Gaussian 09 GINC-KIMIK2065 CBGUSER 000078530 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1694.inp" -scrdir="/scratch/" chk=000078530.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 8 9 5 6 8 7 9 10 12 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.3549 1.355 1.2179 1.2179 1.3387 1.4642 1.4694 1.4642 1.4696 1.3949 1.3948 1.3995 1.3995 1.3949 1.0873 1.3949 1.0876 1.3949 1.0874 1.3949 1.0875 1.3947 1.086 1.3948 1.0861 1.395 1.0861 1.3948 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 5 5 6 4 4 7 4 4 10 5 5 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 9 9 10 12 12 11 13 13 2 4 4 3 5 5 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 110.2673 128.5681 107.5193 123.9126 128.5782 107.5128 123.909 119.9898 120.0052 120.005 120.3272 120.3374 119.3353 125.9685 107.3494 126.6792 125.9682 107.344 126.6844 119.9966 120.865 119.1384 120.3385 120.5967 119.0648 119.9942 120.8616 119.1442 120.3302 120.6036 119.0662 120.0021 120.001 119.9969 119.989 120.0098 120.0012 120.0058 120.0011 119.9931 120.0012 120.0097 119.9891 119.9963 120.0099 119.9938 120.0057 119.9986 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 4 3 5 7 9 7 9 10 12 10 12 1 2 1 2 11 13 11 13 1 3 1 3 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 29 179.6937 0.2848 179.5971 0.2329 0.9033 -179.1231 -179.113 0.8606 90.0009 -90.0218 -89.9804 89.9969 -0.7396 179.857 179.2451 -0.1584 89.9967 -90.0197 -89.9729 90.0107 -0.7083 179.9333 179.2667 -0.0916 179.9727 -0.0308 -0.0046 179.9919 -179.9632 0.0238 0.0141 -179.9989 179.9771 -0.0246 -0.0067 179.9916 -179.974 0.0225 0.0098 -179.9937 -0.0058 179.991 179.9977 -0.0056 0.004 179.9959 -179.9943 -0.0024 -0.0133 -179.9969 179.9995 0.0159 -0.0101 -179.9987 179.9933 0.0047 0.0066 179.9957 -179.9902 -0.0011 -0.0043 179.9994 -179.9962 0.0075 0.003 -179.9861 179.9866 -0.0026 0.0073 -179.9963 179.9959 -0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 47400 LenC2= 8245 LenP2D= 27591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01039 0.01240 0.01429 0.01572 0.01627 0.01843 0.01886 0.01970 0.01992 0.02106 0.02123 0.02135 0.02144 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02186 0.04889 0.15359 0.15578 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.21982 0.22000 0.22000 0.22003 0.23370 0.23546 0.23922 0.24993 0.25000 0.25000 0.25001 0.25084 0.25282 0.26572 0.33898 0.35083 0.35096 0.35119 0.35150 0.35199 0.35264 0.35268 0.35270 0.35275 0.35360 0.35459 0.36461 0.37022 0.42073 0.42085 0.42211 0.42390 0.45850 0.46147 0.46344 0.46476 0.46484 0.46486 0.46493 0.49154 0.52333 0.58376 0.94383 0.96332 RFO step: Lambda=-3.33574705D-06. 1 2 3 0.00103564 0.00000145 0.00000000 0.00000145 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.74147 2.74146 2.33169 2.33170 2.59043 2.80594 2.85110 2.80600 2.85112 2.68013 2.68013 2.68015 2.68016 2.66814 2.07049 2.66818 2.07049 2.66814 2.07050 2.66818 2.07049 2.67116 2.06971 2.67116 2.06970 2.67117 2.06971 2.67116 2.06971 2.06987 2.06987 1.86834 2.26108 1.89534 2.12676 2.26109 1.89538 2.12672 2.09903 2.09896 2.08498 2.09903 2.09896 2.08498 2.12807 1.88287 2.27224 2.12808 1.88284 2.27225 2.09750 2.09096 2.09472 2.09749 2.09097 2.09471 2.09749 2.09105 2.09465 2.09748 2.09106 2.09464 2.09813 2.08873 2.09633 2.09810 2.08876 2.09632 2.09813 2.08872 2.09633 2.09811 2.08875 2.09632 2.09013 2.09653 2.09652 2.09018 2.09651 2.09650 -3.13760 -0.00108 -3.13760 -0.00093 -0.00070 3.13954 3.13951 -0.00344 1.57342 -1.59079 -1.56663 1.55234 0.00290 3.13886 -3.13994 -0.00399 1.57332 -1.59077 -1.56676 1.55233 0.00280 3.13893 -3.14002 -0.00389 3.12569 -0.01221 0.00654 -3.13135 -3.12586 0.01205 -0.00671 3.13120 3.12575 -0.01209 0.00648 -3.13137 -3.12593 0.01195 -0.00665 3.13122 -0.00311 3.14061 3.13478 -0.00469 -0.00305 3.14065 3.13478 -0.00470 0.00345 -3.14039 -3.13446 0.00488 0.00341 -3.14043 -3.13446 0.00489 -0.00021 -3.13902 3.13925 0.00044 -0.00024 -3.13900 3.13923 0.00047 0.00004 3.13885 -3.13930 -0.00048 0.00007 3.13882 -3.13927 -0.00051 -0.00030 -0.00030 0.00043 0.00042 0.00040 0.00007 0.00021 0.00004 0.00021 0.00010 0.00008 0.00009 0.00007 0.00012 0.00004 0.00011 0.00004 0.00011 0.00003 0.00010 0.00004 0.00010 0.00004 0.00010 0.00004 0.00011 0.00004 0.00012 0.00004 0.00004 0.00004 0.00025 -0.00004 -0.00011 0.00015 -0.00004 -0.00012 0.00015 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00020 0.00006 -0.00020 0.00005 0.00009 0.00015 0.00015 0.00020 -0.00001 -0.00003 -0.00007 -0.00009 -0.00017 0.00012 -0.00012 0.00017 -0.00001 -0.00003 -0.00007 -0.00009 -0.00016 0.00012 -0.00012 0.00017 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00091 -0.00090 0.00053 0.00053 0.00046 -0.00009 0.00115 -0.00004 0.00116 0.00034 0.00028 0.00026 0.00020 0.00008 0.00008 0.00010 0.00006 0.00008 0.00008 0.00011 0.00007 0.00015 0.00011 0.00015 0.00011 0.00014 0.00010 0.00014 0.00011 0.00008 0.00007 0.00066 0.00037 -0.00028 -0.00009 0.00039 -0.00030 -0.00009 0.00005 0.00004 -0.00011 -0.00002 -0.00002 0.00003 -0.00017 -0.00004 0.00021 -0.00017 -0.00004 0.00021 0.00002 -0.00031 0.00029 -0.00006 -0.00024 0.00029 0.00001 -0.00033 0.00032 -0.00007 -0.00025 0.00032 0.00005 -0.00013 0.00007 0.00006 -0.00012 0.00006 0.00007 -0.00015 0.00007 0.00008 -0.00014 0.00006 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00421 0.00083 -0.00408 0.00082 0.00016 0.00149 0.00149 0.00281 0.00283 0.00202 0.00136 0.00054 -0.00234 0.00326 -0.00114 0.00447 0.00283 0.00203 0.00135 0.00055 -0.00233 0.00311 -0.00113 0.00431 -0.00048 -0.00033 0.00032 0.00047 0.00055 0.00032 -0.00026 -0.00048 -0.00050 -0.00037 0.00029 0.00043 0.00057 0.00035 -0.00023 -0.00044 -0.00016 -0.00016 -0.00032 -0.00031 -0.00016 -0.00016 -0.00029 -0.00030 0.00004 0.00007 0.00026 0.00029 0.00003 0.00006 0.00024 0.00028 -0.00006 -0.00010 -0.00006 -0.00011 -0.00004 -0.00010 -0.00004 -0.00010 0.00012 0.00017 0.00009 0.00014 0.00011 0.00017 0.00007 0.00013 -0.00061 -0.00061 -0.00008 -0.00009 0.00020 0.00014 -0.00046 0.00004 -0.00047 -0.00019 -0.00014 -0.00013 -0.00008 0.00010 -0.00001 0.00005 0.00001 0.00008 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00029 -0.00053 -0.00008 0.00061 -0.00055 -0.00007 0.00062 -0.00005 0.00000 0.00005 0.00003 0.00006 -0.00009 0.00043 -0.00007 -0.00036 0.00043 -0.00007 -0.00036 0.00001 0.00033 -0.00034 0.00009 0.00024 -0.00033 0.00002 0.00034 -0.00036 0.00010 0.00025 -0.00035 -0.00004 0.00009 -0.00006 -0.00003 0.00006 -0.00003 -0.00005 0.00012 -0.00006 -0.00004 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00026 0.00024 0.00016 0.00011 0.00093 0.00077 0.00076 0.00060 -0.00380 -0.00356 -0.00361 -0.00337 -0.00054 -0.00055 -0.00069 -0.00071 -0.00374 -0.00357 -0.00356 -0.00339 -0.00046 -0.00051 -0.00061 -0.00066 0.00039 0.00045 0.00016 0.00022 -0.00045 -0.00055 -0.00022 -0.00032 0.00036 0.00045 0.00018 0.00027 -0.00042 -0.00055 -0.00024 -0.00037 0.00001 0.00007 -0.00004 0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00011 0.00000 0.00021 0.00010 0.00011 0.00000 0.00024 0.00013 -0.00013 0.00010 -0.00018 0.00005 -0.00015 0.00008 -0.00020 0.00002 0.00007 -0.00016 0.00017 -0.00005 0.00009 -0.00014 0.00019 -0.00003 -0.00152 -0.00151 0.00044 0.00044 0.00065 0.00005 0.00068 0.00000 0.00069 0.00014 0.00013 0.00013 0.00011 0.00017 0.00007 0.00016 0.00007 0.00016 0.00006 0.00015 0.00007 0.00016 0.00007 0.00016 0.00007 0.00017 0.00007 0.00017 0.00007 0.00008 0.00008 0.00095 -0.00016 -0.00036 0.00052 -0.00016 -0.00037 0.00053 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00026 -0.00011 -0.00014 0.00026 -0.00011 -0.00014 0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00003 0.00003 -0.00008 0.00004 0.00004 -0.00396 0.00107 -0.00392 0.00093 0.00110 0.00226 0.00225 0.00341 -0.00097 -0.00154 -0.00225 -0.00283 -0.00288 0.00271 -0.00183 0.00376 -0.00091 -0.00154 -0.00221 -0.00283 -0.00279 0.00260 -0.00173 0.00365 -0.00009 0.00012 0.00048 0.00069 0.00009 -0.00023 -0.00048 -0.00080 -0.00014 0.00008 0.00048 0.00070 0.00015 -0.00019 -0.00047 -0.00081 -0.00015 -0.00009 -0.00036 -0.00030 -0.00015 -0.00009 -0.00037 -0.00032 0.00014 0.00007 0.00047 0.00039 0.00014 0.00007 0.00048 0.00041 -0.00019 0.00000 -0.00025 -0.00006 -0.00019 -0.00003 -0.00024 -0.00008 0.00019 0.00001 0.00027 0.00009 0.00019 0.00003 0.00026 0.00010 2.73995 2.73994 2.33214 2.33214 2.59108 2.80599 2.85179 2.80600 2.85181 2.68027 2.68026 2.68028 2.68027 2.66831 2.07056 2.66833 2.07056 2.66831 2.07056 2.66832 2.07056 2.67132 2.06978 2.67132 2.06978 2.67134 2.06979 2.67133 2.06978 2.06995 2.06995 1.86929 2.26092 1.89498 2.12728 2.26093 1.89501 2.12725 2.09903 2.09900 2.08492 2.09903 2.09899 2.08493 2.12833 1.88276 2.27210 2.12834 1.88274 2.27211 2.09753 2.09097 2.09468 2.09753 2.09097 2.09467 2.09752 2.09106 2.09460 2.09752 2.09106 2.09460 2.09814 2.08869 2.09635 2.09813 2.08871 2.09635 2.09816 2.08869 2.09634 2.09814 2.08870 2.09634 2.09008 2.09656 2.09655 2.09010 2.09655 2.09654 -3.14156 -0.00001 -3.14152 0.00000 0.00040 -3.14139 -3.14142 -0.00002 1.57246 -1.59234 -1.56888 1.54951 0.00002 3.14157 3.14141 -0.00023 1.57241 -1.59231 -1.56897 1.54950 0.00002 3.14153 3.14143 -0.00024 3.12560 -0.01209 0.00702 -3.13067 -3.12576 0.01182 -0.00718 3.13040 3.12561 -0.01202 0.00695 -3.13067 -3.12578 0.01175 -0.00712 3.13041 -0.00325 3.14052 3.13442 -0.00499 -0.00320 3.14056 3.13441 -0.00501 0.00359 -3.14033 -3.13399 0.00528 0.00355 -3.14036 -3.13398 0.00530 -0.00039 -3.13903 3.13901 0.00037 -0.00043 -3.13903 3.13899 0.00039 0.00023 3.13886 -3.13903 -0.00039 0.00026 3.13885 -3.13901 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000098 0.005873 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.991602e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 8 9 5 6 8 7 9 10 12 11 13 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29 1.4507 1.4507 1.2339 1.2339 1.3708 1.4848 1.5087 1.4849 1.5087 1.4183 1.4183 1.4183 1.4183 1.4119 1.0957 1.4119 1.0957 1.4119 1.0957 1.4119 1.0957 1.4135 1.0952 1.4135 1.0952 1.4135 1.0952 1.4135 1.0952 1.0953 1.0953 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 5 5 6 4 4 7 4 4 10 5 5 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 8 8 7 9 9 10 12 12 11 13 13 2 4 4 3 5 5 14 20 20 15 21 21 16 22 22 17 23 23 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29 107.0482 129.5504 108.5952 121.8544 129.5507 108.5972 121.8521 120.2655 120.2615 119.4604 120.2655 120.2615 119.4606 121.9292 107.8802 130.1897 121.9299 107.8789 130.1906 120.1777 119.8031 120.0189 120.1776 119.8039 120.0182 120.1771 119.8082 120.0144 120.177 119.8088 120.0138 120.2138 119.6752 120.1108 120.2125 119.677 120.1103 120.2143 119.6748 120.1108 120.2129 119.6767 120.1103 119.7556 120.1223 120.1219 119.7582 120.1211 120.1205 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 8 8 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 10 10 24 24 11 11 25 25 12 12 26 26 13 13 27 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 4 3 5 7 9 7 9 10 12 10 12 1 2 1 2 11 13 11 13 1 3 1 3 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 -179.7714 -0.0621 -179.7714 -0.0531 -0.0401 -180.1178 -180.1192 -0.1969 90.1505 -91.1458 -89.7612 88.9426 0.1663 179.8433 180.0944 -0.2285 90.1445 -91.1445 -89.7688 88.9422 0.1607 179.8476 180.0901 -0.2229 179.0886 -0.6993 0.3746 -179.4134 -179.0985 0.6907 -0.3844 179.4048 179.0923 -0.693 0.371 -179.4143 -179.1026 0.6844 -0.3812 179.4058 -0.1779 179.9437 179.6096 -0.2689 -0.1749 179.946 179.6099 -0.2692 0.1976 -179.9314 -179.5911 0.2799 0.1953 -179.9334 -179.5912 0.2801 -0.0119 -179.8529 179.866 0.025 -0.014 -179.8516 179.8646 0.027 0.002 179.843 -179.8684 -0.0274 0.0038 179.8414 -179.867 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292847 0.000000 2.292961 4.524141 0.000000 2.276463 2.404230 3.440585 0.000000 2.276570 3.440505 2.404436 1.338744 0.000000 3.678227 3.023203 4.843217 1.464153 2.525875 0.000000 3.678350 4.843170 3.023390 2.526002 1.464177 3.164648 0.000000 1.354878 1.217856 3.397383 1.469430 2.266234 2.589151 3.706684 0.000000 1.354975 3.397368 1.217890 2.266251 1.469564 3.706662 2.589246 2.223402 0.000000 4.519842 3.702793 5.646864 2.476124 3.395790 1.394896 3.841347 3.439966 4.555338 0.000000 4.528978 5.655466 3.709025 3.404199 2.484340 3.847867 1.399542 4.564317 3.448139 4.721036 0.000000 4.529200 3.701363 5.659434 2.476240 3.396080 1.394806 3.830377 3.440241 4.566948 2.416014 4.040542 0.000000 4.538113 5.668680 3.708625 3.404492 2.484465 3.836941 1.399540 4.576011 3.448561 4.040603 2.415917 4.694317 0.000000 5.857853 4.779382 6.992298 3.755996 4.673056 2.416034 4.914797 4.700589 5.906131 1.394947 5.593885 2.789807 5.024655 0.000000 5.867197 7.001113 4.787039 4.682040 3.764949 4.922600 2.424203 5.915297 4.709416 5.596822 1.394931 5.027808 2.789842 6.282133 0.000000 5.864933 4.778068 7.002376 3.755947 4.673194 2.415845 4.906224 4.700621 5.914993 2.789664 5.032877 1.394853 5.563931 2.415912 5.781069 0.000000 5.874126 7.011692 4.786581 4.682141 3.764892 4.913981 2.424033 5.924213 4.709584 5.036045 2.789627 5.566778 1.394853 5.781011 2.416016 6.248840 0.000000 6.426402 5.234683 7.580603 4.253892 5.195322 2.789738 5.367794 5.217922 6.480783 2.415967 5.728278 2.416124 5.706391 1.394741 6.365089 1.394966 6.345369 0.000000 6.435798 7.589702 5.243291 5.204532 4.263221 5.375984 2.799045 6.490061 5.227121 5.732327 2.415887 5.710450 2.415965 6.366143 1.394849 6.346545 1.394846 6.651177 0.000000 4.397846 3.803254 5.439862 2.705364 3.440087 2.164316 3.928932 3.486157 4.422814 1.087342 5.042771 3.407136 3.861451 2.145997 5.901328 3.876918 4.930083 3.395452 5.853372 0.000000 4.407415 5.448831 3.808594 3.448157 2.712304 3.935035 2.165903 4.432156 3.493931 5.042516 1.087609 3.860486 3.407732 5.898255 2.145408 4.926080 3.877132 5.848929 3.395167 5.497747 0.000000 4.414965 3.800688 5.463144 2.705547 3.440616 2.164232 3.909817 3.486586 4.444138 3.407164 3.844536 1.087382 5.011084 3.877100 4.901840 2.146007 5.861585 3.395698 5.815150 4.315503 3.380589 0.000000 4.424297 5.473453 3.807961 3.448795 2.712606 3.916031 2.165925 4.453786 3.494774 3.843770 3.407722 5.010865 1.087550 4.897886 3.877287 5.858593 2.145304 5.810646 3.395162 3.380782 4.317109 5.467106 0.000000 6.625438 5.532777 7.724348 4.628347 5.482475 3.400217 5.661741 5.504491 6.674676 2.154144 6.428491 3.875836 5.541213 1.086029 7.013937 3.400092 6.210799 2.153914 6.915032 2.467446 6.836596 4.963121 5.268941 0.000000 6.634636 7.732905 5.540140 5.491198 4.636830 5.669543 3.407629 6.683635 5.513024 6.432140 2.154288 5.545307 3.875949 7.014928 1.086107 6.211986 3.400247 6.915103 2.154122 6.840173 2.466525 5.274086 4.963386 7.784750 0.000000 6.636768 5.530951 7.740752 4.628458 5.482857 3.400138 5.648641 5.504734 6.688806 3.875798 5.542864 2.154147 6.392397 3.400128 6.200459 1.086134 6.970302 2.154163 6.882989 4.963044 5.293758 2.467521 6.792883 4.297000 6.458606 0.000000 6.645630 7.750041 5.539506 5.491431 4.636815 5.656296 3.407434 6.697765 5.513360 5.546913 3.875669 6.395854 2.154162 6.201474 3.400105 6.971203 1.086042 6.882833 2.153937 5.298910 4.963165 6.796279 2.466407 6.458514 4.297007 7.729659 0.000000 7.504624 6.222678 8.655343 5.339982 6.262982 3.875829 6.351423 6.279047 7.563893 3.400270 6.635648 3.400279 6.611951 2.154104 7.145714 2.154135 7.123699 1.086091 7.376810 4.290033 6.760769 4.290091 6.719217 2.480912 7.624202 2.480863 7.587503 0.000000 7.514036 8.664478 6.231557 6.272272 5.349315 6.359970 3.885138 7.573187 6.288310 6.641064 3.400152 6.617353 3.400162 7.148447 2.154083 7.126542 2.154049 7.378566 1.086093 6.766536 4.289489 6.725021 4.289385 7.625828 2.480945 7.589327 2.480665 8.006205 0.000000 0.4611297 0.3636078 0.2371692 -9.96070 -9.96006 -9.93690 -9.93616 -9.92142 -9.92131 -9.92111 -9.92100 -9.91784 -9.91782 -9.91772 -9.91772 -9.91701 -9.91699 -1.10658 -1.01720 -0.99017 -0.82860 -0.80524 -0.78617 -0.71892 -0.69775 -0.69683 -0.69676 -0.66824 -0.61231 -0.58555 -0.56959 -0.56563 -0.54454 -0.53134 -0.49245 -0.48652 -0.48256 -0.44648 -0.43030 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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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13225 0.85931 0.95607 0.83645 1.01933 1.23321 1.23829 0.06898 0.34545 0.44777 1.13253 0.85909 0.98412 0.83987 1.09121 1.31905 0.96686 0.20833 0.39816 0.33000 1.13253 0.85909 0.98414 0.83986 1.09265 1.31758 0.96683 0.21010 0.39637 0.33001 1.17431 0.81363 0.75532 0.51587 0.95108 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0.09547 1.17438 0.81411 0.75658 0.50841 0.82229 0.86029 0.94355 0.14747 0.10537 0.09470 1.17439 0.81412 0.75668 0.52152 0.82859 0.87453 0.92011 0.20324 0.18289 -0.03318 1.17439 0.81412 0.75675 0.52203 0.83040 0.87222 0.92028 0.20216 0.18352 -0.03364 0.51880 0.23917 0.51881 0.24044 0.51877 0.23965 0.51882 0.24081 0.51976 0.24159 0.51966 0.24176 0.51973 0.24175 0.51970 0.24177 0.51978 0.24032 0.51981 0.24035 -0.0267 -5.8551 -0.0014 5.8551 -113.2991 -119.6610 -93.3267 -0.0103 -0.3260 -0.0015 -4.5369 -10.8987 15.4356 -0.0103 -0.3260 -0.0015 -1.3554 -57.2245 -0.0023 0.4339 -80.9421 -0.0155 0.0208 -1.5531 -0.0072 -0.6186 -3375.5157 -2546.2408 -535.2692 1.8864 -3.6285 -1.5203 -0.0031 -0.3792 -0.0033 -881.8591 -574.6992 -452.6279 -0.0376 -0.8709 0.0581 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349560 0.000000 2.349562 4.627617 0.000000 2.392679 2.490264 3.541908 0.000000 2.392660 3.541871 2.490281 1.370797 0.000000 3.804599 3.105026 4.973477 1.484841 2.583789 0.000000 3.804597 4.973476 3.105022 2.583820 1.484871 3.261787 0.000000 1.450723 1.233880 3.509844 1.508739 2.339738 2.616424 3.802055 0.000000 1.450716 3.509838 1.233881 2.339775 1.508748 3.802058 2.616429 2.333067 0.000000 4.664359 3.788683 5.804083 2.517736 3.473455 1.418262 3.954013 3.479250 4.675746 0.000000 4.664370 5.804064 3.788755 3.473455 2.517774 3.953946 1.418276 4.675750 3.479320 4.841842 0.000000 4.659600 3.774842 5.807513 2.517685 3.479864 1.418261 3.967972 3.472741 4.676491 2.449796 4.193360 0.000000 4.659631 5.807524 3.774862 3.479897 2.517724 3.967972 1.418277 4.676488 3.472749 4.193439 2.449823 4.871145 0.000000 6.011874 4.861311 7.171062 3.812909 4.771769 2.453202 5.059939 4.743733 6.043582 1.411918 5.749724 2.825591 5.222495 0.000000 6.011911 7.171059 4.861410 4.771783 3.812965 5.059877 2.453229 6.043599 4.743821 5.749737 1.411937 5.222419 2.825622 6.482994 0.000000 6.008223 4.850657 7.173803 3.812874 4.776382 2.453195 5.070730 4.739026 6.044140 2.825578 5.216285 1.411921 5.779696 2.445270 6.020975 0.000000 6.008276 7.173822 4.850720 4.776417 3.812930 5.070716 2.453224 6.044151 4.739069 5.216357 2.825612 5.779680 1.411939 6.021048 2.445296 6.514134 0.000000 6.584955 5.315594 7.769650 4.320916 5.308724 2.836185 5.538786 5.264769 6.626267 2.449532 5.914413 2.449543 5.934383 1.413519 6.607681 1.413523 6.625355 0.000000 6.584973 7.769621 5.315664 5.308709 4.320941 5.538702 2.836179 6.626246 5.264812 5.914414 2.449530 5.934293 2.449539 6.607677 1.413515 6.625275 1.413519 6.939066 0.000000 4.526259 3.881489 5.578118 2.731449 3.494735 2.180964 4.007663 3.517964 4.526138 1.095658 5.131124 3.443010 3.974089 2.177577 6.015376 3.921222 5.066358 3.441792 5.991224 0.000000 4.526272 5.578109 3.881570 3.494747 2.731493 4.007607 2.180983 4.526165 3.518060 5.131118 1.095656 3.974014 3.443040 6.015352 2.177585 5.066281 3.921253 5.991211 3.441786 5.560957 0.000000 4.517614 3.857456 5.584575 2.731455 3.506171 2.181020 4.032244 3.506566 4.527617 3.443046 3.991070 1.095660 5.167230 3.921235 5.090729 2.177533 6.055253 3.441772 6.026187 4.348923 3.496088 0.000000 4.517659 5.584616 3.857445 3.506235 2.731497 4.032299 2.181039 4.527626 3.506547 3.991208 3.443074 5.167280 1.095657 5.090864 3.921264 6.055321 2.177541 6.026332 3.441764 3.496226 4.348958 5.598741 0.000000 6.781611 5.615117 7.908113 4.689372 5.583356 3.443181 5.805545 5.550984 6.816536 2.173534 6.583831 3.920825 5.738300 1.095242 7.214257 3.439252 6.453198 2.179660 7.157559 2.502301 6.955474 5.016466 5.466726 0.000000 6.781666 7.908127 5.615243 5.583383 4.689445 5.805490 3.443219 6.816579 5.551102 6.583840 2.173570 5.738230 3.920856 7.214248 1.095241 6.453123 3.439266 7.157553 2.179651 6.955495 2.502336 5.466602 5.016494 7.984957 0.000000 6.775866 5.598736 7.912530 4.689325 5.590359 3.443178 5.822245 5.543847 6.817418 3.920817 5.740049 2.173535 6.620072 3.439256 6.463423 1.095246 7.254701 2.179667 7.186392 5.016457 5.448205 2.502225 6.999586 4.346723 6.728113 0.000000 6.775946 7.912579 5.598805 5.590419 4.689398 5.822263 3.443216 6.817449 5.543896 5.740166 3.920848 6.620082 2.173570 6.463544 3.439267 7.254732 1.095243 7.186509 2.179656 5.448333 5.016486 6.999541 2.502263 6.728242 4.346712 8.035080 0.000000 7.669547 6.304431 8.856450 5.416226 6.387220 3.931511 6.536679 6.331058 7.719376 3.441939 6.838443 3.441945 6.859256 2.179853 7.412889 2.179853 7.431871 1.095326 7.695145 4.346274 6.918505 4.346235 6.955149 2.512660 7.894018 2.512659 7.925652 0.000000 7.669567 8.856424 6.304498 6.387209 5.416253 6.536601 3.931508 7.719358 6.331100 6.838453 3.441937 6.859171 3.441940 7.412899 2.179839 7.431800 2.179836 7.695156 1.095329 6.918528 4.346266 6.955008 4.346225 7.894042 2.512629 7.925541 2.512623 8.360723 0.000000 0.4506700 0.3394058 0.2249440 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= 203 203 203 204 204 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9045 NPrTT= 47400 LenC2= 8177 LenP2D= 27235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.81D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 202 203 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.910087291775 -840.005532627403 -0.095445335628 -840.152880242114 -0.147347614711 -839.418750798008 0.734129444106 -840.206124812109 -0.787374014102 -840.262840421593 -0.056715609483 -840.267875474969 -0.005035053376 -840.268156090135 -0.000280615167 -840.268180520652 -0.000024430517 -840.268183446395 -0.000002925743 -840.268023472359 0.000159974036 -840.268023800996 -0.000000328638 -840.268023723369 0.000000077627 -840.268023891151 -0.000000167782 -840.268023927658 -0.000000036507 -840.268023928207 -0.000000000549 -840.268023928493 -0.000000000286 -840.268023928523 -0.000000000030 -840.268023928486 0.000000000037 -840.268023928 19 8.376151846198e+02 -4.568383278229e+03 1.585745452015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04941868e-02 -2.30356905e+00 -5.43339348e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000381517 0.079436069 -0.000022371 0.030131463 0.021225487 0.000932033 -0.029781161 0.021537804 -0.000941897 0.016020523 -0.018797267 0.000394048 -0.016720073 -0.019010857 -0.000414952 -0.006264981 0.010000530 0.000532755 0.002215457 0.004729264 -0.000597339 0.027621220 -0.032299557 -0.001443726 -0.028104163 -0.031963332 0.001493118 0.000439720 0.000105361 -0.013504286 0.001699458 0.002716725 0.011467054 0.000482927 -0.000187893 0.013541898 0.001636533 0.002438252 -0.011384284 0.002959856 -0.003811294 -0.008973517 -0.002752048 -0.003494088 0.008231171 0.002944139 -0.004111457 0.008927114 -0.002684210 -0.003679034 -0.008250285 0.008118837 -0.010133272 0.000136206 -0.008316503 -0.010111916 0.000046687 -0.002485177 0.003691705 -0.004003896 0.002448112 0.003574556 0.004075510 -0.002536210 0.003596205 0.003996881 0.002525837 0.003512210 -0.004118416 0.001783730 -0.002226583 -0.005629181 -0.001727363 -0.002102699 0.005599668 0.001703245 -0.002297220 0.005542002 -0.001675504 -0.002216785 -0.005625093 0.004119129 -0.005070770 -0.000025555 -0.004184307 -0.005050144 0.000018654 0.079436069 0.013483971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.289127521802 -840.289234822685 -0.000107300883 -840.289226235514 0.000008587172 -840.289236666043 -0.000010430530 -840.289202128149 0.000034537894 -840.289201253097 0.000000875051 -840.289202515422 -0.000001262324 -840.289202490570 0.000000024851 -840.289202549454 -0.000000058884 -840.289202549907 -0.000000000452 -840.289202550057 -0.000000000150 -840.289202550040 0.000000000017 -840.289202550051 -0.000000000011 -840.289202550 13 8.361942850632e+02 -4.510568044186e+03 1.557804197362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V -18.834091 -18.802082 -18.802082 -10.061057 -10.061040 -9.975897 -9.975442 -9.945385 -9.945369 -9.928877 -9.928872 -9.928870 -9.928852 -9.925332 -9.925320 -9.925209 -9.925206 -9.924818 -9.924817 -1.048954 -1.006967 -0.966330 -0.818594 -0.798915 -0.777078 -0.716060 -0.695183 -0.694599 -0.691276 -0.639350 -0.587933 -0.580036 -0.568113 -0.565125 -0.536405 -0.528054 -0.490090 -0.481695 -0.452441 -0.447035 -0.433354 -0.423313 -0.420990 -0.417582 -0.405437 -0.403826 -0.393761 -0.392959 -0.391678 -0.382294 -0.364901 -0.342101 -0.340336 -0.328179 -0.327867 -0.327302 -0.322713 -0.295428 -0.283708 -0.280251 -0.250867 -0.246802 -0.245355 -0.243961 -0.241438 -0.153663 -0.061860 -0.061390 -0.060679 -0.052540 -0.037454 -0.004301 0.049653 0.073351 0.075197 0.078037 0.079719 0.112664 0.115371 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57.406507 57.401777 57.406926 57.400614 57.393955 57.394653 57.397898 57.400040 57.382131 57.384932 105.850058 105.841935 105.839192 8.361942850632D+02 PT1591.400S 2017-06-13T09:48:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.137117 -0.129212 -0.129161 -0.001565 0.001666 0.386496 0.381695 0.115559 0.115442 -0.403589 -0.401864 -0.402407 -0.400770 -0.227224 -0.227108 -0.227304 -0.227148 -0.242876 -0.242243 0.242025 0.240751 0.241584 0.240364 0.238649 0.238579 0.238520 0.238527 0.239897 0.239836 0.00000 -9.97590 -9.97544 -9.94538 -9.94537 -9.92888 -9.92887 -9.92887 -9.92885 -9.92533 -9.92532 -9.92521 -9.92521 -9.92482 -9.92482 -1.04895 -1.00697 -0.96633 -0.81859 -0.79891 -0.77708 -0.71606 -0.69518 -0.69460 -0.69128 -0.63935 -0.58793 -0.58004 -0.56811 -0.56513 -0.53640 -0.52805 -0.49009 -0.48170 -0.45244 -0.44703 -0.43335 -0.42331 -0.42099 -0.41758 -0.40544 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83409 -18.80208 -18.80208 -10.06106 -10.06104 -9.97590 -9.97544 -9.94538 -9.94537 -9.92888 -9.92887 -9.92887 -9.92885 -9.92533 -9.92532 -9.92521 -9.92521 -9.92482 -9.92482 -1.04895 -1.00697 -0.96633 -0.81859 -0.79891 -0.77708 -0.71606 -0.69518 -0.69460 -0.69128 -0.63935 -0.58793 -0.58004 -0.56811 -0.56513 -0.53640 -0.52805 -0.49009 -0.48170 -0.45244 -0.44703 -0.43335 -0.42331 -0.42099 -0.41758 -0.40544 -0.40383 -0.39376 -0.39296 -0.39168 -0.38229 -0.36490 -0.34210 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85907 0.96831 0.89182 0.98496 1.16450 1.23251 0.14720 0.35983 0.47204 1.13258 0.85904 0.98806 0.84413 1.09315 1.29356 0.97228 0.22167 0.38806 0.33767 1.13258 0.85904 0.98806 0.84413 1.09473 1.29197 0.97228 0.22343 0.38629 0.33767 1.17441 0.81371 0.75262 0.55510 0.93361 0.89434 0.75286 -0.12476 -0.05479 0.26878 1.17441 0.81371 0.75262 0.55511 0.93414 0.89380 0.75286 -0.12610 -0.05344 0.26876 1.17431 0.81386 0.74962 0.47728 0.83871 0.84713 0.92865 0.05423 0.00124 -0.23895 1.17431 0.81386 0.74962 0.47729 0.83945 0.84636 0.92864 0.05067 0.00483 -0.23894 1.17464 0.81384 0.80300 0.29260 0.83125 0.87576 0.73188 0.06098 0.13984 0.16230 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0.51527 0.25072 0.51523 0.24918 0.51523 0.24919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.212795 -0.130209 -0.130207 0.034118 0.034140 0.353934 0.353898 0.113916 0.113908 -0.384590 -0.384573 -0.384787 -0.384776 -0.219230 -0.219237 -0.219369 -0.219374 -0.235655 -0.235622 0.237185 0.237179 0.237478 0.237472 0.234001 0.234001 0.234013 0.234014 0.235589 0.235579 0.00000 -1.27730167e-02 -2.57242155e+00 8.05584049e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0325 -6.5384 0.0002 6.5385 -111.2375 -122.7969 -93.5072 -0.0519 0.0976 0.0003 -2.0569 -13.6164 15.6733 -0.0519 0.0976 0.0003 -1.0351 -67.3418 0.0008 0.6445 -88.1842 0.0020 0.0614 -3.2566 0.0031 -0.0618 -3600.3521 -2644.0925 -545.5444 4.4593 -2.6022 0.5686 0.0925 -3.7199 0.0613 -915.8092 -609.4241 -465.7158 0.0071 -2.2953 0.7181 0 -840.2892026 4.131E-9 2.026E-4 -1.529272,-10.1234508,11.6527228,-0.0385896,0.0725403,0.0002549 C01 [X(C16H10O3)] -0.012773 -2.5724215 0.0000806 @ -0.000003671 -0.000503751 -0.000006532 0.000393000 0.000166661 -0.000265414 -0.000389667 0.000168822 0.000259370 0.000427032 -0.000129331 -0.000197798 -0.000449169 -0.000144915 0.000190580 -0.000126479 -0.000051254 -0.000071940 0.000132116 -0.000052002 0.000072474 -0.000589783 0.000312231 0.000818646 0.000594033 0.000310842 -0.000800019 -0.000044862 0.000006454 -0.000041716 0.000042764 0.000002721 0.000034229 -0.000010740 0.000061998 0.000040353 0.000011124 0.000059450 -0.000031604 0.000028755 -0.000031332 -0.000053756 -0.000022108 -0.000022144 0.000046732 0.000019431 -0.000017772 0.000056395 -0.000012818 -0.000008717 -0.000048775 0.000055573 -0.000061017 -0.000007505 -0.000064201 -0.000067162 0.000007807 0.000005050 0.000024392 -0.000033535 -0.000003082 0.000026034 0.000034336 0.000016598 0.000032611 0.000030938 -0.000014180 0.000034339 -0.000032620 0.000008623 -0.000013247 -0.000035752 -0.000007041 -0.000011833 0.000037117 0.000007819 -0.000011762 0.000034922 -0.000006288 -0.000010578 -0.000037117 0.000027158 -0.000034960 0.000000497 -0.000024985 -0.000034776 -0.000000313 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078530 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2208.inp" -scrdir="/scratch/" chk=000078530-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 000078530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000818 0.000202 0.042990 0.011707 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.547565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.2803855165 210 496 210 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349559 0.000000 2.349563 4.627617 0.000000 2.392679 2.490263 3.541908 0.000000 2.392660 3.541870 2.490282 1.370797 0.000000 3.804599 3.105027 4.973477 1.484842 2.583789 0.000000 3.804597 4.973476 3.105021 2.583819 1.484871 3.261786 0.000000 1.450722 1.233880 3.509844 1.508738 2.339737 2.616424 3.802054 0.000000 1.450716 3.509837 1.233882 2.339775 1.508748 3.802058 2.616428 2.333066 0.000000 4.664359 3.788682 5.804083 2.517736 3.473454 1.418262 3.954012 3.479250 4.675746 0.000000 4.664370 5.804064 3.788754 3.473455 2.517774 3.953946 1.418275 4.675749 3.479321 4.841841 0.000000 4.659599 3.774841 5.807513 2.517685 3.479864 1.418261 3.967972 3.472741 4.676491 2.449796 4.193359 0.000000 4.659631 5.807524 3.774863 3.479897 2.517724 3.967972 1.418278 4.676488 3.472749 4.193438 2.449824 4.871145 0.000000 6.011874 4.861311 7.171062 3.812908 4.771768 2.453201 5.059938 4.743733 6.043581 1.411918 5.749723 2.825590 5.222494 0.000000 6.011911 7.171059 4.861410 4.771783 3.812965 5.059877 2.453229 6.043599 4.743821 5.749737 1.411938 5.222419 2.825623 6.482993 0.000000 6.008223 4.850657 7.173804 3.812874 4.776382 2.453196 5.070730 4.739027 6.044140 2.825579 5.216285 1.411921 5.779696 2.445270 6.020975 0.000000 6.008275 7.173821 4.850719 4.776416 3.812930 5.070716 2.453224 6.044150 4.739069 5.216357 2.825612 5.779679 1.411938 6.021047 2.445297 6.514134 0.000000 6.584955 5.315594 7.769651 4.320916 5.308724 2.836185 5.538786 5.264770 6.626268 2.449533 5.914413 2.449544 5.934383 1.413519 6.607682 1.413524 6.625355 0.000000 6.584973 7.769621 5.315663 5.308709 4.320941 5.538701 2.836179 6.626246 5.264812 5.914413 2.449530 5.934292 2.449539 6.607676 1.413516 6.625275 1.413519 6.939065 0.000000 4.526259 3.881489 5.578118 2.731449 3.494735 2.180964 4.007663 3.517965 4.526137 1.095657 5.131124 3.443010 3.974088 2.177576 6.015376 3.921222 5.066357 3.441792 5.991223 0.000000 4.526272 5.578109 3.881570 3.494748 2.731493 4.007607 2.180983 4.526164 3.518061 5.131118 1.095656 3.974013 3.443041 6.015351 2.177585 5.066281 3.921254 5.991212 3.441786 5.560957 0.000000 4.517613 3.857456 5.584575 2.731455 3.506171 2.181021 4.032243 3.506565 4.527616 3.443047 3.991069 1.095660 5.167230 3.921235 5.090729 2.177533 6.055253 3.441773 6.026187 4.348923 3.496088 0.000000 4.517659 5.584616 3.857445 3.506235 2.731497 4.032299 2.181039 4.527625 3.506547 3.991208 3.443073 5.167280 1.095657 5.090864 3.921264 6.055321 2.177540 6.026331 3.441764 3.496226 4.348958 5.598740 0.000000 6.781611 5.615117 7.908113 4.689372 5.583355 3.443181 5.805545 5.550985 6.816536 2.173535 6.583830 3.920825 5.738299 1.095242 7.214257 3.439253 6.453197 2.179659 7.157559 2.502301 6.955474 5.016466 5.466726 0.000000 6.781666 7.908127 5.615243 5.583383 4.689445 5.805490 3.443219 6.816578 5.551102 6.583839 2.173570 5.738230 3.920856 7.214247 1.095240 6.453123 3.439266 7.157553 2.179651 6.955494 2.502336 5.466602 5.016493 7.984956 0.000000 6.775866 5.598736 7.912530 4.689326 5.590359 3.443178 5.822245 5.543847 6.817418 3.920818 5.740049 2.173536 6.620072 3.439255 6.463423 1.095245 7.254701 2.179667 7.186392 5.016457 5.448205 2.502226 6.999586 4.346723 6.728113 0.000000 6.775945 7.912578 5.598805 5.590419 4.689398 5.822263 3.443217 6.817449 5.543896 5.740166 3.920848 6.620082 2.173569 6.463544 3.439267 7.254732 1.095243 7.186510 2.179656 5.448333 5.016486 6.999541 2.502262 6.728242 4.346712 8.035081 0.000000 7.669547 6.304431 8.856450 5.416226 6.387219 3.931510 6.536678 6.331058 7.719376 3.441939 6.838442 3.441945 6.859255 2.179853 7.412889 2.179853 7.431871 1.095325 7.695145 4.346274 6.918505 4.346236 6.955148 2.512659 7.894017 2.512659 7.925651 0.000000 7.669567 8.856424 6.304497 6.387208 5.416253 6.536600 3.931508 7.719357 6.331100 6.838452 3.441937 6.859171 3.441939 7.412898 2.179839 7.431800 2.179836 7.695156 1.095328 6.918527 4.346266 6.955008 4.346224 7.894042 2.512629 7.925541 2.512623 8.360722 0.000000 C16H10O3 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,4,5,8,9,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:29OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4506700 0.3394058 0.2249440 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= 9045 NPrTT= 47400 LenC2= 8177 LenP2D= 27235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.81D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 202 203 203 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.937999703085 -840.015869643816 -0.077869940731 -840.155702754132 -0.139833110316 -839.287217867451 0.868484886681 -840.216952422735 -0.929734555284 -840.273884281659 -0.056931858924 -840.287839449228 -0.013955167569 -840.289158807783 -0.001319358555 -840.289229588972 -0.000070781189 -840.289236127306 -0.000006538334 -840.289202223359 0.000033903947 -840.289202393813 -0.000000170454 -840.289202469337 -0.000000075524 -840.289202519679 -0.000000050342 -840.289202548485 -0.000000028806 -840.289202548867 -0.000000000382 -840.289202548912 -0.000000000045 -840.289202548913 -0.000000000001 -840.289202548923 -0.000000000010 -840.289202549 19 8.361942865349e+02 -4.510568093435e+03 1.557804218835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138685. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 5.19D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 4.61D+02 6.08D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.49D+00 1.33D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 2.29D-03 5.75D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 1.03D-06 1.20D-04. 16 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 6.86D-11 9.96D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 1.01D-14 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.560 0.001 166.059 0.433 0.001 147.577 423.456 0.003 296.879 1.363 0.002 321.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.800S 2017-06-13T09:57:19.000+02:00 -18.83409 -18.80208 -18.80208 -10.06106 -10.06104 -9.97590 -9.97544 -9.94538 -9.94537 -9.92888 -9.92887 -9.92887 -9.92885 -9.92533 -9.92532 -9.92521 -9.92521 -9.92482 -9.92482 -1.04895 -1.00697 -0.96633 -0.81859 -0.79891 -0.77708 -0.71606 -0.69518 -0.69460 -0.69128 -0.63935 -0.58793 -0.58004 -0.56811 -0.56513 -0.53641 -0.52805 -0.49009 -0.48170 -0.45244 -0.44703 -0.43335 -0.42331 -0.42099 -0.41758 -0.40544 -0.40383 -0.39376 -0.39296 -0.39168 -0.38229 -0.36490 -0.34210 -0.34034 -0.32818 -0.32787 -0.32730 -0.32271 -0.29543 -0.28371 -0.28025 -0.25087 -0.24680 -0.24535 -0.24396 -0.24144 -0.15366 -0.06186 -0.06139 -0.06068 -0.05254 -0.03745 -0.00430 0.04965 0.07335 0.07520 0.07804 0.07972 0.11266 0.11537 0.11704 0.11712 0.12553 0.12828 0.12994 0.13784 0.15089 0.15597 0.16116 0.17375 0.18609 0.19226 0.20043 0.20729 0.21082 0.21292 0.22466 0.24255 0.24811 0.25615 0.25664 0.26244 0.27020 0.27307 0.27890 0.28440 0.29122 0.31299 0.31882 0.33570 0.33667 0.33714 0.33731 0.34274 0.34820 0.34965 0.36037 0.36591 0.38085 0.38258 0.38529 0.38582 0.38780 0.39539 0.40453 0.40652 0.41961 0.42039 0.42785 0.43324 0.43461 0.45565 0.45943 0.46109 0.47660 0.48455 0.51623 0.52826 0.52873 0.53605 0.53889 0.57532 0.58189 0.58427 0.59793 0.60438 0.62887 0.63596 0.65893 0.65999 0.67907 0.67987 0.68677 0.71256 0.71277 0.73665 0.75934 0.77418 0.80046 0.81115 0.82393 0.82787 0.86307 0.87950 0.89266 0.89343 0.89820 0.90931 0.92360 0.93002 0.93077 0.99111 0.99465 1.02011 1.03882 1.07749 1.08980 1.11763 1.13483 1.15671 1.16470 1.17011 1.21909 1.22690 1.24189 1.30125 1.33727 1.46206 1.50160 1.59843 1.71667 1.71850 22.22170 22.40905 22.41691 22.45539 22.48459 22.52922 22.54110 22.57547 22.57640 22.64606 22.64833 22.65123 22.66372 22.72957 22.75276 22.76391 41.46692 41.51594 41.51703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.212794 -0.130208 -0.130209 0.034136 0.034121 0.353925 0.353910 0.113908 0.113916 -0.384582 -0.384579 -0.384783 -0.384784 -0.219229 -0.219240 -0.219368 -0.219375 -0.235651 -0.235627 0.237182 0.237182 0.237476 0.237476 0.234000 0.234003 0.234012 0.234015 0.235587 0.235581 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 17 18 19 O O O C C C C C C C C C C C C C C C C -0.212794 -0.130208 -0.130209 0.034136 0.034121 0.353925 0.353910 0.113908 0.113916 -0.147400 -0.147398 -0.147307 -0.147309 0.014771 0.014763 0.014644 0.014640 -0.000063 -0.000046 0.00000 1.01098246e-05 -2.57245422e+00 5.14142488e-05 2.00559677e+02 6.55645416e-04 1.66058754e+02 4.33429585e-01 7.50993543e-04 1.47577026e+02 -58.0638 -50.3593 -5.2459 -4.9828 -0.0003 0.0004 0.0006 2.4427 41.0361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.0620 -50.3233 41.0354 49.1037 85.1672 89.7255 162.8579 166.2755 221.2249 223.0185 275.1713 307.1888 392.2513 392.9083 415.7283 429.3729 471.3972 509.1824 530.0071 606.2593 614.4075 614.4517 617.5250 665.3980 665.9264 700.3371 701.6007 701.7438 760.7479 761.8786 763.8274 766.4817 846.3802 851.0155 856.5880 892.2841 923.8679 925.5168 972.5333 974.8888 987.3850 988.7801 998.1534 998.8844 1021.6678 1028.1334 1074.5355 1081.4132 1082.3327 1109.5937 1175.8480 1176.0305 1190.0720 1192.2298 1225.5753 1313.5795 1314.4224 1333.5047 1370.5661 1371.8497 1428.8524 1430.3856 1474.0386 1487.3898 1584.3634 1585.8752 1604.5191 1613.2444 1661.6224 1678.9535 1739.6511 3129.9744 3130.4546 3133.8728 3135.2190 3144.9780 3145.8549 3155.7883 3156.4486 3170.5282 3170.8652 4.1191 3.8971 5.5948 7.9967 5.7680 6.7433 15.2674 5.4912 5.8838 4.4424 9.2949 7.0333 2.8072 2.8158 9.9720 7.8649 4.1789 3.7315 8.8342 11.8047 6.5204 6.5864 8.0536 5.4410 7.2098 1.5891 1.7939 11.1014 1.8171 2.5222 11.1228 10.9083 1.2492 1.2462 4.3369 5.6324 1.5853 1.5174 1.3927 1.3881 6.1593 6.1088 1.3345 1.3305 2.8445 2.2771 3.4897 1.6214 1.6010 6.7941 1.0524 1.0524 1.1120 1.1220 4.6929 1.3833 1.3620 4.1401 6.1905 7.0411 2.2196 2.2140 2.2183 2.5985 5.8839 5.9917 6.3196 6.2099 10.9409 13.1297 13.0358 1.0850 1.0850 1.0882 1.0881 1.0926 1.0927 1.0969 1.0970 1.1019 1.1019 0.0082 0.0058 0.0056 0.0114 0.0247 0.0320 0.2386 0.0894 0.1697 0.1302 0.4147 0.3910 0.2545 0.2561 1.0154 0.8543 0.5471 0.5700 1.4621 2.5564 1.4502 1.4651 1.8095 1.4194 1.8838 0.4592 0.5203 3.2210 0.6196 0.8626 3.8234 3.7758 0.5272 0.5318 1.8749 2.6421 0.7972 0.7658 0.7761 0.7773 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