 105.4854 110.0388 108.3793 107.5573 111.6632 109.3807 109.7286 111.4718 110.05 109.8379 109.6623 109.5889 106.0854 109.3278 100.6509 108.911 113.482 112.7609 110.9486 110.9711 112.4935 111.2947 107.2892 107.1748 107.3564 111.3423 110.7523 112.5548 107.3402 107.3469 107.252 111.6918 111.5549 111.1944 107.3172 107.474 107.3771 123.7766 108.2134 127.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 11 11 11 19 19 19 5 5 19 19 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 11 11 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 17 18 2 3 8 9 14 8 9 14 1 2 1 2 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -78.819 161.4702 44.7916 -5.3995 173.4878 -98.9009 138.7387 20.1698 67.5125 -54.848 -173.4169 171.0628 -10.111 4.8288 -176.3449 -179.5972 58.5019 -57.9353 -58.0481 -179.949 63.6138 58.2078 -63.6931 179.8697 -169.6861 -58.2217 69.0074 68.2766 179.741 -53.0299 -47.0605 64.4039 -168.367 179.1123 -60.6761 59.8504 -60.4895 59.7221 -179.7514 61.1629 -178.6255 -58.0991 -56.3589 -175.7155 64.2321 -177.7239 62.9195 -57.1329 60.825 -58.5316 -178.584 -60.2132 59.8904 179.7309 61.9115 -177.9848 -58.1444 177.9806 -61.9158 57.9247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 5050 NPrTT= 25035 LenC2= 4615 LenP2D= 15367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.37D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00273 0.00321 0.00343 0.00373 0.00408 0.00570 0.00673 0.01448 0.01922 0.03554 0.03681 0.03953 0.04731 0.04838 0.04914 0.05324 0.05458 0.05503 0.05525 0.05573 0.05599 0.05629 0.05748 0.05988 0.06724 0.08146 0.08329 0.11767 0.12097 0.12243 0.13757 0.15067 0.15692 0.15897 0.15946 0.15990 0.15994 0.16001 0.16056 0.16097 0.16145 0.16766 0.17514 0.20521 0.21774 0.22012 0.23239 0.24513 0.24860 0.28514 0.28873 0.29189 0.29646 0.29989 0.30704 0.31598 0.32507 0.32760 0.32769 0.32823 0.33057 0.33314 0.33454 0.33915 0.33982 0.34065 0.34079 0.34129 0.34140 0.34224 0.34303 0.35913 0.38867 0.44736 0.46675 0.49770 0.80187 RFO step: Lambda=-2.61462190D-08. 1 2 0.00106660 0.00000076 0.00000066 0.00000056 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 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 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 2.81024 2.67093 2.38220 2.79594 2.59657 1.92987 2.92390 2.90029 2.09122 2.09310 2.92463 2.91339 2.08956 2.91776 2.09658 2.09525 2.08526 2.08882 2.08919 2.09016 2.08542 2.08694 2.08613 2.09323 2.09046 2.09006 2.08889 2.01277 2.13100 2.09194 2.05624 1.94846 1.91274 1.91551 1.90155 1.90874 1.87533 1.94185 1.90690 1.85306 1.95862 1.88814 1.91205 1.96182 1.91163 1.90782 1.91025 1.91114 1.85831 1.94551 1.81374 1.89807 1.94834 1.93299 1.92137 1.92910 1.93522 1.92321 1.88964 1.88910 1.89642 1.94016 1.92274 1.93828 1.89126 1.89357 1.87597 1.93702 1.93611 1.94427 1.87912 1.88245 1.88229 2.17304 1.90778 2.20236 -1.51781 2.66453 0.61821 -0.04822 3.09543 -1.45491 2.65611 0.59554 1.58843 -0.58374 -2.64431 3.08285 -0.05664 0.03759 -3.10190 3.12879 1.00133 -1.02850 -1.04604 3.10969 1.07986 1.00949 -1.11797 3.13539 -3.09287 -1.07310 1.07451 1.07544 3.09521 -1.04037 -0.96966 1.05012 -3.08546 3.08196 -1.10556 0.99473 -1.05853 1.03714 3.13744 1.05292 -3.13459 -1.03430 -1.00678 -3.10350 1.10327 3.11408 1.01737 -1.05905 1.01646 -1.08026 3.12651 -1.04403 1.04421 3.14128 1.08420 -3.11074 -1.01367 3.11514 -1.07980 1.01726 0.00000 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00008 0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00007 0.00009 0.00009 0.00010 -0.00004 0.00001 -0.00007 0.00002 -0.00002 -0.00002 -0.00006 0.00007 0.00007 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00007 -0.00002 0.00004 0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00005 0.00001 -0.00003 0.00003 -0.00005 0.00005 -0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00002 0.00003 -0.00011 0.00001 0.00099 0.00096 0.00097 0.00232 0.00229 0.00230 0.00058 0.00069 -0.00073 -0.00061 0.00006 0.00007 0.00006 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00033 -0.00038 -0.00035 -0.00029 -0.00034 -0.00031 -0.00024 -0.00029 -0.00026 0.00022 0.00029 0.00024 0.00018 0.00025 0.00020 0.00017 0.00024 0.00019 -0.00005 0.00005 0.00005 -0.00003 0.00007 0.00007 -0.00001 0.00009 0.00009 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00006 -0.00006 -0.00008 -0.00003 -0.00004 -0.00007 0.00015 0.00006 -0.00003 -0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00009 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00002 0.00006 0.00006 0.00003 0.00004 0.00000 0.00003 0.00003 0.00002 -0.00014 0.00000 0.00002 0.00005 0.00011 0.00007 0.00003 -0.00004 -0.00016 -0.00001 -0.00008 0.00005 0.00006 -0.00004 0.00005 -0.00003 -0.00003 0.00009 0.00002 -0.00003 -0.00003 -0.00003 0.00016 -0.00006 0.00001 -0.00002 -0.00004 -0.00005 0.00012 -0.00002 0.00004 -0.00004 -0.00004 -0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00065 0.00063 0.00071 0.00009 0.00015 -0.00088 -0.00081 -0.00083 -0.00002 0.00004 0.00002 0.00044 0.00050 -0.00040 -0.00033 -0.00035 -0.00035 -0.00038 -0.00027 -0.00028 -0.00031 -0.00023 -0.00024 -0.00027 0.00026 0.00027 0.00017 0.00012 0.00014 0.00003 0.00025 0.00027 0.00016 0.00021 0.00022 0.00016 0.00019 0.00021 0.00014 0.00016 0.00017 0.00011 0.00017 0.00017 0.00015 0.00027 0.00026 0.00024 0.00025 0.00025 0.00023 -0.00019 -0.00020 -0.00018 -0.00012 -0.00013 -0.00011 -0.00019 -0.00019 -0.00018 -0.00001 -0.00003 -0.00007 0.00013 0.00003 -0.00005 -0.00007 0.00001 0.00002 0.00001 -0.00011 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00010 -0.00007 0.00011 0.00014 0.00020 0.00003 0.00003 -0.00011 -0.00014 -0.00003 -0.00010 0.00000 0.00012 0.00003 0.00001 -0.00005 -0.00005 0.00010 0.00001 -0.00003 0.00000 -0.00002 0.00010 -0.00008 0.00004 0.00001 -0.00001 -0.00005 0.00012 0.00000 -0.00002 0.00001 -0.00003 -0.00009 -0.00002 -0.00002 0.00001 -0.00006 0.00007 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00066 0.00065 0.00074 -0.00002 0.00016 0.00012 0.00015 0.00014 0.00230 0.00233 0.00233 0.00102 0.00120 -0.00112 -0.00094 -0.00028 -0.00028 -0.00032 -0.00027 -0.00027 -0.00030 -0.00026 -0.00027 -0.00030 -0.00007 -0.00011 -0.00018 -0.00017 -0.00021 -0.00028 0.00001 -0.00003 -0.00010 0.00042 0.00051 0.00040 0.00037 0.00046 0.00034 0.00032 0.00042 0.00030 0.00012 0.00022 0.00020 0.00023 0.00033 0.00031 0.00024 0.00033 0.00032 -0.00028 -0.00028 -0.00029 -0.00020 -0.00021 -0.00021 -0.00025 -0.00025 -0.00026 2.81023 2.67090 2.38213 2.79607 2.59660 1.92982 2.92383 2.90030 2.09125 2.09312 2.92452 2.91334 2.08957 2.91775 2.09659 2.09524 2.08525 2.08885 2.08921 2.09017 2.08546 2.08698 2.08616 2.09322 2.09047 2.09008 2.08891 2.01267 2.13092 2.09205 2.05637 1.94866 1.91277 1.91554 1.90144 1.90860 1.87530 1.94175 1.90690 1.85318 1.95865 1.88815 1.91200 1.96177 1.91173 1.90783 1.91023 1.91113 1.85828 1.94561 1.81366 1.89811 1.94834 1.93298 1.92132 1.92922 1.93523 1.92319 1.88965 1.88907 1.89634 1.94013 1.92272 1.93829 1.89120 1.89363 1.87599 1.93700 1.93608 1.94429 1.87914 1.88245 1.88229 2.17305 1.90779 2.20234 -1.51715 2.66518 0.61895 -0.04824 3.09559 -1.45479 2.65626 0.59568 1.59073 -0.58141 -2.64199 3.08387 -0.05545 0.03647 -3.10284 3.12850 1.00105 -1.02882 -1.04631 3.10942 1.07956 1.00922 -1.11824 3.13509 -3.09295 -1.07321 1.07433 1.07527 3.09501 -1.04065 -0.96965 1.05009 -3.08556 3.08238 -1.10504 0.99513 -1.05816 1.03760 3.13778 1.05325 -3.13418 -1.03400 -1.00666 -3.10328 1.10347 3.11432 1.01769 -1.05874 1.01670 -1.07992 3.12683 -1.04431 1.04393 3.14099 1.08400 -3.11094 -1.01388 3.11489 -1.08005 1.01701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003389 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.735493e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 7 11 11 5 11 19 6 7 12 13 8 9 14 10 15 16 17 18 20 21 22 23 24 25 26 27 28 1.4871 1.4134 1.2606 1.4795 1.374 1.0212 1.5473 1.5348 1.1066 1.1076 1.5476 1.5417 1.1057 1.544 1.1095 1.1088 1.1035 1.1054 1.1056 1.1061 1.1036 1.1044 1.1039 1.1077 1.1062 1.106 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 11 6 6 6 7 7 12 3 3 3 8 8 9 4 4 4 10 10 15 1 1 1 4 4 17 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 19 19 7 12 13 12 13 13 8 9 14 9 14 14 10 15 16 15 16 16 4 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 3 115.3231 122.0972 119.8594 117.8136 111.6384 109.592 109.7505 108.9508 109.3627 107.4487 111.2601 109.2575 106.1724 112.2207 108.1826 109.5525 112.4039 109.5281 109.3099 109.4494 109.5001 106.4731 111.4697 103.9196 108.7514 111.6314 110.7523 110.0865 110.5294 110.8802 110.1917 108.2685 108.2374 108.6571 111.1627 110.1648 111.055 108.3612 108.4934 107.4853 110.9828 110.9308 111.3982 107.6656 107.8565 107.8475 124.5058 109.308 126.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 11 11 11 19 19 19 5 5 19 19 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 11 11 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 17 18 2 3 8 9 14 8 9 14 1 2 1 2 10 15 16 10 15 16 10 15 16 1 17 18 1 17 18 1 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -86.964 152.6662 35.4211 -2.7628 177.3549 -83.3601 152.1838 34.1217 91.0104 -33.4457 -151.5079 176.6343 -3.2455 2.1539 -177.7259 179.2663 57.372 -58.9286 -59.9336 178.1721 61.8715 57.8393 -64.055 179.6444 -177.2087 -61.4839 61.5648 61.6179 177.3426 -59.6086 -55.5572 60.1676 -176.7837 176.5831 -63.3439 56.994 -60.649 59.424 179.7619 60.328 -179.599 -59.2611 -57.6844 -177.8173 63.2127 178.4238 58.2908 -60.6791 58.2389 -61.8941 179.136 -59.8187 59.8289 179.9819 62.1203 -178.2321 -58.0791 178.4844 -61.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298723 0.000000 2.248019 2.338264 0.000000 2.436763 3.205422 4.216009 0.000000 3.661322 2.917433 1.494300 5.448281 0.000000 3.793533 4.461163 5.717225 1.533045 6.931718 0.000000 1.461815 2.733173 3.603124 1.524910 4.910416 2.522374 0.000000 4.392209 3.771277 2.479790 6.478107 1.532131 7.904027 5.639038 0.000000 4.640912 4.158883 2.453330 6.245892 1.530809 7.767349 5.947705 2.534247 0.000000 4.959438 5.392100 6.626347 2.528655 7.749229 1.526606 3.880971 8.892379 8.392200 0.000000 1.389607 1.214892 1.385346 3.098769 2.500910 4.529755 2.423423 3.382484 3.650490 5.535851 0.000000 2.754484 2.675570 4.021510 1.110875 5.031673 2.182771 2.164888 6.175341 5.808143 2.769780 2.888528 0.000000 2.591062 3.752845 4.183978 1.107798 5.482815 2.183885 2.167249 6.608822 6.042009 2.773959 3.359097 1.765897 0.000000 3.925309 2.487015 2.125574 5.335523 1.126672 6.744539 4.939511 2.182310 2.185676 7.480789 2.571216 4.724222 5.522643 0.000000 4.043720 5.159458 6.154295 2.177667 7.482516 1.107889 2.761451 8.359100 8.316816 2.167052 5.037564 3.101278 2.549458 7.430601 0.000000 4.144314 4.429268 6.037930 2.175477 7.150719 1.108592 2.753925 8.012616 8.141424 2.166635 4.729218 2.543762 3.099650 6.849728 1.771153 0.000000 1.988588 3.736030 4.228240 2.211003 5.624497 2.808291 1.104803 6.209242 6.623527 4.235336 3.241286 3.114222 2.584169 5.808189 2.589905 3.115764 0.000000 2.098263 2.490534 3.914884 2.201767 5.020412 2.883435 1.104284 5.594934 6.244388 4.277013 2.595152 2.498389 3.101479 4.884294 3.247602 2.669961 1.820005 0.000000 2.365776 3.214971 1.016375 4.504856 2.170114 5.990643 3.824554 2.854518 2.732321 6.928662 2.085059 4.525320 4.289412 3.038325 6.268102 6.425632 4.212020 4.319415 0.000000 5.424530 4.521368 3.439165 7.398381 2.179660 8.818012 6.629150 1.096093 2.799064 9.745845 4.316331 6.991894 7.547636 2.531792 9.336332 8.884636 7.253788 6.518306 3.859959 0.000000 4.588889 4.489044 2.769532 6.856485 2.197870 8.295966 5.934194 1.095145 2.815590 9.331555 3.846754 6.703536 6.871869 3.115953 8.629307 8.488247 6.338474 6.016581 2.741335 1.764725 0.000000 4.190472 3.464515 2.746223 6.272373 2.184905 7.597259 5.273446 1.097665 3.494185 8.698448 3.234913 6.012828 6.566897 2.517560 8.030291 7.575439 5.820542 5.049796 3.208010 1.765455 1.766754 0.000000 4.605111 4.156224 2.686541 5.839275 2.184567 7.337483 5.807739 3.494781 1.097974 7.788792 3.688666 5.341072 5.531742 2.540208 7.935521 7.797327 6.533522 6.207479 2.989520 3.816404 3.817465 4.343221 0.000000 5.628282 4.841928 3.417035 7.171317 2.175980 8.672488 6.891357 2.814987 1.096408 9.252601 4.525852 6.635899 7.023560 2.515739 9.282028 8.984822 7.616709 7.089475 3.773960 2.635280 3.199551 3.816070 1.767837 0.000000 4.867329 4.852141 2.766590 6.661610 2.197724 8.194392 6.271330 2.796559 1.095503 8.870331 4.118123 6.382960 6.340733 3.119083 8.622139 8.646653 6.793660 6.676275 2.634339 3.141673 2.634001 3.813843 1.767184 1.764845 0.000000 5.089189 5.784118 6.665912 2.800603 7.833967 2.183734 4.215812 9.047856 8.304162 1.096033 5.740656 3.132986 2.592346 7.672787 2.536885 3.091865 4.476326 4.837315 6.851212 9.919645 9.403888 8.969736 7.622657 9.200625 8.695667 0.000000 5.166179 5.142243 6.555863 2.796289 7.515590 2.182534 4.207972 8.726476 8.126235 1.096695 5.469711 2.581341 3.131431 7.110455 3.091348 2.534504 4.796202 4.468169 6.992186 9.493822 9.271753 8.562817 7.476591 8.898862 8.717108 1.766243 0.000000 5.892059 6.326029 7.657975 3.487767 8.789049 2.177395 4.692857 9.888704 9.473913 1.095848 6.520735 3.779297 3.785698 8.496643 2.505361 2.503195 4.915088 4.983095 7.952165 10.746368 10.330849 9.635312 8.881137 10.329232 9.952445 1.767336 1.766773 0.000000 2.7716612 0.3716580 0.3572322 -9.94028 -9.88934 -9.88625 -9.88509 -9.88380 -9.87509 -1.01051 -0.92844 -0.84189 -0.72399 -0.70629 -0.65468 -0.62489 -0.58909 -0.53847 -0.52819 -0.51993 -0.47378 -0.43128 -0.41554 -0.41100 -0.39637 -0.38586 -0.38270 -0.36916 -0.35932 -0.34537 -0.34313 -0.33028 -0.32326 -0.30899 -0.30424 -0.30106 -0.29418 -0.28382 -0.27600 -0.23482 -0.22200 -0.20738 0.01498 0.06231 0.07914 0.09267 0.09980 0.10459 0.11219 0.11891 0.12861 0.13528 0.14766 0.14895 0.15978 0.16486 0.16719 0.17736 0.18400 0.18506 0.18702 0.19208 0.19595 0.20217 0.21348 0.21784 0.23645 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.77955 -18.73446 -14.01257 -10.02949 -9.94252 -9.94028 -9.88934 -9.88625 -9.88509 -9.88380 -9.87509 -1.01051 -0.92844 -0.84189 -0.72399 -0.70629 -0.65468 -0.62489 -0.58909 -0.53847 -0.52819 -0.51993 -0.47378 -0.43128 -0.41554 -0.41100 -0.39637 -0.38586 -0.38270 -0.36916 -0.35932 -0.34537 -0.34313 -0.33028 -0.32326 -0.30899 -0.30424 -0.30106 -0.29418 -0.28382 -0.27600 -0.23482 -0.22200 -0.20738 0.01498 0.06231 0.07914 0.09267 0.09980 0.10459 0.11219 0.11891 0.12861 0.13528 0.14766 0.14895 0.15978 0.16486 0.16719 0.17736 0.18400 0.18506 0.18702 0.19208 0.19595 0.20217 0.21348 0.21784 0.23645 0.25075 0.25864 0.26830 0.26956 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85939 0.94409 0.87801 1.02043 1.18325 1.24497 0.21296 0.37928 0.43675 1.13242 0.85929 0.96863 0.83028 1.24740 1.06151 1.11455 0.41852 0.22325 0.40390 1.15914 0.83121 0.82126 0.71022 0.97115 0.97290 1.17222 0.14843 0.15194 0.44544 1.17427 0.81425 0.72759 0.59817 0.87019 0.93053 0.87322 0.06344 0.18532 0.11111 1.17439 0.81422 0.73382 0.54146 0.79432 0.90468 0.87440 0.03034 0.15054 0.03224 1.17428 0.81430 0.72386 0.60504 0.86178 0.91801 0.88376 0.07399 0.18572 0.11529 1.17443 0.81412 0.75031 0.61412 0.71188 0.95407 0.91831 0.04011 0.20281 0.13072 1.17424 0.81431 0.72880 0.66869 0.90105 0.92422 0.89599 0.17709 0.21596 0.17516 1.17423 0.81430 0.72730 0.67909 0.92343 0.90858 0.89062 0.21916 0.19527 0.16237 1.17423 0.81435 0.72660 0.67416 0.90959 0.92363 0.88574 0.20060 0.23273 0.15943 1.17444 0.81433 0.80044 0.11483 0.84621 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2.497549 3.393160 4.374580 0.000000 3.686774 2.914757 1.479545 5.594861 0.000000 3.870432 4.527734 5.841715 1.547260 7.020304 0.000000 1.487114 2.780993 3.638683 1.534767 4.938207 2.549675 0.000000 4.416293 3.497931 2.498970 6.512667 1.547647 7.830026 5.576037 0.000000 4.681533 4.310245 2.463840 6.546413 1.541698 8.049703 6.048043 2.564508 0.000000 5.065481 5.569774 6.841331 2.568857 7.941471 1.544010 3.929948 8.918078 8.830641 0.000000 1.413394 1.260607 1.374046 3.243358 2.497501 4.616136 2.450965 3.274828 3.722666 5.705145 0.000000 2.753120 2.904876 4.119373 1.106627 5.136552 2.183331 2.164087 6.153780 6.083919 2.813801 3.006833 0.000000 2.712140 4.080309 4.520011 1.107622 5.816726 2.186115 2.170151 6.870515 6.544546 2.800077 3.641182 1.785083 0.000000 3.952013 2.572936 2.079202 5.440902 1.105749 6.788473 4.986412 2.164696 2.177282 7.595735 2.602791 4.793700 5.772805 0.000000 4.142145 5.199163 6.307880 2.184617 7.593867 1.109463 2.773180 8.319726 8.611605 2.180748 5.125840 3.098368 2.545870 7.495415 0.000000 4.175229 4.347580 6.029634 2.181269 7.088528 1.108757 2.781887 7.746810 8.264253 2.180877 4.702407 2.524744 3.098238 6.771145 1.777046 0.000000 2.053940 3.765781 4.302337 2.195854 5.682729 2.832433 1.103471 6.206729 6.728448 4.262518 3.281238 3.096258 2.531427 5.880403 2.601647 3.170034 0.000000 2.118999 2.427804 3.880243 2.186215 4.980173 2.820647 1.105358 5.402694 6.278142 4.256975 2.556570 2.508820 3.094850 4.911279 3.146306 2.597307 1.810323 0.000000 2.357913 3.228121 1.021241 4.607114 2.176358 6.103833 3.841874 3.067254 2.642705 7.105185 2.059229 4.538774 4.541696 2.972719 6.434468 6.433343 4.292853 4.296991 0.000000 5.453757 4.269395 3.454452 7.429737 2.194884 8.728491 6.574358 1.105552 2.828876 9.753352 4.229128 6.967592 7.810128 2.509762 9.283259 8.594186 7.258397 6.339925 4.040755 0.000000 4.607806 4.211616 2.798727 6.926151 2.199730 8.267770 5.861061 1.106064 2.824795 9.427070 3.725842 6.717737 7.188400 3.093995 8.634155 8.255596 6.322817 5.788400 3.013808 1.792276 0.000000 4.179432 3.000375 2.737614 6.156043 2.189079 7.341056 5.121147 1.103557 3.517684 8.510687 3.041204 5.832666 6.668924 2.496665 7.816156 7.128814 5.752480 4.757658 3.437920 1.789893 1.795039 0.000000 4.678819 4.467839 2.714880 6.247254 2.196767 7.763318 5.994488 3.527362 1.104363 8.381228 3.846390 5.733395 6.119715 2.520883 8.367661 8.082262 6.709610 6.353587 2.813213 3.833203 3.845391 4.363357 0.000000 5.676470 4.980098 3.424426 7.470868 2.183778 8.942956 6.993138 2.802410 1.103934 9.687878 4.595519 6.919145 7.528112 2.529208 9.561114 9.086855 7.720966 7.122999 3.711352 2.615758 3.154994 3.813192 1.790632 0.000000 4.858064 4.921100 2.758888 6.945805 2.197920 8.469372 6.312879 2.836551 1.107689 9.328500 4.128079 6.640227 6.853240 3.105341 8.910346 8.745889 6.837649 6.626490 2.554954 3.206822 2.646795 3.840961 1.795170 1.783384 0.000000 5.214285 6.051770 6.979299 2.833304 8.143858 2.197938 4.251755 9.225422 8.875379 1.106221 5.981923 3.181776 2.611647 7.880573 2.546517 3.107197 4.471914 4.816630 7.107034 10.089143 9.664194 8.929017 8.332946 9.778107 9.305798 0.000000 5.242706 5.336198 6.730348 2.832499 7.675309 2.197123 4.258522 8.711998 8.540418 1.106014 5.623799 2.626234 3.157400 7.194575 3.106663 2.544391 4.826947 4.476074 7.108786 9.458173 9.328109 8.332806 8.048574 9.315932 9.150905 1.785934 0.000000 6.002182 6.447159 7.850927 3.533618 8.946410 2.202558 4.746321 9.853886 9.889848 1.105394 6.661831 3.826855 3.818026 8.579896 2.526328 2.528062 4.955490 4.948805 8.127742 10.685925 10.367160 9.375903 9.466420 10.736451 10.389054 1.787605 1.787335 0.000000 2.8495091 0.3537006 0.3470632 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= 140 140 140 140 140 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 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= 5050 NPrTT= 25035 LenC2= 4591 LenP2D= 15247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.252747949365 -519.262964997327 -0.010217047962 -519.489119176333 -0.226154179006 -519.414473351535 0.074645824798 -519.571076727399 -0.156603375864 -519.593563452410 -0.022486725011 -519.593800380865 -0.000236928456 -519.593873305037 -0.000072924171 -519.593885174532 -0.000011869495 -519.593984064440 -0.000098889909 -519.593984122805 -0.000000058365 -519.593984188239 -0.000000065433 -519.593984238580 -0.000000050341 -519.593984248012 -0.000000009432 -519.593984248204 -0.000000000192 -519.593984248203 0.000000000001 -519.593984248212 -0.000000000009 -519.593984248 17 5.173991478960e+02 -2.486336921174e+03 8.123967057806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36651121e-01 -7.31468422e-01 -4.85335993e-02 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 7 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 -0.006813146 -0.016475564 0.004121700 0.005721492 0.064864298 -0.005844635 -0.006245857 0.021468338 -0.002409688 0.000712204 0.003626133 -0.001357288 0.010270342 -0.000973255 -0.001572856 0.001285832 0.001066324 0.001941438 -0.001650337 -0.006190183 0.001850551 -0.002274744 0.006698705 0.004609798 -0.000340072 0.003631435 -0.007769038 0.005383673 0.001791674 -0.001193834 -0.017155123 -0.059689404 -0.000609526 0.001358504 -0.000153890 0.003346888 0.001095682 -0.002117878 0.002930902 -0.000403337 -0.013613762 0.004229495 -0.000332705 -0.001096312 0.000396086 -0.000489578 0.000430502 0.000012711 0.007111438 0.004308593 0.000101872 0.003243701 0.001253676 0.000036100 0.002712520 -0.003410918 0.001303207 -0.005348547 0.003205062 -0.002756673 -0.000694195 -0.007920349 -0.000033154 0.003068519 0.002407459 0.002979134 0.003918675 0.000606240 -0.002174731 -0.005219290 0.002960882 -0.001233888 -0.001982905 -0.006604528 0.004123784 -0.000673770 -0.006004637 -0.002997497 -0.002814496 0.004639133 -0.002942153 0.006555519 0.001292229 0.000911294 0.064864298 0.010936112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.601719877071 -519.601750840899 -0.000030963828 -519.601750438988 0.000000401911 -519.601750948041 -0.000000509054 -519.601750958530 -0.000000010489 -519.601750961456 -0.000000002926 -519.601750961831 -0.000000000375 -519.601750961848 -0.000000000017 -519.601750962 8 5.169901341059e+02 -2.472220194654e+03 8.055935046795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.785869 -18.733680 -14.019589 -10.032033 -9.943941 -9.941785 -9.894797 -9.892657 -9.888126 -9.883876 -9.880353 -0.991532 -0.911636 -0.846181 -0.721386 -0.705532 -0.652030 -0.623560 -0.586611 -0.542802 -0.528683 -0.518110 -0.471589 -0.434053 -0.418000 -0.404823 -0.397015 -0.384099 -0.378146 -0.365768 -0.355258 -0.345589 -0.339547 -0.334995 -0.322983 -0.310351 -0.304553 -0.298440 -0.293695 -0.284485 -0.277213 -0.233765 -0.218012 -0.210347 0.004652 0.055132 0.074074 0.089282 0.095184 0.099780 0.113739 0.117707 0.127911 0.133033 0.146053 0.149569 0.156921 0.159931 0.163846 0.172228 0.179283 0.180916 0.184923 0.186722 0.192698 0.200490 0.204685 0.213234 0.234454 0.238745 0.254193 0.264917 0.270825 0.273118 0.280214 0.284498 0.288656 0.311127 0.318714 0.322454 0.327374 0.334439 0.350671 0.363482 0.374206 0.387261 0.402552 0.412074 0.415560 0.427124 0.453093 0.468167 0.489566 0.509913 0.526187 0.575232 0.607992 0.619660 0.665869 0.710554 0.758699 0.789051 0.827524 0.839000 0.852686 0.864293 0.892403 0.899847 0.927063 0.956344 0.960709 0.986770 1.018236 1.023855 1.029569 1.040412 1.064343 1.084767 1.096991 1.106983 1.112646 1.121578 1.135302 1.160413 1.186448 1.208237 1.235694 1.249619 1.331854 1.405671 1.469235 1.683970 1.745284 22.374876 22.486100 22.510222 22.577476 22.625169 22.632626 22.640520 22.665728 31.498021 41.532933 41.551137 29.116432 29.117856 22.045424 15.959376 15.961001 15.959085 15.956658 15.959139 15.957503 15.956765 15.957769 2.407780 2.758254 2.008457 1.417926 1.481522 1.531130 1.351203 1.599590 1.523586 1.529706 1.276541 1.632829 1.249454 1.071948 1.260037 1.133404 1.593639 1.169804 1.652512 1.260917 1.052353 1.257076 1.304757 1.449037 1.231720 1.290962 1.263355 1.313168 1.551459 1.234268 2.301995 2.398822 1.988849 2.394844 2.031868 1.328931 1.101638 1.091335 1.222829 1.102566 1.074672 1.488557 1.144555 1.444398 0.808562 1.458179 1.185689 1.250929 1.478093 0.849986 1.059577 1.200430 1.085416 1.093638 1.046252 1.764831 1.255502 1.476994 1.464307 1.407103 1.592773 1.446007 1.368504 1.374547 1.464032 1.494532 1.802556 1.631527 1.821360 1.248658 1.456284 1.632125 1.803078 1.850475 2.163839 1.472327 1.682988 2.504733 2.322193 2.264209 2.362868 2.413895 2.921176 1.991574 2.212319 2.438887 2.379751 2.331966 2.130324 2.634569 2.711076 2.863050 2.712539 2.781194 2.877280 2.928508 2.798235 2.787167 3.087793 3.083396 3.058501 2.829046 2.897922 2.472931 2.786192 2.541264 2.575012 2.647947 2.648327 2.622814 2.573577 2.561304 2.697605 2.689682 2.923018 2.715070 2.722888 2.821277 2.998034 3.603271 5.129015 5.125137 57.395610 57.412549 57.414902 57.403775 57.396092 57.375120 57.389284 57.372923 80.073991 105.846446 105.845228 5.169901341059D+02 PT1785.200S 2017-12-21T00:57:51.000+01:00 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 N 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 -0.291447 -0.259749 -0.383902 -0.348097 -0.050400 -0.356022 -0.310870 -0.675508 -0.694357 -0.701059 0.276355 0.232781 0.202442 0.242120 0.194085 0.201549 0.214004 0.226292 0.308150 0.216261 0.204333 0.240257 0.239400 0.218745 0.203966 0.213533 0.218290 0.218848 0.00000 -9.94178 -9.89480 -9.89266 -9.88813 -9.88388 -9.88035 -0.99153 -0.91164 -0.84618 -0.72139 -0.70553 -0.65203 -0.62356 -0.58661 -0.54280 -0.52868 -0.51811 -0.47159 -0.43405 -0.41800 -0.40482 -0.39701 -0.38410 -0.37815 -0.36577 -0.35526 -0.34559 -0.33955 -0.33500 -0.32298 -0.31035 -0.30455 -0.29844 -0.29369 -0.28448 -0.27721 -0.23376 -0.21801 -0.21035 0.00465 0.05513 0.07407 0.08928 0.09518 0.09978 0.11374 0.11771 0.12791 0.13303 0.14605 0.14957 0.15692 0.15993 0.16385 0.17223 0.17928 0.18092 0.18492 0.18672 0.19270 0.20049 0.20469 0.21323 0.23445 0.23875 0.25419 0.26492 0.27083 0.27312 0.28021 0.28450 0.28866 0.31113 0.31871 0.32245 0.32737 0.33444 0.35067 0.36348 0.37421 0.38726 0.40255 0.41207 0.41556 0.42712 0.45309 0.46817 0.48957 0.50991 0.52619 0.57523 0.60799 0.61966 0.66587 0.71055 0.75870 0.78905 0.82752 0.83900 0.85269 0.86429 0.89240 0.89985 0.92706 0.95634 0.96071 0.98677 1.01824 1.02385 1.02957 1.04041 1.06434 1.08477 1.09699 1.10698 1.11265 1.12158 1.13530 1.16041 1.18645 1.20824 1.23569 1.24962 1.33185 1.40567 1.46923 1.68397 1.74528 22.37488 22.48610 22.51022 22.57748 22.62517 22.63263 22.64052 22.66573 31.49802 41.53293 41.55114 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 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 -18.78587 -18.73368 -14.01959 -10.03203 -9.94394 -9.94178 -9.89480 -9.89266 -9.88813 -9.88388 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85935 0.94678 0.89277 1.00797 1.15804 1.25546 0.22539 0.37368 0.45328 1.13251 0.85921 0.97148 0.85326 1.25609 1.02718 1.10233 0.43847 0.23766 0.41847 1.15912 0.83120 0.82173 0.70412 0.97603 0.97613 1.17155 0.14092 0.15762 0.44385 1.17429 0.81426 0.72833 0.59876 0.86469 0.92409 0.87581 0.06528 0.18206 0.12122 1.17439 0.81422 0.73555 0.53188 0.79960 0.89615 0.88164 0.03523 0.11842 0.05199 1.17430 0.81432 0.72376 0.61109 0.85608 0.91396 0.88110 0.07240 0.17205 0.12630 1.17444 0.81413 0.74781 0.62206 0.71710 0.95260 0.90432 0.03522 0.18933 0.13756 1.17427 0.81433 0.72753 0.67828 0.90255 0.91884 0.88304 0.19151 0.20915 0.16240 1.17425 0.81433 0.72486 0.69676 0.91190 0.90168 0.89589 0.20779 0.19863 0.17710 1.17426 0.81437 0.72519 0.68505 0.89801 0.91723 0.88428 0.19114 0.22877 0.17027 1.17453 0.81436 0.80062 0.13555 0.83339 0.84599 0.78856 0.07610 0.08708 0.15467 0.51128 0.26326 0.51209 0.28900 0.51327 0.24402 0.51393 0.29583 0.51332 0.28411 0.51619 0.27050 0.50975 0.26211 0.49110 0.19299 0.50984 0.28079 0.50965 0.29014 0.50934 0.24286 0.50965 0.25623 0.50942 0.26754 0.50962 0.28693 0.51078 0.27950 0.51058 0.27425 0.51129 0.27243 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 N 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 -0.305107 -0.296666 -0.382276 -0.348785 -0.039082 -0.345371 -0.294580 -0.661919 -0.703187 -0.688570 0.289143 0.225455 0.198905 0.242702 0.190231 0.202564 0.213317 0.228139 0.315912 0.209375 0.200216 0.247801 0.234121 0.223036 0.203452 0.209727 0.215167 0.216282 0.00000 -3.13296786e-01 -7.67561454e-01 -2.17837639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7963 -1.9509 -0.5537 2.1787 -56.6384 -70.8172 -67.9728 1.8973 3.6587 -0.5274 8.5044 -5.6744 -2.8300 1.8973 3.6587 -0.5274 -32.7761 21.8908 1.1839 -9.4417 6.5920 -1.4396 -4.4527 10.4069 -2.4625 0.2593 -3818.0822 -276.4357 -380.7660 -77.3646 -35.8907 -52.9588 -14.0151 -75.7817 -14.3487 -675.3679 -718.1454 -108.4944 -11.1768 -26.3794 -28.6581 0 -519.601751 6.283E-9 1.977E-5 6.3228163,-4.2187843,-2.104032,1.4106268,2.7201317,-0.3920727 C01 [X(C8H17N1O2)] -0.3132968 -0.7675615 -0.2178376 @ -0.000016840 -0.000013600 0.000024107 -0.000006187 -0.000051828 -0.000003189 -0.000010842 -0.000055663 0.000054267 0.000048288 0.000027810 0.000027493 -0.000027199 0.000024405 -0.000037700 -0.000019278 -0.000010100 -0.000011450 -0.000021976 -0.000000816 -0.000045302 0.000012110 -0.000002578 -0.000047515 0.000005320 -0.000001454 0.000022022 -0.000003460 -0.000004705 0.000012194 0.000049779 0.000070177 -0.000011058 -0.000009034 -0.000000391 0.000000498 -0.000006113 -0.000008529 0.000006800 -0.000004450 -0.000006065 -0.000005205 0.000006977 0.000002143 0.000008811 0.000000943 0.000000522 0.000000286 -0.000010207 0.000002758 -0.000000868 0.000000726 0.000012740 0.000013603 0.000004688 0.000013808 -0.000015185 -0.000007848 0.000005996 0.000000133 -0.000003919 -0.000007142 0.000007022 0.000005398 0.000012678 0.000010081 0.000011246 -0.000002727 -0.000008621 -0.000003950 0.000005162 -0.000008005 -0.000000339 0.000000001 0.000002392 0.000002682 -0.000014146 0.000002568 -0.000003399 0.000001627 -0.000003128 0.000006884 -0.000000082 0.000004950 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000231792 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15855.inp" -scrdir="/scratch/" chk=000231792-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 000231792 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 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000206 0.000054 0.077570 0.032681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.0347925835 144 332 144 44 44 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 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367589 0.000000 2.273754 2.349994 0.000000 2.497549 3.393160 4.374580 0.000000 3.686774 2.914757 1.479546 5.594861 0.000000 3.870432 4.527733 5.841715 1.547260 7.020304 0.000000 1.487114 2.780993 3.638684 1.534766 4.938207 2.549674 0.000000 4.416293 3.497932 2.498970 6.512667 1.547648 7.830026 5.576037 0.000000 4.681533 4.310246 2.463840 6.546412 1.541697 8.049703 6.048043 2.564508 0.000000 5.065482 5.569774 6.841332 2.568857 7.941472 1.544011 3.929947 8.918078 8.830641 0.000000 1.413394 1.260607 1.374046 3.243359 2.497501 4.616136 2.450965 3.274828 3.722666 5.705145 0.000000 2.753120 2.904876 4.119373 1.106627 5.136552 2.183331 2.164086 6.153780 6.083919 2.813801 3.006832 0.000000 2.712141 4.080309 4.520011 1.107622 5.816725 2.186116 2.170151 6.870515 6.544546 2.800077 3.641182 1.785083 0.000000 3.952012 2.572936 2.079202 5.440901 1.105748 6.788472 4.986412 2.164697 2.177281 7.595735 2.602791 4.793700 5.772804 0.000000 4.142146 5.199164 6.307880 2.184618 7.593868 1.109463 2.773180 8.319726 8.611606 2.180748 5.125840 3.098368 2.545871 7.495415 0.000000 4.175229 4.347580 6.029635 2.181269 7.088529 1.108757 2.781887 7.746811 8.264253 2.180877 4.702407 2.524744 3.098237 6.771144 1.777046 0.000000 2.053940 3.765781 4.302337 2.195854 5.682729 2.832433 1.103472 6.206729 6.728449 4.262518 3.281239 3.096258 2.531428 5.880403 2.601647 3.170035 0.000000 2.118999 2.427804 3.880244 2.186215 4.980173 2.820647 1.105358 5.402694 6.278142 4.256975 2.556570 2.508819 3.094850 4.911279 3.146307 2.597307 1.810324 0.000000 2.357913 3.228122 1.021241 4.607114 2.176358 6.103833 3.841875 3.067254 2.642706 7.105185 2.059229 4.538773 4.541696 2.972719 6.434468 6.433343 4.292854 4.296991 0.000000 5.453757 4.269395 3.454452 7.429737 2.194884 8.728491 6.574359 1.105552 2.828875 9.753352 4.229127 6.967592 7.810128 2.509762 9.283259 8.594186 7.258397 6.339925 4.040755 0.000000 4.607806 4.211616 2.798727 6.926151 2.199730 8.267770 5.861061 1.106064 2.824794 9.427071 3.725842 6.717737 7.188400 3.093994 8.634156 8.255596 6.322818 5.788401 3.013808 1.792276 0.000000 4.179432 3.000375 2.737614 6.156043 2.189079 7.341055 5.121147 1.103557 3.517683 8.510686 3.041203 5.832666 6.668924 2.496664 7.816156 7.128814 5.752480 4.757658 3.437920 1.789893 1.795040 0.000000 4.678820 4.467839 2.714881 6.247254 2.196767 7.763318 5.994488 3.527363 1.104364 8.381229 3.846390 5.733395 6.119714 2.520882 8.367662 8.082262 6.709610 6.353587 2.813213 3.833203 3.845391 4.363358 0.000000 5.676469 4.980098 3.424426 7.470867 2.183778 8.942956 6.993138 2.802410 1.103933 9.687878 4.595519 6.919144 7.528111 2.529207 9.561114 9.086855 7.720966 7.122999 3.711352 2.615758 3.154994 3.813192 1.790632 0.000000 4.858064 4.921101 2.758888 6.945805 2.197920 8.469372 6.312880 2.836551 1.107689 9.328500 4.128079 6.640227 6.853240 3.105341 8.910346 8.745889 6.837650 6.626490 2.554954 3.206822 2.646794 3.840961 1.795171 1.783385 0.000000 5.214285 6.051770 6.979298 2.833303 8.143858 2.197938 4.251754 9.225421 8.875379 1.106221 5.981923 3.181776 2.611647 7.880572 2.546517 3.107196 4.471914 4.816629 7.107033 10.089143 9.664193 8.929016 8.332946 9.778107 9.305798 0.000000 5.242706 5.336198 6.730348 2.832500 7.675308 2.197123 4.258522 8.711998 8.540418 1.106014 5.623799 2.626234 3.157400 7.194575 3.106663 2.544391 4.826947 4.476074 7.108785 9.458173 9.328109 8.332805 8.048574 9.315932 9.150905 1.785933 0.000000 6.002182 6.447159 7.850927 3.533617 8.946409 2.202557 4.746320 9.853886 9.889847 1.105393 6.661831 3.826855 3.818026 8.579895 2.526327 2.528061 4.955489 4.948804 8.127742 10.685925 10.367160 9.375902 9.466419 10.736450 10.389053 1.787604 1.787335 0.000000 C8H17NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,8,9,6,4,7,5,11,3,2,1/E:(2,3)/CRV:8.3,10.1/rA:28OO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s4;s5;s5;s6;s1s2s3;s4;s4;s5;s6;s6;s7;s7;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8495088 0.3537006 0.3470632 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= 5050 NPrTT= 25035 LenC2= 4591 LenP2D= 15247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.68D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.266768498569 -519.223531984652 0.043236513917 -519.466403993928 -0.242872009276 -519.368159741490 0.098244252438 -519.571892267981 -0.203732526491 -519.601436560218 -0.029544292238 -519.601635725057 -0.000199164839 -519.601803673202 -0.000167948145 -519.601816352861 -0.000012679659 -519.601716886656 0.000099466205 -519.601716869811 0.000000016845 -519.601717015449 -0.000000145638 -519.601717062635 -0.000000047186 -519.601717077129 -0.000000014493 -519.601717077623 -0.000000000494 -519.601717077662 -0.000000000039 -519.601717077660 0.000000000003 -519.601717078 17 5.169902238295e+02 -2.472220290936e+03 8.055935574453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034467. 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= 10440 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= 5.06D-15 1.15D-09 XBig12= 1.07D+02 5.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 2.44D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 6.71D-02 2.41D-02. 84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 1.32D-05 3.05D-04. 35 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 4.36D-10 2.17D-06. 3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 1.24D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.820 -4.496 86.217 -0.500 -2.018 88.638 170.297 -12.190 130.239 1.770 -10.122 167.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.200S 2017-12-21T01:01:51.000+01:00 -18.78586 -18.73367 -14.01961 -10.03203 -9.94394 -9.94179 -9.89479 -9.89265 -9.88813 -9.88387 -9.88035 -0.99153 -0.91164 -0.84619 -0.72138 -0.70553 -0.65203 -0.62356 -0.58661 -0.54280 -0.52868 -0.51811 -0.47159 -0.43405 -0.41800 -0.40482 -0.39701 -0.38410 -0.37815 -0.36577 -0.35526 -0.34559 -0.33955 -0.33499 -0.32298 -0.31035 -0.30455 -0.29844 -0.29369 -0.28448 -0.27721 -0.23376 -0.21801 -0.21035 0.00464 0.05514 0.07407 0.08929 0.09518 0.09978 0.11374 0.11771 0.12791 0.13304 0.14605 0.14958 0.15692 0.15994 0.16385 0.17224 0.17928 0.18092 0.18492 0.18673 0.19271 0.20049 0.20468 0.21324 0.23447 0.23875 0.25422 0.26492 0.27084 0.27312 0.28021 0.28450 0.28867 0.31113 0.31870 0.32245 0.32738 0.33444 0.35066 0.36347 0.37421 0.38725 0.40257 0.41207 0.41556 0.42713 0.45309 0.46817 0.48956 0.50991 0.52617 0.57526 0.60798 0.61966 0.66587 0.71051 0.75871 0.78904 0.82753 0.83901 0.85270 0.86431 0.89240 0.89985 0.92706 0.95636 0.96072 0.98678 1.01826 1.02386 1.02957 1.04041 1.06435 1.08477 1.09700 1.10698 1.11265 1.12158 1.13531 1.16040 1.18645 1.20823 1.23571 1.24962 1.33186 1.40567 1.46926 1.68395 1.74532 22.37488 22.48610 22.51023 22.57747 22.62518 22.63264 22.64052 22.66573 31.49801 41.53294 41.55114 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 N 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 -0.305145 -0.296716 -0.382383 -0.348691 -0.039025 -0.345358 -0.294678 -0.661889 -0.703097 -0.688565 0.289296 0.225414 0.198888 0.242681 0.190223 0.202558 0.213327 0.228157 0.315951 0.209359 0.200199 0.247782 0.234101 0.223007 0.203431 0.209725 0.215164 0.216284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.305145 -0.296716 -0.066432 0.075611 0.203657 0.047423 0.146806 -0.004548 -0.042559 -0.047392 0.289296 0.00000 -3.51975746e-01 3.48646057e-01 -6.99411706e-01 1.33820228e+02 -4.49583484e+00 8.62165456e+01 -4.99902224e-01 -2.01754096e+00 8.86384239e+01 -13.8602 -8.8936 0.0004 0.0007 0.0009 4.2519 15.0010 37.6772 50.6827 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 14.8937 37.3434 50.6726 66.7631 91.9321 106.0326 147.3867 188.9348 209.2636 226.9675 245.3499 264.7956 294.1000 360.2670 394.8155 405.1801 444.8865 525.8698 534.7309 648.0392 699.7890 743.5572 800.9719 834.0098 877.2370 898.5561 917.7487 932.7252 940.5163 947.5628 1018.1508 1047.6163 1077.6842 1115.3339 1139.8726 1150.7402 1165.3531 1186.9774 1208.4075 1227.6350 1272.1242 1290.5654 1291.7964 1312.0364 1345.0825 1351.0603 1370.2685 1375.1706 1388.8451 1392.9262 1450.6591 1461.9436 1466.5438 1469.8986 1471.6070 1475.6960 1478.2683 1483.7831 1487.4154 1489.7423 1661.1814 2967.1492 2974.8183 2975.7458 2980.0174 2989.3727 3012.2326 3016.2310 3022.4057 3049.1247 3069.3035 3072.4365 3074.3730 3080.4784 3091.9499 3093.9240 3095.1108 3559.1388 2.8823 3.7936 6.1378 1.6251 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