Gaussian 09 GINC-KIMIK2019 CBGUSER 000277927 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9355.inp" -scrdir="/scratch/" chk=000277927.chk nprocshared=4 mem=7GB #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 000277927 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 10 29 10 14 30 14 6 8 10 17 7 18 19 9 11 14 20 21 12 13 15 22 16 23 24 25 26 16 27 28 1.375 0.9951 1.2067 1.379 0.9967 1.2068 1.5396 1.5353 1.5201 1.1284 1.5057 1.1097 1.1128 1.4101 1.4032 1.4996 1.1173 1.116 1.4047 1.495 1.3958 1.0922 1.396 1.0885 1.0995 1.0978 1.1024 1.3981 1.088 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 14 6 6 6 8 8 10 5 5 5 7 7 18 6 6 9 5 5 5 14 14 20 7 7 12 1 1 2 7 7 15 9 9 16 9 9 9 24 24 25 3 3 4 11 11 16 12 12 15 1 3 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 13 13 13 14 14 14 15 15 15 16 16 16 29 30 8 10 17 10 17 17 7 18 19 18 19 19 9 11 11 14 20 21 20 21 21 12 13 13 2 5 5 15 22 22 16 23 23 24 25 26 25 26 26 4 8 8 16 27 27 15 28 28 113.0243 112.3193 112.347 109.2654 109.3789 108.1595 108.922 108.6965 111.0933 109.889 110.0086 110.3678 110.3997 104.9096 121.6277 118.7155 119.6566 113.2356 110.0904 110.8348 108.0532 108.7939 105.5051 119.1895 121.5057 119.3032 120.0217 109.3692 130.6043 120.6567 119.6052 119.7371 120.7094 119.7106 119.58 110.8942 112.4783 112.0153 106.9985 107.4262 106.726 119.5 111.6876 128.7991 119.7694 120.0236 120.2069 120.0161 119.9331 120.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 5 5 18 18 19 19 6 6 11 11 6 6 9 9 5 5 20 20 21 21 7 7 13 13 7 7 7 12 12 12 7 7 22 22 9 9 23 23 11 11 27 27 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 10 10 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 2 5 4 8 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 9 11 9 11 9 11 12 13 12 13 15 22 15 22 3 4 3 4 3 4 16 23 16 23 24 25 26 24 25 26 16 27 16 27 15 28 15 28 12 28 12 28 -2.0711 178.6421 -1.4241 177.3673 -167.1495 -44.7206 70.2989 72.8079 -164.7632 -49.7436 -46.0673 76.3616 -168.6189 68.8727 -170.0538 -53.7102 -170.4453 -49.3718 66.9718 -52.4714 68.6022 -175.0542 -144.0165 36.797 93.4003 -85.7863 -24.7179 156.0955 85.999 -93.8633 -36.1521 143.9855 -151.6758 28.4618 179.6086 0.0648 -0.5303 179.9259 -179.6545 0.7029 0.4803 -179.1622 37.7763 -143.5735 -84.4402 94.21 161.4853 -19.8645 0.2315 -179.7629 179.7855 -0.209 73.7546 -166.4694 -46.2536 -105.7887 13.9873 134.2031 -0.1219 179.8908 179.5201 -0.4672 0.1261 -179.9368 -179.8794 0.0576 -0.1826 179.8804 179.8047 -0.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7163 LenP2D= 24052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.34D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00309 0.00479 0.00633 0.00714 0.00847 0.01478 0.01651 0.01967 0.02019 0.02046 0.02086 0.02098 0.02126 0.02135 0.02141 0.02416 0.03758 0.03961 0.04099 0.04491 0.04548 0.05041 0.05358 0.05878 0.06095 0.07096 0.07264 0.09255 0.09527 0.12950 0.13121 0.15302 0.15901 0.15998 0.16000 0.16003 0.16008 0.16067 0.16154 0.16225 0.16755 0.17985 0.20480 0.21999 0.22237 0.22531 0.23297 0.24504 0.24590 0.25122 0.25334 0.25863 0.27253 0.28991 0.30197 0.30937 0.31569 0.31888 0.32015 0.32168 0.32350 0.32675 0.32897 0.33359 0.33804 0.33974 0.34542 0.34937 0.34998 0.35097 0.35270 0.41503 0.42308 0.44677 0.45592 0.45778 0.46770 0.48088 0.48487 0.48990 0.49381 0.88484 1.00437 RFO step: Lambda=-1.12807335D-07. 1 2 0.00117909 0.00000086 0.00000069 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.64503 1.88317 2.36429 2.65810 1.88157 2.35932 2.94562 2.94942 2.88117 2.08261 2.88096 2.08947 2.08937 2.70178 2.68081 2.86678 2.09352 2.08402 2.67934 2.87481 2.66867 2.07194 2.67032 2.07306 2.09386 2.08513 2.08873 2.66866 2.07049 2.07103 1.90963 1.90521 1.94764 1.92760 1.93009 1.87481 1.89543 1.88626 1.97252 1.88118 1.88438 1.92693 1.92162 1.87389 2.11746 2.08335 2.08227 1.98572 1.90802 1.93270 1.87014 1.87949 1.88422 2.07205 2.12281 2.08807 2.13050 1.94610 2.20601 2.11735 2.07372 2.09211 2.12170 2.07575 2.08572 1.94173 1.93297 1.96278 1.87481 1.86344 1.88418 2.12595 1.94808 2.20870 2.08568 2.09593 2.10158 2.08728 2.09476 2.10114 -0.01514 -3.12260 -0.01386 3.09720 -3.01068 -0.87647 1.14275 1.18835 -2.96062 -0.94141 -0.89879 1.23543 -3.02854 1.13833 -3.05518 -0.98136 -3.02971 -0.94004 1.13378 -0.99364 1.09604 -3.11333 -2.43228 0.74525 1.72322 -1.38243 -0.31886 2.85867 1.48922 -1.63691 -0.61919 2.53786 -2.68524 0.47181 -3.11711 0.04901 0.00903 -3.10803 3.11809 -0.02152 -0.00836 3.13521 0.81037 -2.36352 -1.30063 1.80866 2.95940 -0.21449 -0.00309 -3.13993 3.11448 -0.02236 1.15360 -3.04573 -0.93586 -1.96325 0.12061 2.23048 0.00147 3.13974 3.14106 -0.00386 -0.00380 -3.14006 3.13302 -0.00324 0.00462 3.14086 -3.13364 0.00260 0.00008 0.00001 -0.00006 -0.00001 0.00002 0.00004 -0.00008 -0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00004 0.00000 -0.00014 -0.00023 0.00015 0.00013 -0.00011 -0.00001 -0.00002 -0.00010 -0.00007 0.00002 0.00008 -0.00005 -0.00009 0.00000 -0.00011 -0.00003 -0.00014 0.00000 -0.00006 -0.00003 0.00000 -0.00002 -0.00004 -0.00005 -0.00020 0.00005 0.00008 -0.00011 0.00015 -0.00003 0.00013 -0.00022 0.00015 -0.00015 -0.00018 -0.00005 0.00004 0.00019 0.00007 -0.00007 0.00000 -0.00030 0.00012 0.00010 -0.00007 -0.00004 0.00022 0.00002 -0.00002 0.00000 -0.00005 -0.00008 0.00012 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00005 -0.00014 0.00005 0.00007 0.00004 -0.00004 0.00003 -0.00016 -0.00005 0.00021 0.00002 -0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00012 0.00007 0.00008 -0.00010 -0.00070 -0.00077 -0.00072 -0.00063 -0.00070 -0.00065 -0.00038 -0.00045 -0.00040 -0.00013 -0.00033 0.00007 -0.00024 -0.00045 -0.00004 -0.00045 -0.00066 -0.00026 0.00041 0.00061 0.00040 0.00061 0.00038 0.00059 -0.00042 -0.00031 -0.00029 -0.00019 -0.00052 -0.00041 0.00020 0.00013 0.00010 0.00003 -0.00006 0.00004 0.00004 0.00015 0.00144 0.00124 0.00153 0.00133 0.00133 0.00113 -0.00009 -0.00008 -0.00002 -0.00001 -0.00035 -0.00036 -0.00025 -0.00042 -0.00043 -0.00032 -0.00018 0.00015 -0.00029 0.00004 -0.00006 -0.00011 -0.00007 -0.00012 0.00019 0.00025 -0.00014 -0.00009 0.00021 0.00002 -0.00005 0.00001 0.00000 0.00005 -0.00013 -0.00001 -0.00008 -0.00007 -0.00008 0.00009 0.00000 0.00000 0.00005 0.00008 -0.00011 0.00002 0.00009 0.00006 0.00001 0.00003 0.00005 0.00000 0.00006 0.00000 -0.00004 0.00005 0.00002 0.00002 -0.00009 -0.00014 -0.00008 -0.00013 0.00012 0.00018 -0.00008 -0.00001 0.00008 0.00015 -0.00007 0.00009 -0.00017 -0.00009 0.00001 0.00000 -0.00001 -0.00019 -0.00001 0.00008 0.00013 -0.00003 0.00004 -0.00001 0.00009 -0.00009 0.00003 -0.00008 0.00005 0.00004 -0.00006 0.00002 0.00001 -0.00004 0.00003 -0.00005 -0.00009 0.00013 -0.00001 0.00007 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00004 0.00012 0.00010 0.00006 0.00017 -0.00023 0.00005 -0.00001 -0.00031 -0.00004 -0.00010 -0.00029 -0.00001 -0.00008 -0.00079 -0.00076 -0.00067 -0.00088 -0.00085 -0.00076 -0.00084 -0.00081 -0.00072 -0.00032 -0.00034 -0.00027 -0.00028 -0.00026 -0.00028 0.00043 0.00036 0.00011 0.00004 0.00027 0.00021 -0.00021 0.00022 -0.00015 0.00029 0.00017 0.00049 0.00011 0.00042 0.00078 0.00090 0.00082 0.00094 0.00073 0.00085 0.00003 0.00004 -0.00039 -0.00038 0.00099 0.00089 0.00085 0.00143 0.00133 0.00129 0.00004 -0.00006 -0.00027 -0.00038 0.00012 0.00005 0.00011 0.00004 -0.00016 -0.00008 -0.00005 0.00003 0.00023 0.00004 -0.00010 0.00001 0.00004 0.00006 -0.00027 -0.00024 0.00007 0.00006 -0.00020 0.00008 -0.00002 -0.00009 -0.00002 0.00010 -0.00003 -0.00002 0.00000 0.00005 -0.00010 0.00000 -0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00002 -0.00002 -0.00029 -0.00009 0.00000 -0.00024 0.00027 0.00014 0.00005 -0.00023 0.00023 0.00000 -0.00025 0.00004 -0.00013 0.00010 0.00008 -0.00007 -0.00001 -0.00049 0.00011 0.00018 0.00006 -0.00008 0.00025 0.00001 0.00007 -0.00009 -0.00001 -0.00016 0.00017 0.00002 -0.00006 0.00004 0.00000 -0.00009 0.00008 -0.00019 -0.00004 0.00020 0.00003 0.00002 -0.00002 -0.00014 -0.00006 0.00020 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00018 0.00015 0.00007 -0.00093 -0.00072 -0.00073 -0.00095 -0.00074 -0.00075 -0.00067 -0.00047 -0.00048 -0.00093 -0.00110 -0.00061 -0.00113 -0.00130 -0.00081 -0.00130 -0.00147 -0.00098 0.00008 0.00027 0.00014 0.00033 0.00012 0.00031 0.00001 0.00005 -0.00018 -0.00014 -0.00025 -0.00021 -0.00001 0.00036 -0.00005 0.00032 0.00011 0.00053 0.00015 0.00057 0.00222 0.00213 0.00235 0.00227 0.00206 0.00198 -0.00005 -0.00004 -0.00041 -0.00039 0.00064 0.00053 0.00061 0.00101 0.00090 0.00098 -0.00014 0.00008 -0.00056 -0.00034 0.00006 -0.00007 0.00005 -0.00008 0.00003 0.00016 -0.00019 -0.00006 2.64526 1.88322 2.36418 2.65811 1.88161 2.35937 2.94536 2.94918 2.88124 2.08267 2.88076 2.08956 2.08936 2.70169 2.68079 2.86688 2.09349 2.08400 2.67934 2.87487 2.66857 2.07194 2.67023 2.07306 2.09385 2.08510 2.08869 2.66869 2.07047 2.07101 1.90934 1.90512 1.94764 1.92736 1.93036 1.87495 1.89549 1.88602 1.97275 1.88119 1.88413 1.92697 1.92149 1.87399 2.11754 2.08329 2.08225 1.98522 1.90812 1.93288 1.87020 1.87941 1.88447 2.07206 2.12288 2.08798 2.13049 1.94594 2.20618 2.11737 2.07366 2.09215 2.12170 2.07567 2.08580 1.94154 1.93293 1.96297 1.87485 1.86346 1.88416 2.12581 1.94802 2.20890 2.08568 2.09593 2.10158 2.08726 2.09477 2.10114 -0.01514 -3.12242 -0.01372 3.09727 -3.01161 -0.87719 1.14201 1.18740 -2.96136 -0.94216 -0.89946 1.23496 -3.02902 1.13740 -3.05628 -0.98197 -3.03084 -0.94134 1.13298 -0.99494 1.09457 -3.11431 -2.43219 0.74553 1.72336 -1.38210 -0.31874 2.85898 1.48924 -1.63686 -0.61937 2.53771 -2.68548 0.47160 -3.11712 0.04936 0.00898 -3.10772 3.11820 -0.02099 -0.00822 3.13578 0.81258 -2.36139 -1.29828 1.81093 2.96146 -0.21251 -0.00314 -3.13997 3.11407 -0.02276 1.15424 -3.04520 -0.93525 -1.96224 0.12151 2.23146 0.00133 3.13982 3.14049 -0.00420 -0.00374 -3.14013 3.13306 -0.00333 0.00465 3.14102 -3.13383 0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000019 0.005655 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.389497e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 10 29 10 14 30 14 6 8 10 17 7 18 19 9 11 14 20 21 12 13 15 22 16 23 24 25 26 16 27 28 1.3997 0.9965 1.2511 1.4066 0.9957 1.2485 1.5588 1.5608 1.5246 1.1021 1.5245 1.1057 1.1056 1.4297 1.4186 1.517 1.1078 1.1028 1.4178 1.5213 1.4122 1.0964 1.4131 1.097 1.108 1.1034 1.1053 1.4122 1.0957 1.0959 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 14 6 6 6 8 8 10 5 5 5 7 7 18 6 6 9 5 5 5 14 14 20 7 7 12 1 1 2 7 7 15 9 9 16 9 9 9 24 24 25 3 3 4 11 11 16 12 12 15 1 3 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 13 13 13 14 14 14 15 15 15 16 16 16 29 30 8 10 17 10 17 17 7 18 19 18 19 19 9 11 11 14 20 21 20 21 21 12 13 13 2 5 5 15 22 22 16 23 23 24 25 26 25 26 26 4 8 8 16 27 27 15 28 28 109.4138 109.1606 111.5915 110.4434 110.5861 107.4188 108.6003 108.0745 113.0168 107.784 107.967 110.4047 110.1008 107.3662 121.3216 119.3674 119.3051 113.7732 109.3212 110.7355 107.1511 107.687 107.9578 118.7198 121.6279 119.6375 122.0687 111.5035 126.3951 121.3153 118.8153 119.8693 121.5644 118.9319 119.5031 111.2531 110.751 112.4588 107.4189 106.7672 107.9555 121.8079 111.6168 126.5491 119.5005 120.0877 120.4115 119.5924 120.0206 120.3863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 30 30 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 8 8 17 17 5 5 18 18 19 19 6 6 11 11 6 6 9 9 5 5 20 20 21 21 7 7 13 13 7 7 7 12 12 12 7 7 22 22 9 9 23 23 11 11 27 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 10 10 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 2 5 4 8 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 9 11 9 11 9 11 12 13 12 13 15 22 15 22 3 4 3 4 3 4 16 23 16 23 24 25 26 24 25 26 16 27 16 27 15 28 15 28 12 28 12 -0.8675 -178.9116 -0.7944 177.4565 -172.4994 -50.2179 65.4746 68.0873 -169.6312 -53.9387 -51.4967 70.7848 -173.5227 65.2213 -175.049 -56.2277 -173.5899 -53.8602 64.9611 -56.9314 62.7983 -178.3804 -139.3593 42.6998 98.7335 -79.2074 -18.2696 163.7895 85.3262 -93.7882 -35.4771 145.4084 -153.8528 27.0328 -178.5975 2.8078 0.5175 -178.0772 178.6532 -1.2332 -0.4793 179.6344 46.4306 -135.4198 -74.5208 103.6289 169.561 -12.2894 -0.1768 -179.9046 178.4465 -1.2812 66.0963 -174.5073 -53.6208 -112.4858 6.9106 127.7971 0.0842 179.8936 179.9694 -0.2212 -0.2176 -179.9121 179.5087 -0.1859 0.2645 179.9579 -179.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237693 0.000000 4.459037 5.187647 0.000000 5.529890 5.578417 2.235407 0.000000 2.363831 2.480833 2.759060 3.632915 0.000000 3.607883 2.955436 3.376175 3.989620 1.539594 0.000000 3.927552 3.494080 4.238766 5.308636 2.511164 1.505677 0.000000 3.171841 3.243718 2.383072 2.443965 1.535330 2.554424 3.870796 0.000000 4.698820 4.762027 4.215517 5.661859 3.331665 2.546044 1.410132 4.608016 0.000000 1.375017 1.206740 4.155503 4.877243 1.520074 2.495057 3.084283 2.474388 4.143483 0.000000 4.127997 3.307038 5.529089 6.483524 3.360103 2.503221 1.403172 4.772374 2.432169 3.308114 0.000000 5.502947 5.628532 5.500822 7.054979 4.563135 3.822750 2.427662 5.933761 1.404654 5.112763 2.789504 0.000000 5.201920 5.552618 3.316845 4.913636 3.534419 2.981002 2.535169 4.443840 1.495048 4.731337 3.814117 2.502770 0.000000 4.403034 4.667991 1.379046 1.206772 2.534302 3.141442 4.391528 1.499603 4.761908 3.830660 5.560985 6.140280 4.130088 0.000000 5.027332 4.472432 6.555866 7.723753 4.583913 3.796358 2.431950 6.059525 2.812735 4.466546 1.395784 2.419985 4.307511 6.773459 0.000000 5.649016 5.513118 6.542666 7.969288 5.077330 4.310637 2.805456 6.552511 2.434050 5.249914 2.416799 1.395985 3.793186 7.018407 1.398146 0.000000 2.402428 3.299457 2.378793 3.923447 1.128444 2.190134 2.657629 2.180431 3.016241 2.164190 3.644781 4.167727 3.014328 2.731418 4.641579 4.856312 0.000000 4.486467 3.968501 2.947477 3.365585 2.182735 1.109731 2.159088 2.693323 2.725971 3.447834 3.354491 4.090983 2.659063 2.727897 4.532895 4.824570 2.636194 0.000000 3.980203 2.655779 4.231900 4.350884 2.186548 1.112769 2.161792 2.894680 3.415699 2.660590 2.634132 4.557273 3.999301 3.681838 4.009126 4.794676 3.110433 1.762160 0.000000 2.901846 3.447329 2.838128 2.988323 2.187247 3.513495 4.691045 1.117285 5.396211 2.634261 5.482042 6.649825 5.234272 2.129695 6.716692 7.225201 2.577725 3.772003 3.835066 0.000000 3.747711 3.153852 3.307114 2.640365 2.195830 2.774176 4.227621 1.116039 5.169418 2.790063 4.963824 6.496368 5.139395 2.138390 6.332155 6.991562 3.118941 2.906877 2.674082 1.777791 0.000000 4.004601 2.650872 5.909635 6.577434 3.432396 2.691883 2.162439 4.704778 3.420943 3.033184 1.092238 3.881712 4.694575 5.701804 2.157219 3.405941 3.987121 3.656259 2.404359 5.358624 4.690711 0.000000 6.300560 6.634594 5.867832 7.556841 5.367055 4.704039 3.415246 6.659263 2.161849 6.026663 3.878026 1.088539 2.699763 6.681859 3.403715 2.152659 4.819397 4.810908 5.515526 7.350916 7.303602 4.970227 0.000000 5.938486 5.992734 3.509075 4.684793 3.970161 3.138789 2.948795 4.650447 2.148608 5.275716 4.236129 3.141504 1.099481 4.137743 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1.4524 -9.7898 40.5223 4.3133 -3237.3302 -1325.9762 -409.0256 -80.7079 74.6112 44.4593 -89.1020 -28.4709 -20.4531 -721.3835 -631.8669 -261.7140 86.8701 33.9195 -0.4923 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320344 0.000000 4.635263 5.261571 0.000000 5.703990 5.470078 2.321318 0.000000 2.418302 2.480632 2.876533 3.665679 0.000000 3.658328 2.981569 3.504146 3.928940 1.558756 0.000000 3.958760 3.531601 4.503213 5.336256 2.571433 1.524536 0.000000 3.282868 3.185316 2.419122 2.473043 1.560764 2.579965 3.944785 0.000000 4.694128 4.803628 4.556562 5.807179 3.397489 2.575746 1.429721 4.726505 0.000000 1.399691 1.251127 4.259987 4.898194 1.524648 2.532676 3.120204 2.487013 4.163438 0.000000 4.190208 3.370864 5.799082 6.468435 3.439246 2.541251 1.418623 4.836777 2.458064 3.376802 0.000000 5.472875 5.666615 5.880601 7.223765 4.633914 3.861426 2.450013 6.056690 1.417845 5.123790 2.805424 0.000000 5.223781 5.614444 3.678057 5.157193 3.613328 3.020679 2.576736 4.604776 1.521285 4.771046 3.866323 2.541232 0.000000 4.557060 4.625729 1.406607 1.248497 2.578045 3.143476 4.486192 1.517033 4.936759 3.868821 5.640839 6.337630 4.360745 0.000000 5.061231 4.536391 6.888233 7.765976 4.675014 3.851921 2.467652 6.149270 2.852706 4.523875 1.412200 2.441713 4.373328 6.902138 0.000000 5.641860 5.568511 6.921996 8.093855 5.166986 4.368943 2.844987 6.670051 2.470743 5.284288 2.439818 1.413074 3.853300 7.199355 1.412194 0.000000 2.421783 3.308278 2.527328 4.006493 1.102071 2.202800 2.773871 2.178952 3.144026 2.140498 3.793425 4.318188 3.124176 2.793856 4.819414 5.035217 0.000000 4.508481 3.988506 2.999470 3.297994 2.169129 1.105702 2.173064 2.713695 2.746639 3.465358 3.391431 4.129997 2.672058 2.698427 4.591803 4.886665 2.583497 0.000000 4.036284 2.670373 4.271972 4.144223 2.171504 1.105648 2.169161 2.840168 3.443410 2.700830 2.660987 4.595390 4.035885 3.578403 4.058354 4.851205 3.091706 1.781803 0.000000 3.039115 3.437569 2.769542 3.052968 2.192598 3.530922 4.754247 1.107843 5.477954 2.664106 5.561552 6.740196 5.336240 2.126010 6.813786 7.328500 2.525607 3.758160 3.807198 0.000000 3.820446 3.030538 3.336858 2.605304 2.207038 2.806637 4.269577 1.102818 5.265410 2.776086 4.970748 6.583357 5.300201 2.129359 6.357729 7.056174 3.100175 2.989317 2.622979 1.787986 0.000000 4.120230 2.741497 6.120754 6.479790 3.507055 2.719846 2.171179 4.735133 3.446536 3.139224 1.096425 3.901832 4.744416 5.723714 2.176856 3.434206 4.119204 3.682530 2.416333 5.429927 4.652473 0.000000 6.255325 6.673207 6.266420 7.780010 5.436259 4.743973 3.442057 6.796512 2.172244 6.031173 3.902429 1.097018 2.725130 6.909264 3.433736 2.174177 4.962480 4.849121 5.557867 7.444862 7.411635 4.998835 0.000000 5.908633 5.979764 3.701167 4.770333 3.953757 3.096246 2.944962 4.694153 2.182672 5.249061 4.253149 3.231756 1.108022 4.216935 4.877606 4.465858 3.686908 2.407509 3.967060 5.558445 5.252033 5.030824 3.425436 0.000000 5.967484 6.577342 4.393015 6.051687 4.601587 4.105134 3.483311 5.594477 2.172853 5.688619 4.630445 2.624574 1.103405 5.268706 4.860328 4.036423 3.964845 3.765981 5.118291 6.241353 6.352185 5.601277 2.342433 1.782469 0.000000 4.607777 5.283366 2.721766 4.502188 3.028473 2.907819 2.881673 3.870575 2.195619 4.283560 4.236386 3.331573 1.105309 3.579341 4.924440 4.560070 2.343262 2.573830 3.998076 4.473414 4.714283 4.985875 3.566808 1.776524 1.786383 0.000000 5.595721 4.889075 7.873465 8.646990 5.487342 4.719403 3.456744 6.930384 3.948329 5.095689 2.178567 3.438750 5.468896 7.800396 1.095656 2.182026 5.715271 5.528497 4.744386 7.550775 7.039257 2.507528 4.343628 5.950396 5.935147 6.003160 0.000000 6.510967 6.520486 7.926181 9.168529 6.225159 5.464866 3.940896 7.742592 3.458600 6.266874 3.437229 2.178873 4.719687 8.266294 2.181997 1.095944 6.037861 5.963340 5.926748 8.366826 8.141182 4.345635 2.501645 5.343071 4.705656 5.465270 2.521182 0.000000 0.996531 2.398263 5.604575 6.536171 3.287054 4.402009 4.601826 4.073725 5.419359 1.969635 4.552717 6.057504 6.099218 5.438124 5.312497 6.019339 3.403879 5.336247 4.613854 3.759315 4.442062 4.331243 6.875368 6.797315 6.823815 5.550293 5.666072 6.810805 0.000000 5.623915 6.211621 0.995683 2.394528 3.823764 4.250510 5.207468 3.283059 5.105323 5.241257 6.560291 6.402533 4.003779 1.972127 7.611347 7.542691 3.471005 3.550864 4.996322 3.631095 4.081101 6.930470 6.671178 3.848118 4.585073 3.134854 8.629234 8.521116 6.595184 0.000000 0.7271872 0.3579340 0.2773732 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7129 LenP2D= 23854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.79D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.247486094504 -765.232576854644 0.014909239860 -765.489807793420 -0.257230938776 -765.428216853109 0.061590940311 -765.604767812092 -0.176550958982 -765.628141945341 -0.023374133249 -765.628326362722 -0.000184417381 -765.628431930752 -0.000105568030 -765.628438903946 -0.000006973193 -765.628478132653 -0.000039228708 -765.628477194088 0.000000938565 -765.628478587712 -0.000001393623 -765.628478591144 -0.000000003433 -765.628478614761 -0.000000023616 -765.628478615608 -0.000000000847 -765.628478615674 -0.000000000066 -765.628478615700 -0.000000000026 -765.628478615700 0.000000000000 -765.628478616 18 7.628047581237e+02 -3.996681177875e+03 1.364728922874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.53779110e-02 2.40139406e-01 8.68369096e-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 8 8 8 8 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 0.003039127 0.000870838 0.031281034 -0.014021428 -0.039453672 -0.056892841 -0.015155571 0.009449598 0.024532769 0.050502437 0.019109821 -0.044942895 -0.006125785 0.005415936 0.008258594 0.005156313 0.005846486 -0.012527511 0.002683387 -0.002716466 -0.007392310 0.010100935 -0.017012759 -0.005183925 -0.002153545 0.004445186 0.004777769 0.009395334 0.033743695 0.040635106 0.000487337 -0.007340420 -0.003966467 -0.000972083 0.002942034 0.002265716 0.009575024 0.006421981 0.004670557 -0.028288174 -0.014133092 0.024700958 -0.007307488 -0.007545829 -0.001213872 -0.011585245 0.000114791 0.002425946 0.003809996 -0.010794418 -0.012576096 0.000550111 -0.001069050 0.003476370 0.000104076 -0.000477109 0.005256613 -0.002515715 0.004865988 -0.001828156 -0.001264679 0.005185633 0.005261421 0.001406093 -0.001353573 -0.002012885 -0.000836909 0.004692869 0.002577948 0.003052442 0.003293794 -0.004363512 -0.004250874 0.001950069 0.001727668 0.001119396 0.000758869 -0.001152191 -0.003586821 -0.003811863 -0.001082607 -0.005051593 0.000423892 0.001257870 0.000639743 0.000244244 -0.004539016 0.001494158 -0.004067471 -0.003432054 0.056892841 0.014272720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.642373701996 -765.642489135904 -0.000115433907 -765.642488184252 0.000000951652 -765.642489750646 -0.000001566394 -765.642490211874 -0.000000461228 -765.642490259863 -0.000000047989 -765.642490260828 -0.000000000965 -765.642490260920 -0.000000000092 -765.642490260965 -0.000000000045 -765.642490260947 0.000000000018 -765.642490261 10 7.619862982888e+02 -3.959149910868e+03 1.346443466466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825397 -18.820626 -18.781861 -18.776624 -10.053938 -10.046280 -9.940405 -9.937278 -9.914116 -9.911586 -9.910886 -9.902119 -9.900572 -9.900159 -9.898492 -9.892445 -1.030843 -1.026302 -0.950968 -0.945936 -0.783065 -0.761246 -0.702343 -0.691661 -0.660313 -0.626046 -0.608841 -0.573968 -0.543757 -0.532833 -0.512064 -0.470478 -0.454350 -0.452661 -0.432524 -0.424319 -0.420399 -0.409498 -0.400358 -0.397187 -0.381006 -0.374981 -0.363502 -0.362510 -0.353963 -0.350947 -0.342487 -0.336187 -0.332674 -0.322873 -0.305101 -0.292735 -0.290809 -0.289916 -0.283183 -0.250550 -0.239077 -0.218921 -0.212118 -0.072363 -0.059189 -0.034706 -0.031286 0.020634 0.031064 0.083558 0.086410 0.091355 0.100303 0.108879 0.115500 0.127070 0.132576 0.136318 0.137621 0.143069 0.148440 0.150529 0.157112 0.167481 0.174310 0.181851 0.190284 0.197822 0.207355 0.225596 0.236610 0.246625 0.253682 0.256767 0.266189 0.272537 0.282916 0.296714 0.304707 0.308951 0.322205 0.338887 0.342568 0.343243 0.362778 0.366229 0.370572 0.374012 0.382478 0.388208 0.395827 0.400809 0.404952 0.421900 0.423973 0.430231 0.448362 0.450539 0.465110 0.470635 0.483591 0.487420 0.497942 0.515084 0.537408 0.545900 0.571332 0.576522 0.587307 0.602639 0.613303 0.622067 0.636370 0.665778 0.674068 0.688564 0.705365 0.728096 0.740454 0.752869 0.762836 0.788567 0.806044 0.817582 0.818632 0.833595 0.866541 0.874603 0.909079 0.913001 0.951030 0.961365 0.975681 0.990899 0.997063 1.023178 1.036897 1.051053 1.088101 1.098077 1.136449 1.165071 1.176610 1.201853 1.218369 1.228388 1.262275 1.304946 1.312866 1.364197 1.451050 1.484335 1.589546 1.631984 1.687407 1.713186 22.302748 22.379744 22.450975 22.541368 22.583836 22.589798 22.639690 22.647018 22.671046 22.693997 22.703473 22.796706 41.436467 41.453808 41.519174 41.535943 29.116226 29.115911 29.116943 29.116914 15.957584 15.956557 15.956874 15.955437 15.955465 15.955072 15.955993 15.955872 15.955759 15.954878 15.954516 15.955593 2.510805 2.512287 2.859781 2.855609 1.448863 1.473243 1.514182 1.522337 1.693382 1.572886 1.527416 1.872712 1.644337 1.445178 1.519127 1.374592 1.087039 1.635642 1.272761 2.410493 1.778747 1.653839 1.592766 1.446900 1.491698 1.191793 1.370365 1.271272 2.053983 1.629018 1.385753 1.329720 1.814220 1.302108 1.069744 1.508597 2.297115 1.680159 2.181364 2.444454 2.441397 1.164671 1.205200 2.301652 2.307687 1.455630 1.407044 1.519537 1.561708 1.293311 1.147140 1.554913 1.584900 1.283666 1.232126 1.671271 1.312898 1.462212 1.424780 1.234172 1.332826 1.576173 1.420457 1.343733 1.580669 1.530743 1.598894 1.345588 1.387470 1.456093 1.262248 1.421219 1.391487 1.691646 1.528336 1.525989 1.742123 1.535141 1.519599 1.664938 1.673501 1.837226 1.770722 1.634370 1.733003 1.763610 2.021749 1.813886 1.539202 2.086795 1.757288 2.027988 1.668842 1.790239 2.036599 1.817646 2.480166 1.901363 2.242282 2.897812 2.096755 2.295068 2.451263 2.130616 2.118799 2.085457 2.339563 2.209576 2.550145 2.353035 2.130207 2.594115 2.957900 2.084126 2.685256 2.320311 2.532021 2.477951 2.332259 2.441515 2.780300 2.574256 2.653309 2.825893 2.804718 2.926531 2.648905 2.835888 2.868014 2.993867 2.995460 2.920554 2.796344 2.894389 2.845032 2.999507 2.785871 2.954841 2.873075 2.682757 2.727887 2.768110 2.833351 2.706227 2.756558 2.688286 3.015872 2.700682 2.772997 2.910635 2.875758 3.028624 4.750001 4.779232 5.178086 5.195869 57.411085 57.404021 57.402449 57.411523 57.405711 57.404188 57.392226 57.385293 57.397944 57.392689 57.394051 57.384480 105.855080 105.853075 105.842277 105.841139 7.619862982888D+02 PT2267.100S 2018-03-25T23:34:59.000+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 O O O O 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 -0.411093 -0.205032 -0.431578 -0.190631 -0.117150 -0.653767 0.388999 -0.529736 0.298239 0.129435 -0.408164 -0.422030 -0.891617 0.174160 -0.261370 -0.238356 0.295435 0.232781 0.251481 0.267996 0.259643 0.264795 0.235853 0.233088 0.233490 0.270013 0.230769 0.228775 0.378488 0.387084 0.00000 -10.04628 -9.94041 -9.93728 -9.91412 -9.91159 -9.91089 -9.90212 -9.90057 -9.90016 -9.89849 -9.89244 -1.03084 -1.02630 -0.95097 -0.94594 -0.78306 -0.76125 -0.70234 -0.69166 -0.66031 -0.62605 -0.60884 -0.57397 -0.54376 -0.53283 -0.51206 -0.47048 -0.45435 -0.45266 -0.43252 -0.42432 -0.42040 -0.40950 -0.40036 -0.39719 -0.38101 -0.37498 -0.36350 -0.36251 -0.35396 -0.35095 -0.34249 -0.33619 -0.33267 -0.32287 -0.30510 -0.29273 -0.29081 -0.28992 -0.28318 -0.25055 -0.23908 -0.21892 -0.21212 -0.07236 -0.05919 -0.03471 -0.03129 0.02063 0.03106 0.08356 0.08641 0.09135 0.10030 0.10888 0.11550 0.12707 0.13258 0.13632 0.13762 0.14307 0.14844 0.15053 0.15711 0.16748 0.17431 0.18185 0.19028 0.19782 0.20735 0.22560 0.23661 0.24662 0.25368 0.25677 0.26619 0.27254 0.28292 0.29671 0.30471 0.30895 0.32220 0.33889 0.34257 0.34324 0.36278 0.36623 0.37057 0.37401 0.38248 0.38821 0.39583 0.40081 0.40495 0.42190 0.42397 0.43023 0.44836 0.45054 0.46511 0.47063 0.48359 0.48742 0.49794 0.51508 0.53741 0.54590 0.57133 0.57652 0.58731 0.60264 0.61330 0.62207 0.63637 0.66578 0.67407 0.68856 0.70536 0.72810 0.74045 0.75287 0.76284 0.78857 0.80604 0.81758 0.81863 0.83359 0.86654 0.87460 0.90908 0.91300 0.95103 0.96137 0.97568 0.99090 0.99706 1.02318 1.03690 1.05105 1.08810 1.09808 1.13645 1.16507 1.17661 1.20185 1.21837 1.22839 1.26227 1.30495 1.31287 1.36420 1.45105 1.48434 1.58955 1.63198 1.68741 1.71319 22.30275 22.37974 22.45098 22.54137 22.58384 22.58980 22.63969 22.64702 22.67105 22.69400 22.70347 22.79671 41.43647 41.45381 41.51917 41.53594 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85934 0.95693 0.88752 1.24995 1.09492 1.09569 0.49839 0.30878 0.32197 1.13254 0.85914 0.97679 0.85390 1.02396 1.17814 1.17284 0.37460 0.31671 0.34770 1.13237 0.85938 0.95320 0.89347 1.23306 1.04053 1.16926 0.47579 0.25868 0.40737 1.13255 0.85913 0.97983 0.84970 1.02682 1.24952 1.09487 0.30566 0.40268 0.31613 1.17431 0.81404 0.72864 0.59782 0.84089 0.85374 0.93524 0.02431 0.05359 0.12075 1.17424 0.81411 0.71691 0.74444 0.87186 0.92837 0.88178 0.09496 0.24114 0.14782 1.17439 0.81390 0.75116 0.42845 0.88960 0.88577 0.80693 -0.12117 -0.10339 0.09143 1.17424 0.81414 0.72751 0.66716 0.86418 0.86420 0.95927 0.09277 0.11327 0.22774 1.17441 0.81388 0.75443 0.42560 0.90704 0.86925 0.79525 -0.07452 -0.06271 0.11558 1.17470 0.81378 0.81027 0.26229 0.71523 0.91482 0.78289 0.17831 0.13053 0.06165 1.17439 0.81402 0.75357 0.55273 0.91430 0.89500 0.80335 0.05179 0.19379 0.25096 1.17440 0.81403 0.75318 0.54057 0.90824 0.89539 0.80664 0.07181 0.19811 0.24363 1.17418 0.81426 0.72083 0.74766 0.92153 0.89252 0.91900 0.23633 0.19388 0.23459 1.17472 0.81389 0.81259 0.24798 0.77107 0.87427 0.76576 0.14539 0.11876 0.09753 1.17441 0.81415 0.75372 0.52847 0.91783 0.89128 0.79842 0.06347 0.12347 0.18798 1.17442 0.81415 0.75506 0.53152 0.92948 0.87854 0.79574 0.14398 0.03034 0.18423 0.51007 0.20090 0.51464 0.25744 0.51019 0.24496 0.50457 0.23298 0.50606 0.22940 0.51470 0.22653 0.51704 0.25489 0.50801 0.26205 0.51194 0.25776 0.50901 0.24239 0.51618 0.25664 0.51621 0.25799 0.47243 0.14722 0.47189 0.14326 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 O O O O 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 -0.405865 -0.236319 -0.423121 -0.216889 -0.143330 -0.615615 0.382935 -0.504484 0.281778 0.155539 -0.403895 -0.406016 -0.854774 0.178058 -0.253203 -0.237465 0.289036 0.227927 0.244851 0.262455 0.264540 0.258769 0.228076 0.229936 0.230298 0.248601 0.227180 0.225800 0.380352 0.384848 0.00000 -1.17923804e-01 2.87721560e-01 9.45203249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2997 0.7313 2.4025 2.5291 -95.4936 -85.1750 -98.7644 -0.0206 5.7449 -0.4367 -2.3493 7.9693 -5.6201 -0.0206 5.7449 -0.4367 -60.0167 8.0612 -2.5514 8.9916 -15.6557 40.9038 -5.7877 -12.8125 39.7758 2.7757 -3322.5681 -1309.7770 -460.5997 -36.2104 121.1531 60.5893 -85.5118 -4.9761 -8.0634 -721.4050 -691.5245 -270.9905 98.0237 36.6389 -9.3404 0 -765.6424903 5.485E-9 3.183E-5 -1.7466264,5.9250095,-4.1783831,-0.0153029,4.2711872,-0.3247034 C01 [X(C12H14O4)] -0.1179238 0.2877216 0.9452032 @ 0.000015346 0.000020902 0.000105191 0.000013320 0.000035643 0.000054403 0.000016141 -0.000012162 0.000001672 0.000022975 0.000041316 -0.000012195 0.000022336 0.000041323 -0.000057698 -0.000026288 -0.000043649 0.000073100 0.000021800 -0.000007427 -0.000019296 -0.000013502 -0.000075134 0.000009227 0.000008668 -0.000042015 -0.000017392 -0.000052633 -0.000007476 -0.000172532 -0.000028785 0.000019437 -0.000002694 -0.000030953 -0.000012181 -0.000015090 0.000016366 0.000010049 0.000034017 -0.000070229 -0.000008810 0.000007671 0.000031561 -0.000002628 -0.000022458 0.000014705 0.000022903 0.000009501 0.000003455 -0.000005814 0.000028426 0.000008831 0.000022870 0.000001013 0.000000669 -0.000009688 0.000013111 -0.000006127 0.000011499 0.000007433 0.000015514 0.000014831 0.000002018 0.000014761 -0.000009674 0.000019724 0.000006996 -0.000004323 0.000002226 -0.000019508 -0.000002743 -0.000008016 0.000000931 -0.000014176 0.000002439 -0.000009468 0.000017330 -0.000014231 0.000005693 0.000001059 0.000001148 0.000006881 -0.000006731 -0.000001431 0.000001634 -0.000012089 -0.000024431 0.000008907 0.000017559 -0.000004853 208.12599999999992 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000277927 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14240.inp" -scrdir="/scratch/" chk=000277927-Freq.chk nprocshared=4 mem=3GB #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 000277927 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000178 0.000035 0.156629 0.031487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.0776494809 188 440 188 59 59 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 30 30 30 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320344 0.000000 4.635264 5.261571 0.000000 5.703990 5.470077 2.321318 0.000000 2.418302 2.480632 2.876533 3.665679 0.000000 3.658329 2.981569 3.504146 3.928939 1.558756 0.000000 3.958761 3.531602 4.503214 5.336255 2.571433 1.524537 0.000000 3.282869 3.185316 2.419122 2.473042 1.560765 2.579965 3.944785 0.000000 4.694128 4.803627 4.556562 5.807179 3.397489 2.575747 1.429721 4.726505 0.000000 1.399691 1.251127 4.259987 4.898194 1.524648 2.532677 3.120204 2.487014 4.163438 0.000000 4.190208 3.370865 5.799082 6.468435 3.439247 2.541251 1.418623 4.836777 2.458064 3.376803 0.000000 5.472875 5.666615 5.880601 7.223764 4.633914 3.861427 2.450012 6.056691 1.417845 5.123790 2.805424 0.000000 5.223781 5.614444 3.678057 5.157193 3.613328 3.020679 2.576736 4.604776 1.521286 4.771046 3.866323 2.541232 0.000000 4.557061 4.625729 1.406607 1.248496 2.578046 3.143475 4.486193 1.517033 4.936759 3.868822 5.640839 6.337630 4.360745 0.000000 5.061231 4.536391 6.888234 7.765976 4.675014 3.851922 2.467652 6.149271 2.852706 4.523875 1.412200 2.441713 4.373329 6.902139 0.000000 5.641859 5.568510 6.921996 8.093854 5.166986 4.368943 2.844986 6.670051 2.470743 5.284288 2.439817 1.413074 3.853300 7.199355 1.412194 0.000000 2.421783 3.308277 2.527329 4.006493 1.102071 2.202800 2.773871 2.178953 3.144025 2.140497 3.793425 4.318188 3.124176 2.793857 4.819414 5.035216 0.000000 4.508481 3.988506 2.999470 3.297993 2.169129 1.105701 2.173064 2.713695 2.746639 3.465358 3.391431 4.129997 2.672057 2.698427 4.591803 4.886665 2.583497 0.000000 4.036285 2.670373 4.271972 4.144222 2.171504 1.105648 2.169161 2.840168 3.443410 2.700831 2.660988 4.595390 4.035885 3.578403 4.058355 4.851205 3.091706 1.781803 0.000000 3.039116 3.437569 2.769542 3.052967 2.192598 3.530923 4.754248 1.107844 5.477954 2.664107 5.561553 6.740196 5.336240 2.126010 6.813787 7.328500 2.525607 3.758160 3.807199 0.000000 3.820446 3.030538 3.336858 2.605304 2.207038 2.806637 4.269577 1.102817 5.265410 2.776086 4.970748 6.583357 5.300201 2.129360 6.357729 7.056173 3.100174 2.989317 2.622979 1.787986 0.000000 4.120229 2.741496 6.120753 6.479789 3.507055 2.719846 2.171180 4.735133 3.446536 3.139223 1.096426 3.901833 4.744417 5.723714 2.176857 3.434206 4.119203 3.682530 2.416334 5.429927 4.652473 0.000000 6.255325 6.673207 6.266420 7.780009 5.436259 4.743973 3.442056 6.796512 2.172243 6.031173 3.902429 1.097017 2.725129 6.909264 3.433737 2.174178 4.962480 4.849120 5.557867 7.444862 7.411634 4.998835 0.000000 5.908634 5.979764 3.701168 4.770334 3.953757 3.096246 2.944962 4.694153 2.182672 5.249062 4.253149 3.231756 1.108021 4.216936 4.877607 4.465857 3.686908 2.407509 3.967061 5.558445 5.252033 5.030825 3.425435 0.000000 5.967483 6.577341 4.393015 6.051686 4.601587 4.105134 3.483311 5.594476 2.172853 5.688618 4.630445 2.624574 1.103405 5.268706 4.860328 4.036423 3.964845 3.765980 5.118291 6.241353 6.352184 5.601277 2.342433 1.782469 0.000000 4.607777 5.283366 2.721766 4.502188 3.028474 2.907819 2.881673 3.870575 2.195619 4.283560 4.236386 3.331573 1.105310 3.579342 4.924441 4.560070 2.343262 2.573830 3.998076 4.473414 4.714283 4.985876 3.566808 1.776524 1.786383 0.000000 5.595721 4.889075 7.873464 8.646989 5.487342 4.719403 3.456743 6.930384 3.948329 5.095688 2.178566 3.438750 5.468896 7.800396 1.095655 2.182026 5.715270 5.528497 4.744386 7.550775 7.039257 2.507528 4.343628 5.950396 5.935147 6.003160 0.000000 6.510967 6.520486 7.926181 9.168529 6.225159 5.464866 3.940896 7.742592 3.458599 6.266874 3.437229 2.178873 4.719687 8.266295 2.181997 1.095945 6.037860 5.963340 5.926748 8.366826 8.141181 4.345636 2.501645 5.343070 4.705655 5.465269 2.521183 0.000000 0.996530 2.398264 5.604575 6.536170 3.287055 4.402010 4.601827 4.073726 5.419358 1.969635 4.552718 6.057504 6.099218 5.438124 5.312498 6.019338 3.403878 5.336247 4.613854 3.759315 4.442062 4.331243 6.875367 6.797316 6.823814 5.550292 5.666072 6.810805 0.000000 5.623916 6.211622 0.995684 2.394529 3.823765 4.250510 5.207469 3.283059 5.105324 5.241258 6.560292 6.402533 4.003779 1.972128 7.611348 7.542691 3.471006 3.550865 4.996323 3.631095 4.081101 6.930471 6.671178 3.848119 4.585073 3.134854 8.629234 8.521116 6.595185 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,15,12,11,6,8,9,7,5,14,10,3,4,1,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,14.1,16.1/rA:30OO1OO1CCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s1s2s5;s7;s9;s9;s3s4s8;s11;s12s15;s5;s6;s6;s8;s8;s11;s12;s13;s13;s13;s15;s16;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7271872 0.3579340 0.2773731 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= 7750 NPrTT= 39718 LenC2= 7129 LenP2D= 23854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.79D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.265301633199 -765.180096014610 0.085205618588 -765.461260929672 -0.281164915061 -765.453199410187 0.008061519484 -765.595888854061 -0.142689443874 -765.642040555258 -0.046151701197 -765.642323965454 -0.000283410196 -765.642473848916 -0.000149883462 -765.642485622071 -0.000011773155 -765.642481445857 0.000004176214 -765.642479185735 0.000002260122 -765.642481985861 -0.000002800126 -765.642481963221 0.000000022641 -765.642482004064 -0.000000040843 -765.642482005005 -0.000000000941 -765.642482005115 -0.000000000111 -765.642482005156 -0.000000000041 -765.642482005163 -0.000000000007 -765.642482005 18 7.619863580464e+02 -3.959149917693e+03 1.346443428160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.45D+02 6.84D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 7.13D+01 2.03D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 2.74D-01 5.84D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.02D-04 9.41D-04. 62 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 1.56D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 1.39D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 6.59D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.550 11.147 140.878 10.822 -15.240 104.440 272.012 27.047 252.209 33.033 -52.837 216.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1665.500S 2018-03-25T23:42:03.000+02:00 -18.82539 -18.82063 -18.78186 -18.77663 -10.05394 -10.04628 -9.94040 -9.93727 -9.91412 -9.91159 -9.91088 -9.90212 -9.90057 -9.90016 -9.89849 -9.89244 -1.03084 -1.02630 -0.95097 -0.94594 -0.78306 -0.76124 -0.70234 -0.69166 -0.66031 -0.62605 -0.60884 -0.57397 -0.54376 -0.53283 -0.51206 -0.47048 -0.45435 -0.45266 -0.43252 -0.42432 -0.42040 -0.40950 -0.40036 -0.39719 -0.38101 -0.37498 -0.36350 -0.36251 -0.35396 -0.35095 -0.34249 -0.33619 -0.33267 -0.32287 -0.30510 -0.29274 -0.29081 -0.28992 -0.28318 -0.25055 -0.23908 -0.21892 -0.21212 -0.07236 -0.05919 -0.03471 -0.03129 0.02064 0.03106 0.08356 0.08641 0.09136 0.10030 0.10888 0.11550 0.12707 0.13258 0.13632 0.13762 0.14307 0.14844 0.15053 0.15711 0.16748 0.17431 0.18185 0.19029 0.19782 0.20736 0.22560 0.23660 0.24662 0.25368 0.25677 0.26619 0.27254 0.28291 0.29672 0.30471 0.30895 0.32220 0.33889 0.34257 0.34325 0.36278 0.36622 0.37057 0.37401 0.38247 0.38821 0.39583 0.40081 0.40495 0.42191 0.42398 0.43022 0.44837 0.45054 0.46511 0.47063 0.48359 0.48742 0.49796 0.51509 0.53741 0.54591 0.57133 0.57652 0.58731 0.60264 0.61331 0.62207 0.63637 0.66578 0.67407 0.68856 0.70537 0.72810 0.74045 0.75286 0.76284 0.78857 0.80605 0.81758 0.81863 0.83360 0.86654 0.87461 0.90909 0.91300 0.95103 0.96136 0.97568 0.99090 0.99706 1.02317 1.03690 1.05105 1.08810 1.09808 1.13644 1.16507 1.17661 1.20185 1.21837 1.22839 1.26228 1.30494 1.31286 1.36420 1.45105 1.48433 1.58954 1.63199 1.68741 1.71319 22.30275 22.37974 22.45097 22.54137 22.58384 22.58980 22.63969 22.64702 22.67105 22.69400 22.70347 22.79670 41.43647 41.45381 41.51917 41.53594 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 O O O O 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 -0.405856 -0.236311 -0.423138 -0.216882 -0.143198 -0.615587 0.382959 -0.504527 0.281750 0.155486 -0.403882 -0.406027 -0.854779 0.178070 -0.253207 -0.237464 0.288996 0.227916 0.244832 0.262447 0.264535 0.258770 0.228084 0.229934 0.230301 0.248597 0.227180 0.225797 0.380350 0.384852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.025506 -0.236311 -0.038285 -0.216882 0.145798 -0.142838 0.382959 0.022455 0.281750 0.155486 -0.145112 -0.177943 -0.145947 0.178070 -0.026027 -0.011668 0.00000 1.09721260e-01 -2.80644412e-01 9.48312147e-01 1.64550496e+02 1.11472761e+01 1.40877828e+02 1.08215405e+01 -1.52396249e+01 1.04440475e+02 -8.4224 -7.4125 -6.0887 -0.0007 -0.0006 -0.0001 8.0063 30.5195 34.8862 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2663 30.4890 34.8612 58.8991 68.9950 78.9252 127.3508 134.4912 154.0800 195.5511 239.4800 255.2392 299.5281 331.3236 400.2024 409.2610 447.2916 468.3419 510.6350 523.3052 545.6276 564.9536 595.3046 612.2350 629.6669 662.2852 714.0824 726.0329 746.2801 763.8317 793.7142 834.8136 845.2992 878.9574 881.8095 950.8054 972.1030 989.0941 991.0899 1018.1356 1043.8544 1048.7766 1054.3285 1066.8840 1085.0007 1114.7091 1170.7392 1177.0780 1190.6446 1208.8183 1231.4161 1242.7408 1278.4401 1298.8763 1300.3277 1311.6984 1326.0304 1365.0185 1378.5255 1404.7551 1433.1142 1443.1154 1466.7350 1474.2898 1482.1883 1490.1416 1587.9754 1614.6173 1657.7269 1668.9495 2969.3807 3000.7404 3001.3361 3047.5903 3055.3499 3072.0341 3083.1634 3093.0971 3116.4919 3126.1807 3139.6098 3159.4981 3502.4360 3515.3817 6.8377 9.3983 5.7945 5.7896 4.5804 4.7417 4.1149 1.2032 3.4207 3.4455 6.6692 3.5769 3.8291 2.4839 3.2051 2.5048 3.1123 3.2562 3.6951 3.7853 3.8602 2.6405 3.6971 2.2180 1.5183 1.8948 4.0991 3.8568 2.0113 1.7504 3.0435 3.4719 4.3870 1.3542 2.2047 1.3983 2.1995 1.3402 1.5621 3.3800 1.6941 2.4336 2.5010 2.2276 1.9893 1.9962 1.1349 1.0857 2.1658 1.3372 1.8274 1.7269 1.5492 1.3519 2.1631 1.3311 1.3725 2.2049 3.6192 1.2438 1.9854 1.0822 1.1612 1.1150 1.4135 1.5604 6.4219 6.1493 8.3243 8.6795 1.0393 1.0596 1.0634 1.0945 1.0981 1.0909 1.0989 1.0958 1.0859 1.0885 1.0941 1.1008 1.0638 1.0641 0.0002 0.0051 0.0041 0.0118 0.0128 0.0174 0.0393 0.0128 0.0478 0.0776 0.2254 0.1373 0.2024 0.1607 0.3024 0.2472 0.3669 0.4208 0.5677 0.6107 0.6771 0.4965 0.7720 0.4898 0.3547 0.4897 1.2315 1.1978 0.6600 0.6017 1.1297 1.4256 1.8469 0.6164 1.0101 0.7448 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