Gaussian 09 GINC-KIMIK2069 CBGUSER 000271721 EM64L-G09RevD.01 15-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 224.1699999999999 0 1 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7098.inp" -scrdir="/scratch/" chk=000271721.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271721 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 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 11 4 6 10 7 9 6 8 12 19 8 20 21 11 22 23 24 13 25 26 27 14 15 16 28 17 29 18 30 18 31 32 1.21 1.2089 1.4127 1.4042 1.4909 1.4085 1.4765 1.3992 1.4089 1.4925 1.0882 1.3887 1.0967 1.0878 1.5558 1.1065 1.0998 1.097 1.4861 1.098 1.1 1.1009 1.4027 1.4046 1.3969 1.0947 1.3966 1.0923 1.3992 1.0892 1.3992 1.089 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 1 1 4 3 3 3 22 22 23 2 2 9 5 5 5 25 25 26 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 9 9 8 12 12 5 19 19 8 20 20 7 21 21 4 11 11 22 23 24 23 24 24 9 13 13 25 26 27 26 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 119.3387 121.1559 119.4986 119.4004 121.0594 119.5191 119.5789 120.7801 119.6404 120.8669 119.3708 119.7608 120.8853 119.4935 119.6169 119.919 120.0004 120.0804 125.757 118.966 115.2634 111.2669 111.3771 113.1407 106.4896 106.9457 107.2636 120.3454 123.9431 115.6962 113.0483 111.4835 111.0086 107.0257 106.9793 106.9698 121.4291 118.528 120.0325 119.7985 120.121 120.0736 119.9159 119.5546 120.5286 120.1106 119.8542 120.035 119.9643 119.9549 120.0795 120.1696 119.9187 119.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 7 7 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 20 20 1 1 4 4 2 2 9 9 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 12 12 12 12 12 12 8 8 8 8 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 18 18 18 18 7 9 7 9 5 19 5 19 22 23 24 22 23 24 8 20 8 20 1 11 1 11 3 19 3 19 7 21 7 21 25 26 27 25 26 27 5 21 5 21 2 13 2 13 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -1.1717 -179.4974 179.7828 1.4571 1.0775 -179.3608 -179.8611 -0.2993 -47.6453 71.0035 -168.0746 133.3107 -108.0404 12.8815 0.5018 -178.7498 178.8535 -0.398 36.6647 -141.9728 -141.659 39.7035 -0.295 -179.8551 179.4288 -0.1313 -0.3921 179.4648 179.8809 -0.2621 5.1551 125.7801 -115.067 -175.1213 -54.4963 64.6566 0.285 -179.5719 179.5356 -0.3212 112.5725 -68.7919 -68.6912 109.9443 -147.649 31.1719 33.7704 -147.4087 179.439 0.3937 0.6356 -178.4097 -179.9338 -0.2882 -1.0959 178.5497 0.1638 -179.6631 179.2096 -0.6173 0.7546 -179.6433 -178.8875 0.7146 -0.506 179.7457 179.3206 -0.4277 0.0443 179.7927 -179.5573 0.1911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8340 LenP2D= 27413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.82D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00347 0.00839 0.00854 0.00903 0.01532 0.01558 0.01686 0.01749 0.01889 0.02046 0.02049 0.02068 0.02079 0.02086 0.02093 0.02094 0.02100 0.02109 0.02115 0.02119 0.02128 0.02142 0.03437 0.04564 0.06922 0.07160 0.07191 0.07311 0.14964 0.15609 0.15991 0.15998 0.16000 0.16000 0.16000 0.16003 0.16006 0.16013 0.16023 0.16044 0.16092 0.16186 0.19356 0.21979 0.22005 0.22491 0.23174 0.23655 0.24388 0.24879 0.24994 0.25064 0.25220 0.25870 0.27266 0.31450 0.32831 0.33224 0.33531 0.33601 0.33691 0.33731 0.33920 0.33978 0.34114 0.34504 0.34583 0.34827 0.34914 0.34946 0.35073 0.35086 0.35280 0.36763 0.39903 0.41530 0.42116 0.42868 0.43504 0.45054 0.45373 0.45636 0.45850 0.46001 0.46765 0.48328 0.56224 0.75432 0.99699 RFO step: Lambda=-7.46715460D-08. 1 2 0.00093777 0.00000052 0.00000032 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40588 2.39787 2.71880 2.67665 2.86486 2.69777 2.80180 2.67717 2.68422 2.86555 2.07325 2.64998 2.06641 2.07159 2.93063 2.08647 2.08704 2.08588 2.82150 2.08424 2.08970 2.09131 2.68767 2.68970 2.66567 2.06683 2.65951 2.06983 2.67349 2.06974 2.67802 2.06998 2.07095 2.05934 2.15356 2.07027 2.07762 2.12715 2.07788 2.06203 2.11458 2.10653 2.14714 2.06384 2.07221 2.12058 2.08278 2.07977 2.09963 2.09058 2.09295 2.17695 2.01993 2.08483 1.94862 1.94631 1.92658 1.83469 1.90303 1.90185 2.06348 2.13582 2.08112 1.95077 1.94083 1.93558 1.88580 1.88136 1.86615 2.13878 2.05949 2.08441 2.09516 2.09516 2.09270 2.10063 2.06374 2.11881 2.09764 2.09204 2.09348 2.09340 2.09554 2.09424 2.09511 2.09378 2.09429 -0.00235 3.10362 3.13217 -0.04504 -0.00370 3.13626 -3.13857 0.00139 -0.95622 1.09044 -3.07602 2.17826 -2.05826 0.05847 0.00897 -3.12169 -3.09802 0.05450 -0.09382 2.98674 3.01215 -0.19048 0.00325 -3.13670 3.13476 -0.00519 0.00339 3.13720 -3.12817 0.00564 0.09664 2.20583 -2.00325 -3.05529 -0.94610 1.12800 -0.00955 3.13983 3.12113 -0.01267 2.09708 -0.96658 -0.98883 2.23069 3.09582 -0.01140 -0.12708 3.04889 -3.10349 0.05722 0.00326 -3.11922 3.10883 -0.03301 0.00051 -3.14133 -0.00474 -3.13868 3.11777 -0.01617 -0.00280 3.13848 3.13905 -0.00286 0.00244 -3.13810 3.13638 -0.00417 0.00133 -3.14131 -3.13994 0.00060 0.00010 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00007 0.00004 -0.00001 -0.00018 0.00001 -0.00013 0.00000 0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00008 0.00009 0.00002 0.00002 -0.00018 0.00003 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00005 0.00007 -0.00002 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 0.00011 -0.00036 0.00022 -0.00007 0.00016 0.00006 -0.00023 -0.00003 0.00009 -0.00008 0.00002 0.00004 0.00003 -0.00002 0.00007 -0.00003 -0.00004 -0.00003 -0.00022 0.00016 0.00007 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00004 0.00001 0.00002 0.00002 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0.00018 0.00005 0.00002 0.00000 -0.00023 0.00006 -0.00018 -0.00005 0.00005 -0.00008 0.00001 -0.00004 -0.00001 0.00000 0.00012 0.00007 0.00004 0.00001 -0.00017 0.00003 0.00002 0.00002 -0.00001 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00013 -0.00011 0.00002 0.00005 -0.00006 -0.00001 -0.00004 0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00004 0.00004 0.00016 -0.00040 0.00022 -0.00004 0.00014 0.00011 -0.00024 -0.00007 0.00009 -0.00007 0.00002 0.00003 0.00006 -0.00003 0.00006 -0.00002 -0.00004 -0.00003 -0.00025 0.00016 0.00009 -0.00002 0.00002 -0.00001 -0.00007 0.00007 0.00000 -0.00005 0.00002 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00006 -0.00014 -0.00064 0.00000 -0.00050 0.00014 0.00017 0.00000 0.00003 0.00071 0.00047 0.00075 0.00086 0.00062 0.00090 -0.00002 0.00008 0.00046 0.00056 0.00100 0.00042 0.00050 -0.00008 0.00004 0.00001 0.00013 0.00010 -0.00021 -0.00014 -0.00030 -0.00024 0.00033 0.00032 0.00030 0.00043 0.00042 0.00040 0.00020 0.00014 0.00010 0.00003 -0.00021 0.00013 0.00030 0.00064 -0.00083 -0.00088 -0.00118 -0.00124 0.00005 0.00001 0.00011 0.00007 -0.00002 0.00003 -0.00007 -0.00002 -0.00007 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00001 0.00005 -0.00004 0.00003 0.00005 -0.00001 0.00005 -0.00002 2.40607 2.39792 2.71882 2.67664 2.86463 2.69783 2.80163 2.67713 2.68427 2.86547 2.07327 2.64994 2.06640 2.07159 2.93075 2.08653 2.08708 2.08589 2.82133 2.08427 2.08972 2.09133 2.68765 2.68961 2.66566 2.06686 2.65952 2.06984 2.67351 2.06974 2.67802 2.06999 2.07095 2.05937 2.15353 2.07027 2.07759 2.12728 2.07776 2.06205 2.11463 2.10647 2.14712 2.06380 2.07226 2.12058 2.08272 2.07983 2.09962 2.09055 2.09299 2.17711 2.01953 2.08504 1.94858 1.94644 1.92668 1.83445 1.90296 1.90194 2.06340 2.13584 2.08115 1.95082 1.94080 1.93563 1.88578 1.88132 1.86612 2.13853 2.05966 2.08449 2.09515 2.09518 2.09270 2.10057 2.06381 2.11881 2.09759 2.09206 2.09351 2.09342 2.09555 2.09421 2.09514 2.09381 2.09423 -0.00249 3.10298 3.13218 -0.04554 -0.00356 3.13643 -3.13857 0.00142 -0.95551 1.09092 -3.07527 2.17911 -2.05764 0.05936 0.00894 -3.12161 -3.09757 0.05507 -0.09282 2.98716 3.01265 -0.19056 0.00329 -3.13670 3.13490 -0.00509 0.00318 3.13706 -3.12848 0.00540 0.09697 2.20615 -2.00295 -3.05486 -0.94568 1.12840 -0.00934 3.13998 3.12123 -0.01264 2.09688 -0.96645 -0.98853 2.23133 3.09499 -0.01228 -0.12826 3.04765 -3.10343 0.05723 0.00337 -3.11915 3.10881 -0.03298 0.00044 -3.14135 -0.00481 -3.13872 3.11774 -0.01617 -0.00281 3.13847 3.13899 -0.00292 0.00243 -3.13805 3.13634 -0.00414 0.00139 -3.14132 -3.13989 0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000016 0.003635 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 9 11 4 6 10 7 9 6 8 12 19 8 20 21 11 22 23 24 13 25 26 27 14 15 16 28 17 29 18 30 18 31 32 1.2731 1.2689 1.4387 1.4164 1.516 1.4276 1.4827 1.4167 1.4204 1.5164 1.0971 1.4023 1.0935 1.0962 1.5508 1.1041 1.1044 1.1038 1.4931 1.1029 1.1058 1.1067 1.4223 1.4233 1.4106 1.0937 1.4074 1.0953 1.4148 1.0953 1.4171 1.0954 1.0959 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 1 1 4 3 3 3 22 22 23 2 2 9 5 5 5 25 25 26 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 10 10 7 9 9 8 12 12 5 19 19 8 20 20 7 21 21 4 11 11 22 23 24 23 24 24 9 13 13 25 26 27 26 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 117.9915 123.3897 118.6176 119.0387 121.8768 119.0537 118.1455 121.1566 120.6953 123.0219 118.2494 118.7286 121.5002 119.3348 119.1621 120.2998 119.7817 119.9171 124.7301 115.7334 119.4517 111.6476 111.5151 110.3847 105.12 109.0357 108.968 118.2285 122.3736 119.2395 111.7706 111.2014 110.9003 108.0486 107.7941 106.9223 122.5433 118.0001 119.4277 120.044 120.0439 119.9031 120.3574 118.2438 121.3988 120.1861 119.865 119.9475 119.9432 120.0657 119.9911 120.0411 119.9649 119.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 4 4 10 10 4 4 4 6 6 6 3 3 9 9 3 3 7 7 8 8 12 12 6 6 12 12 6 6 6 8 8 8 4 4 20 20 1 1 4 4 2 2 9 9 11 11 15 15 11 11 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 6 6 6 6 10 10 10 10 10 10 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 12 12 12 12 12 12 8 8 8 8 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 18 18 18 7 9 7 9 5 19 5 19 22 23 24 22 23 24 8 20 8 20 1 11 1 11 3 19 3 19 7 21 7 21 25 26 27 25 26 27 5 21 5 21 2 13 2 13 14 15 14 15 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -0.1345 177.8246 179.4604 -2.5806 -0.212 179.6946 -179.8267 0.0799 -54.7875 62.4778 -176.2427 124.805 -117.9297 3.3498 0.5138 -178.8598 -177.5036 3.1228 -5.3754 171.1276 172.5834 -10.9137 0.1864 -179.7198 179.6088 -0.2973 0.1941 179.7485 -179.2311 0.3233 5.537 126.3848 -114.778 -175.0552 -54.2075 64.6297 -0.5469 179.8993 178.8277 -0.7261 120.1541 -55.3809 -56.6558 127.8093 177.3772 -0.6532 -7.2812 174.6884 -177.8167 3.2785 0.1867 -178.7182 178.1229 -1.8914 0.0292 -179.9851 -0.2713 -179.8329 178.6351 -0.9264 -0.1602 179.8215 179.8546 -0.1637 0.1399 -179.8 179.7011 -0.2388 0.0763 -179.9838 -179.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260921 0.000000 3.000674 4.491052 0.000000 2.394132 3.111364 1.412653 0.000000 5.096345 5.384017 2.438284 2.814417 0.000000 4.370639 5.448206 1.404171 2.431276 1.399151 0.000000 3.554447 2.999796 2.435755 1.408475 2.421777 2.792205 0.000000 4.759664 4.304473 2.815085 2.433151 1.408874 2.426651 1.388670 0.000000 1.209963 2.404700 2.515507 1.476481 4.290603 3.793121 2.492605 3.774707 0.000000 2.886739 5.259595 1.490881 2.529342 3.794777 2.501212 3.812169 4.305828 2.945943 0.000000 2.389131 1.208928 3.789385 2.561511 5.146286 4.920209 2.976994 4.325748 1.555825 4.319125 0.000000 6.569111 6.752071 3.808039 4.306847 1.492472 2.514427 3.783825 2.508427 5.782918 5.014140 6.591375 0.000000 3.106632 2.382535 4.524447 3.578692 6.063065 5.684824 4.159706 5.399508 2.575713 4.742417 1.486135 7.474942 0.000000 3.026940 3.582451 4.764093 4.132704 6.697326 6.040403 5.052231 6.267137 2.995510 4.531448 2.519993 8.125786 1.402745 0.000000 4.480101 2.903591 5.505865 4.540111 6.679139 6.490946 4.810818 5.917296 3.797533 5.870599 2.484999 7.982935 1.404568 2.431602 0.000000 4.362471 4.763178 5.883425 5.388030 7.783798 7.090641 6.280500 7.421221 4.360839 5.515051 3.794636 9.153130 2.422087 1.396884 2.799937 0.000000 5.469348 4.279348 6.492998 5.702874 7.763099 7.472032 6.085667 7.124988 4.944046 6.652605 3.772511 9.021125 2.424815 2.803226 1.396551 2.425598 0.000000 5.420788 5.042770 6.655540 6.059623 8.260555 7.738771 6.720911 7.796044 5.170186 6.497881 4.281731 9.559675 2.795949 2.422864 2.420765 1.399241 1.399210 0.000000 5.085191 6.478617 2.157509 3.415946 2.157184 1.088230 3.880434 3.413325 4.669589 2.694752 5.866795 2.724086 6.511500 6.707717 7.332154 7.663858 8.208844 8.358057 0.000000 3.787916 2.270250 3.428498 2.169685 3.415139 3.888870 1.096705 2.153243 2.696205 4.695796 2.668656 4.660418 3.964884 5.053256 4.474919 6.287441 5.832504 6.614875 4.977097 0.000000 5.670855 4.706390 3.902801 3.417813 2.168104 3.412928 2.150775 1.087758 4.642468 5.393528 4.965546 2.714209 6.066283 7.069189 6.414468 8.203387 7.644056 8.455045 4.312822 2.475897 0.000000 2.269700 5.159001 2.154958 2.779510 4.502339 3.310757 4.128394 4.825777 2.755145 1.106521 4.226271 5.781056 4.728980 4.393007 6.005984 5.461907 6.821121 6.587770 3.581269 4.866611 5.892358 0.000000 3.059991 5.266587 2.151164 2.929562 4.391236 3.160758 4.228931 4.819828 3.082750 1.099765 4.192913 5.609041 4.265267 3.883916 5.316162 4.682220 5.917262 5.642250 3.338484 5.027243 5.889440 1.767680 0.000000 3.895580 6.322845 2.170605 3.450036 4.027494 2.633905 4.600492 4.833532 4.019354 1.096976 5.408964 5.003135 5.808567 5.530134 6.900335 6.414275 7.619848 7.403740 2.371461 5.569068 5.900042 1.770684 1.768867 0.000000 6.977086 7.539015 4.048632 4.848719 2.171709 2.647177 4.591058 3.441743 6.305652 5.004799 7.238644 1.098026 8.017241 8.518430 8.577173 9.480039 9.526433 9.944101 2.395483 5.555912 3.786578 5.843762 5.587614 4.763638 0.000000 7.175088 6.940147 4.481444 4.816605 2.154079 3.278817 4.116084 2.794699 6.266556 5.733483 6.856294 1.100024 7.653278 8.409909 7.971849 9.359090 8.962387 9.608572 3.542353 4.863493 2.708020 6.562370 6.180424 5.799149 1.767212 0.000000 6.993747 7.124893 4.426158 4.809948 2.148820 3.213135 4.156292 2.855666 6.254103 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-101.6557 0.7225 -5.7781 4.6058 13.4320 -10.1011 -3.3310 0.7225 -5.7781 4.6058 -12.6288 -2.8404 4.3793 -13.1621 -46.0379 17.2097 0.1677 -1.6054 -13.5146 -2.0765 -4897.9679 -847.4273 -1053.7896 138.9400 49.8122 117.7160 -86.1092 115.4606 -50.0111 -953.5958 -960.7773 -308.5315 -2.4963 55.4182 29.3641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341224 0.000000 2.974828 4.431791 0.000000 2.443345 3.102317 1.438729 0.000000 5.198371 5.395486 2.490054 2.864914 0.000000 4.381265 5.381507 1.416421 2.447259 1.416700 0.000000 3.695830 3.090821 2.470209 1.427599 2.448266 2.796472 0.000000 4.900150 4.373561 2.859366 2.469119 1.420430 2.433750 1.402311 0.000000 1.273139 2.424189 2.553661 1.482651 4.346253 3.824725 2.508403 3.808167 0.000000 2.810015 5.213068 1.516019 2.601720 3.852069 2.522208 3.888040 4.373922 3.056555 0.000000 2.395926 1.268899 3.950482 2.620005 5.259790 5.062861 2.950593 4.349437 1.550825 4.594650 0.000000 6.693527 6.787041 3.875055 4.381264 1.516385 2.555268 3.839917 2.552661 5.862576 5.071850 6.732807 0.000000 3.056194 2.422440 5.079174 3.805440 6.405618 6.215521 4.087066 5.451090 2.626097 5.583491 1.493074 7.859287 0.000000 3.084468 3.712458 5.229400 4.174612 6.726496 6.392901 4.654154 5.940046 3.023947 5.530461 2.556701 8.165380 1.422253 0.000000 4.375575 2.846756 6.363576 5.016202 7.474712 7.435474 5.054657 6.370847 3.913649 6.935022 2.500102 8.877831 1.423326 2.457207 0.000000 4.401182 4.875020 6.584459 5.554219 7.999428 7.711755 5.936185 7.172978 4.434276 6.833437 3.839466 9.394829 2.453881 1.410610 2.827874 0.000000 5.382252 4.253344 7.514473 6.210043 8.637051 8.593804 6.254937 7.533504 5.080904 8.009318 3.801731 10.019399 2.455854 2.833484 1.407352 2.453004 0.000000 5.394048 5.093555 7.610762 6.436654 8.870751 8.716475 6.632631 7.887548 5.292038 7.967172 4.325858 10.254206 2.834050 2.449125 2.445393 1.414750 1.417149 0.000000 5.066594 6.391075 2.163551 3.438114 2.169074 1.097119 3.893573 3.426011 4.710734 2.686638 6.046657 2.749153 7.179297 7.261620 8.441325 8.562743 9.581124 9.636618 0.000000 3.975416 2.490159 3.460234 2.182511 3.433589 3.889850 1.093497 2.157923 2.705820 4.777715 2.523645 4.709113 3.529280 4.304345 4.270746 5.493702 5.468347 5.991147 4.986911 0.000000 5.841797 4.817656 3.955586 3.458390 2.183161 3.431690 2.168322 1.096236 4.676051 5.470078 4.946997 2.761594 5.957585 6.527846 6.699470 7.670242 7.817585 8.253351 4.336682 2.481930 0.000000 2.559127 4.936747 2.179984 2.906248 4.535833 3.290112 4.249959 4.906445 3.002927 1.104111 4.434753 5.795399 5.485360 5.579038 6.762871 6.898176 7.882641 7.942949 3.503060 5.015690 5.983792 0.000000 2.543683 5.437374 2.178564 2.952542 4.504230 3.248952 4.282844 4.905277 3.067258 1.104415 4.591777 5.748506 5.313335 4.994109 6.716995 6.194388 7.648041 7.425361 3.436312 5.070935 5.983576 1.753548 0.000000 3.898386 6.225668 2.163895 3.498915 4.004573 2.588190 4.632462 4.836265 4.138443 1.103801 5.669256 4.964716 6.676800 6.585855 8.029903 7.862159 9.102383 9.030533 2.279547 5.613531 5.908614 1.797895 1.797385 0.000000 7.030428 7.541140 4.082476 4.896804 2.180939 2.667243 4.628009 3.472633 6.361239 5.017258 7.404224 1.102932 8.534175 8.734919 9.641344 9.975410 10.776603 10.929354 2.399221 5.588823 3.830589 5.794162 5.703153 4.674104 0.000000 7.227646 7.211503 4.552259 4.896041 2.176034 3.321784 4.177076 2.838799 6.340453 5.799801 7.103097 1.105823 8.092280 8.328287 9.063152 9.462882 10.115371 10.298278 3.574206 4.918862 2.752768 6.602279 6.334727 5.748396 1.787472 0.000000 7.238842 6.938019 4.495553 4.883513 2.172896 3.252814 4.212216 2.903196 6.341848 5.711697 7.081921 1.106672 8.298213 8.765886 9.214691 10.023149 10.417279 10.786148 3.465026 4.971991 2.877026 6.287928 6.500430 5.617129 1.785272 1.777636 0.000000 2.502607 4.054171 4.522607 3.690718 6.193912 5.703819 4.396178 5.608036 2.648499 4.682326 2.791198 7.626204 2.185552 1.093720 3.450271 2.173553 3.927050 3.438999 6.484127 4.306535 6.321741 4.838531 4.033961 5.695010 8.087815 7.821552 8.313966 0.000000 4.808304 2.487243 6.580877 5.192291 7.523592 7.584661 5.080710 6.351138 4.207118 7.247950 2.666396 8.886492 2.168191 3.439187 1.095309 3.922889 2.187817 3.448083 8.617253 4.206070 6.591759 6.995135 7.187549 8.327280 9.704315 9.116100 9.093240 4.341771 0.000000 4.875962 5.843658 6.986685 6.115079 8.456380 8.090677 6.583368 7.747592 5.066706 7.106198 4.727183 9.813953 3.446050 2.174418 3.923125 1.095262 3.445018 2.179031 8.859683 6.256921 8.282933 7.255013 6.332111 8.070551 10.317183 9.839309 10.530046 2.501308 5.018138 0.000000 6.387708 4.908027 8.488832 7.146351 9.502734 9.536815 7.086567 8.331162 6.048443 9.024947 4.673008 10.853084 3.448751 3.928864 2.173745 3.445055 1.095387 2.181763 10.547396 6.216430 8.522288 8.857071 8.705134 10.121475 11.657692 10.928476 11.186702 5.022403 2.526815 4.349175 0.000000 6.405885 6.165790 8.639980 7.493798 9.877296 9.732530 7.671594 8.893352 6.361796 8.959048 5.421642 11.235383 3.929947 3.440889 3.437781 2.179745 2.182217 1.095898 10.637001 7.019173 9.222146 8.952620 8.356836 10.007191 11.907380 11.227400 11.790402 4.342249 4.356630 2.508883 2.512544 0.000000 0.9302280 0.2062126 0.1911360 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8197 LenP2D= 26805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.38D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.181030093984 -767.292811074643 -0.111780980659 -767.407157721388 -0.114346646745 -766.814579822580 0.592577898808 -767.469198790602 -0.654618968023 -767.519430928717 -0.050232138115 -767.519648028943 -0.000217100226 -767.519697490468 -0.000049461525 -767.519705584052 -0.000008093584 -767.519730283511 -0.000024699459 -767.519730289737 -0.000000006226 -767.519730578931 -0.000000289193 -767.519730713163 -0.000000134232 -767.519730733189 -0.000000020026 -767.519730733853 -0.000000000664 -767.519730733952 -0.000000000098 -767.519730733940 0.000000000012 -767.519730733938 0.000000000002 -767.519730734 18 7.647010109935e+02 -4.186583817419e+03 1.454905217223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.31901895e-01 -1.35652085e+00 7.93811214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 1 1 -0.012220056 0.069256644 0.045742825 0.001570636 -0.000674863 -0.083349808 0.004941833 0.002121743 0.007700155 0.001841591 0.001532136 -0.002608403 0.005656274 -0.005243033 -0.003303001 -0.003942106 0.002350986 0.000168491 -0.010138221 -0.001062967 -0.014042083 0.003265960 -0.001427632 -0.001292673 0.001952766 -0.059697438 -0.044802853 -0.004312158 0.014788553 0.013142297 0.002277553 0.002010636 0.072971349 0.011160300 -0.006461927 -0.000436834 0.004494254 0.004410101 -0.005275563 0.005730630 0.008733910 0.011222520 -0.000500621 -0.005158703 -0.010058431 -0.002743441 0.004058070 0.008417187 -0.003253613 -0.007542203 -0.006267058 -0.009072093 -0.004216060 0.006508163 0.002694508 -0.000691210 0.004348369 0.000812891 0.000002017 0.001718839 0.002060544 -0.002101967 -0.004682289 0.000453903 -0.003438952 0.000858385 -0.004516060 -0.002191273 0.002237136 0.004524093 -0.003596795 0.001166018 0.000448581 0.000440662 0.003926760 -0.000478030 -0.003284357 -0.002498764 0.002690228 0.001187159 -0.002958154 -0.000282847 -0.000551705 -0.000614611 0.001433124 -0.000071584 -0.001921043 -0.001403431 0.001751982 0.003532970 -0.002042147 -0.003535385 -0.001535378 -0.003104845 -0.001696546 0.001985482 0.083349808 0.016771964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.540430004464 -767.540447697400 -0.000017692936 -767.540444632210 0.000003065190 -767.540448014670 -0.000003382460 -767.540448103167 -0.000000088497 -767.540448112867 -0.000000009700 -767.540448114214 -0.000000001347 -767.540448114306 -0.000000000092 -767.540448114319 -0.000000000014 -767.540448114 9 7.636367143140e+02 -4.133705195485e+03 1.429222383357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 31 H 1S 2S 32 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 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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 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|31 H 1S|2S|32 H 1S|2S 1.13255 0.85910 0.97581 0.88677 1.31310 1.00123 1.04302 0.41787 0.29865 0.28487 1.13256 0.85910 0.97773 0.87824 1.30876 0.98392 1.06309 0.43203 0.34836 0.21965 1.17446 0.81381 0.76039 0.42112 0.90677 0.82418 0.82088 -0.12646 0.04792 0.00960 1.17433 0.81384 0.74717 0.49177 0.88731 0.85855 0.86802 -0.08729 0.02591 -0.00176 1.17447 0.81398 0.76395 0.38902 0.89987 0.82632 0.82892 -0.13141 -0.00622 -0.02768 1.17438 0.81393 0.75003 0.57114 0.91677 0.84819 0.85278 0.22320 0.22295 0.24217 1.17440 0.81391 0.75641 0.56759 0.93743 0.82850 0.83660 0.12074 0.12171 0.15984 1.17436 0.81404 0.74840 0.56645 0.90520 0.86141 0.85655 0.04188 0.22125 0.20172 1.17462 0.81358 0.78702 0.43284 0.92043 0.75474 0.79150 0.09710 0.13381 0.10830 1.17419 0.81428 0.72486 0.72763 0.94222 0.89749 0.89524 0.22350 0.19343 0.20051 1.17463 0.81357 0.78912 0.43837 0.91401 0.69269 0.85453 0.08944 0.17579 0.06784 1.17419 0.81431 0.72351 0.73364 0.88166 0.92066 0.93268 0.16716 0.21784 0.24159 1.17437 0.81388 0.75380 0.45575 0.88603 0.80049 0.91880 -0.08430 0.19141 -0.23378 1.17441 0.81395 0.75672 0.57506 0.92166 0.75602 0.92251 0.11644 0.17684 0.11238 1.17440 0.81401 0.75537 0.56120 0.89576 0.75588 0.95053 0.05194 0.20249 0.19593 1.17441 0.81412 0.75498 0.52839 0.89512 0.77796 0.93445 -0.00077 0.21763 0.14227 1.17441 0.81414 0.75493 0.53435 0.91465 0.77470 0.91738 0.10407 0.20613 0.03353 1.17445 0.81412 0.76003 0.53563 0.91863 0.76038 0.91020 0.13923 0.22164 -0.00945 0.51651 0.24364 0.51485 0.23321 0.51511 0.24735 0.50440 0.24485 0.50441 0.24632 0.51346 0.27356 0.51101 0.26025 0.50700 0.25957 0.50595 0.25526 0.51375 0.22797 0.51025 0.21413 0.51516 0.25206 0.51523 0.25048 0.51527 0.25067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.212985 -0.203438 0.347328 0.222154 0.468780 -0.615553 -0.317140 -0.391264 -0.013934 -0.793366 -0.009976 -0.807247 0.323547 -0.325994 -0.357508 -0.238555 -0.228302 -0.224873 0.239855 0.251936 0.237544 0.250750 0.249273 0.212975 0.228741 0.233427 0.238785 0.258282 0.275624 0.232775 0.234295 0.234062 0.00000 4.29114344e-01 -1.34249994e+00 4.49767938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0907 -3.4123 1.1432 3.7604 -75.8070 -107.4420 -104.3129 2.7968 -0.0373 2.1388 20.0469 -11.5880 -8.4589 2.7968 -0.0373 2.1388 -21.1632 36.2990 -23.5442 14.6195 -32.9596 -10.2132 -12.0904 -1.4760 -20.2092 19.9649 -5414.3183 -784.4769 -880.3421 91.5941 19.4897 -23.6229 -125.8039 -32.9410 -122.8989 -1159.1888 -1099.1143 -283.6001 -29.8140 -19.0267 28.7781 0 -767.5404481 6.655E-9 2.818E-5 14.9044117,-8.6154074,-6.2890043,2.0793885,-0.0277094,1.590118 C01 [X(C16H14O2)] 0.4291143 -1.3424999 0.4497679 @ -0.000061207 0.000085433 0.000042007 0.000000412 -0.000010918 -0.000004652 0.000015451 0.000037957 0.000026569 -0.000015755 0.000073744 0.000002579 0.000028600 0.000013684 0.000027572 -0.000002627 -0.000021708 -0.000015632 0.000007867 -0.000036268 -0.000016597 -0.000031580 -0.000003962 -0.000001409 0.000101063 -0.000134774 -0.000018863 0.000024543 -0.000086111 -0.000031619 -0.000059182 -0.000001775 0.000007189 -0.000033872 0.000006995 0.000003633 -0.000025526 -0.000008430 -0.000046383 0.000018988 0.000012519 -0.000006447 0.000032008 0.000020553 0.000014688 0.000005283 0.000005408 0.000010523 -0.000004309 -0.000000599 0.000009227 0.000004082 0.000001188 -0.000009267 0.000001234 0.000004916 0.000007666 -0.000001540 0.000002985 0.000005797 0.000005188 -0.000004341 0.000001638 -0.000010925 0.000015559 -0.000008429 -0.000008996 0.000015549 -0.000001781 0.000008290 0.000015730 -0.000011066 0.000006643 -0.000003525 0.000008380 -0.000004142 -0.000010368 0.000004156 0.000004856 -0.000004968 -0.000000320 0.000006750 0.000007734 0.000006440 -0.000005878 -0.000006283 -0.000004766 0.000000792 0.000007966 0.000000716 -0.000002159 -0.000000498 0.000000155 -0.000004352 0.000006607 -0.000001703 224.1699999999999 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000271721 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12892.inp" -scrdir="/scratch/" chk=000271721-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 000271721 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 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 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000042 0.171386 0.030595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.495813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.3056872684 208 488 208 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.341224 0.000000 2.974829 4.431791 0.000000 2.443346 3.102317 1.438729 0.000000 5.198371 5.395486 2.490054 2.864914 0.000000 4.381266 5.381508 1.416422 2.447260 1.416700 0.000000 3.695830 3.090821 2.470208 1.427599 2.448266 2.796472 0.000000 4.900150 4.373561 2.859365 2.469118 1.420430 2.433749 1.402311 0.000000 1.273139 2.424189 2.553661 1.482651 4.346253 3.824725 2.508403 3.808167 0.000000 2.810015 5.213068 1.516019 2.601719 3.852069 2.522208 3.888039 4.373921 3.056555 0.000000 2.395926 1.268899 3.950482 2.620006 5.259790 5.062862 2.950593 4.349437 1.550824 4.594650 0.000000 6.693527 6.787040 3.875055 4.381264 1.516385 2.555267 3.839917 2.552661 5.862576 5.071850 6.732807 0.000000 3.056194 2.422439 5.079174 3.805440 6.405618 6.215521 4.087066 5.451090 2.626097 5.583490 1.493073 7.859287 0.000000 3.084467 3.712458 5.229400 4.174612 6.726496 6.392901 4.654153 5.940046 3.023947 5.530460 2.556701 8.165379 1.422253 0.000000 4.375575 2.846756 6.363576 5.016202 7.474712 7.435475 5.054657 6.370847 3.913649 6.935022 2.500103 8.877831 1.423326 2.457207 0.000000 4.401181 4.875020 6.584459 5.554219 7.999428 7.711756 5.936184 7.172978 4.434276 6.833436 3.839466 9.394829 2.453882 1.410610 2.827873 0.000000 5.382251 4.253343 7.514473 6.210043 8.637050 8.593803 6.254937 7.533503 5.080904 8.009317 3.801731 10.019399 2.455854 2.833484 1.407351 2.453004 0.000000 5.394048 5.093555 7.610762 6.436655 8.870751 8.716476 6.632631 7.887548 5.292038 7.967172 4.325858 10.254206 2.834050 2.449126 2.445393 1.414751 1.417148 0.000000 5.066594 6.391075 2.163551 3.438114 2.169074 1.097119 3.893573 3.426011 4.710734 2.686638 6.046656 2.749154 7.179297 7.261620 8.441325 8.562743 9.581123 9.636618 0.000000 3.975416 2.490158 3.460234 2.182510 3.433589 3.889850 1.093497 2.157923 2.705819 4.777714 2.523644 4.709114 3.529279 4.304344 4.270745 5.493701 5.468346 5.991147 4.986911 0.000000 5.841797 4.817656 3.955585 3.458390 2.183160 3.431689 2.168322 1.096236 4.676051 5.470077 4.946997 2.761593 5.957585 6.527846 6.699471 7.670242 7.817585 8.253351 4.336681 2.481931 0.000000 2.559128 4.936747 2.179984 2.906248 4.535834 3.290113 4.249959 4.906445 3.002927 1.104112 4.434752 5.795399 5.485360 5.579038 6.762871 6.898176 7.882640 7.942949 3.503060 5.015690 5.983791 0.000000 2.543683 5.437375 2.178565 2.952542 4.504230 3.248953 4.282844 4.905277 3.067258 1.104415 4.591778 5.748507 5.313335 4.994109 6.716996 6.194388 7.648041 7.425362 3.436312 5.070935 5.983575 1.753549 0.000000 3.898385 6.225668 2.163895 3.498915 4.004573 2.588190 4.632462 4.836265 4.138443 1.103802 5.669255 4.964716 6.676799 6.585855 8.029903 7.862159 9.102382 9.030533 2.279547 5.613530 5.908613 1.797895 1.797384 0.000000 7.030428 7.541139 4.082475 4.896803 2.180939 2.667241 4.628009 3.472633 6.361238 5.017257 7.404223 1.102933 8.534174 8.734918 9.641344 9.975409 10.776602 10.929353 2.399221 5.588823 3.830589 5.794162 5.703153 4.674104 0.000000 7.227647 7.211503 4.552259 4.896041 2.176034 3.321783 4.177076 2.838799 6.340453 5.799801 7.103097 1.105822 8.092280 8.328287 9.063153 9.462882 10.115370 10.298278 3.574207 4.918863 2.752768 6.602279 6.334728 5.748397 1.787472 0.000000 7.238842 6.938019 4.495552 4.883512 2.172895 3.252813 4.212216 2.903197 6.341847 5.711697 7.081920 1.106672 8.298212 8.765885 9.214691 10.023148 10.417278 10.786147 3.465025 4.971992 2.877026 6.287928 6.500430 5.617129 1.785272 1.777635 0.000000 2.502606 4.054171 4.522607 3.690718 6.193912 5.703819 4.396177 5.608036 2.648499 4.682325 2.791198 7.626204 2.185552 1.093720 3.450271 2.173553 3.927050 3.438999 6.484127 4.306535 6.321741 4.838531 4.033961 5.695009 8.087815 7.821553 8.313966 0.000000 4.808304 2.487243 6.580878 5.192291 7.523592 7.584662 5.080710 6.351138 4.207118 7.247950 2.666397 8.886492 2.168191 3.439188 1.095310 3.922889 2.187817 3.448083 8.617253 4.206070 6.591760 6.995135 7.187550 8.327280 9.704315 9.116100 9.093240 4.341771 0.000000 4.875962 5.843657 6.986685 6.115078 8.456380 8.090677 6.583368 7.747591 5.066706 7.106197 4.727183 9.813952 3.446051 2.174418 3.923124 1.095262 3.445018 2.179032 8.859683 6.256920 8.282933 7.255013 6.332111 8.070550 10.317182 9.839309 10.530046 2.501308 5.018138 0.000000 6.387709 4.908028 8.488832 7.146351 9.502734 9.536816 7.086567 8.331162 6.048444 9.024947 4.673008 10.853084 3.448751 3.928864 2.173745 3.445055 1.095388 2.181763 10.547396 6.216430 8.522288 8.857071 8.705134 10.121475 11.657692 10.928477 11.186702 5.022403 2.526816 4.349175 0.000000 6.405885 6.165790 8.639981 7.493798 9.877297 9.732531 7.671594 8.893352 6.361796 8.959048 5.421642 11.235383 3.929948 3.440890 3.437781 2.179746 2.182218 1.095899 10.637002 7.019173 9.222147 8.952621 8.356836 10.007191 11.907380 11.227400 11.790402 4.342250 4.356630 2.508883 2.512544 0.000000 C16H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:12,10,18,16,17,14,15,8,7,6,5,3,13,4,11,9,2,1/E:(4,5)(6,7)/CRV: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:32O1O1C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s1s4;s3;s2s9;s5;s11;s13;s13;s14;s15;s16s17;s6;s7;s8;s10;s10;s10;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9302281 0.2062126 0.1911360 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= 9316 NPrTT= 48006 LenC2= 8197 LenP2D= 26805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.38D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -767.211685624580 -767.312052136889 -0.100366512309 -767.405044284031 -0.092992147142 -766.858756679367 0.546287604664 -767.493134235762 -0.634377556395 -767.530837877819 -0.037703642058 -767.538989521900 -0.008151644081 -767.540281661934 -0.001292140034 -767.540326471459 -0.000044809525 -767.540334808591 -0.000008337132 -767.540427032575 -0.000092223984 -767.540427055418 -0.000000022844 -767.540427171335 -0.000000115916 -767.540427254534 -0.000000083199 -767.540427276642 -0.000000022108 -767.540427279223 -0.000000002580 -767.540427279383 -0.000000000160 -767.540427279399 -0.000000000016 -767.540427279411 -0.000000000012 -767.540427279 19 7.636368193542e+02 -4.133705353513e+03 1.429222419611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 6.25D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.65D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 6.18D-01 6.12D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 2.40D-04 1.44D-03. 70 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 4.12D-08 2.48D-05. 8 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 4.74D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.41D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.519 3.704 166.971 -3.152 -11.475 121.246 466.971 26.261 375.148 -11.935 -45.899 247.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939.800S 2018-03-15T13:52:03.000+01:00 -18.76696 -18.76442 -9.99687 -9.99512 -9.93364 -9.93337 -9.92885 -9.92579 -9.92486 -9.92258 -9.91996 -9.91987 -9.91948 -9.91893 -9.91228 -9.91112 -9.90326 -9.88817 -0.96738 -0.94845 -0.79456 -0.79073 -0.72445 -0.70665 -0.70168 -0.68870 -0.65112 -0.62796 -0.60671 -0.56670 -0.55779 -0.55072 -0.52279 -0.49716 -0.47330 -0.44286 -0.43195 -0.41894 -0.41224 -0.40242 -0.39824 -0.38959 -0.38724 -0.38570 -0.37439 -0.37145 -0.36574 -0.35955 -0.35397 -0.33962 -0.33443 -0.32504 -0.32278 -0.31696 -0.31255 -0.30720 -0.30446 -0.24674 -0.24117 -0.23951 -0.23239 -0.22664 -0.19057 -0.11734 -0.09310 -0.04936 -0.04445 -0.02404 0.00182 0.08629 0.08780 0.08859 0.09507 0.09847 0.10747 0.12209 0.12711 0.12979 0.13676 0.14276 0.14614 0.15273 0.16096 0.16337 0.16501 0.17018 0.17519 0.18632 0.19966 0.20317 0.21048 0.21863 0.22459 0.23460 0.24564 0.24961 0.25651 0.26148 0.26288 0.27275 0.27528 0.28096 0.29188 0.29887 0.30146 0.31543 0.31779 0.32631 0.33483 0.34557 0.34760 0.35391 0.36125 0.36298 0.36894 0.37318 0.38113 0.38297 0.38660 0.39065 0.39654 0.40176 0.40338 0.40431 0.41713 0.42283 0.42874 0.43390 0.43939 0.46231 0.46887 0.47977 0.48896 0.49799 0.50972 0.52283 0.52916 0.54949 0.56578 0.57687 0.59831 0.60911 0.61591 0.61777 0.62912 0.64962 0.65842 0.67524 0.71041 0.72042 0.74388 0.74908 0.75605 0.80545 0.82368 0.83168 0.86426 0.87041 0.87901 0.89894 0.90693 0.90925 0.93892 0.95172 0.95552 0.97453 1.00131 1.01200 1.02251 1.04003 1.04629 1.05792 1.06724 1.09732 1.10607 1.12640 1.13303 1.17569 1.17775 1.20388 1.23274 1.26699 1.28492 1.31111 1.32921 1.35942 1.44565 1.48042 1.68698 1.74333 22.26292 22.39300 22.50836 22.52309 22.54193 22.57083 22.58887 22.60233 22.62786 22.65310 22.66647 22.67224 22.69106 22.71512 22.76150 22.78710 41.53966 41.56979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.212990 -0.203399 0.347375 0.222118 0.468727 -0.615611 -0.317110 -0.391236 -0.013889 -0.793346 -0.010053 -0.807245 0.323529 -0.325868 -0.357686 -0.238583 -0.228255 -0.224872 0.239852 0.251984 0.237570 0.250721 0.249257 0.212956 0.228733 0.233427 0.238790 0.258267 0.275711 0.232781 0.234275 0.234068 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 O O C C C C C C C C C C C C C C C C -0.212990 -0.203399 0.347375 0.222118 0.468727 -0.375758 -0.065125 -0.153666 -0.013889 -0.080413 -0.010053 -0.106296 0.323529 -0.067600 -0.081975 -0.005801 0.006020 0.009196 0.00000 -4.36991609e-01 -4.76823423e-01 -1.33053935e+00 2.72519059e+02 3.70427574e+00 1.66971253e+02 -3.15209083e+00 -1.14747525e+01 1.21246278e+02 -26.6860 -4.5107 -1.0927 -0.0006 -0.0006 -0.0005 5.5577 20.3847 30.3838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.4578 20.2937 30.3078 38.8534 88.7138 127.0777 148.9270 153.5377 182.1775 204.6389 232.5454 251.9661 272.9081 299.7986 335.8300 376.5490 399.3858 428.2337 438.6294 448.3161 465.5911 538.1860 546.2114 603.2234 612.1448 661.2603 689.4966 694.5825 711.2885 724.2711 760.8646 791.1490 821.3513 853.1736 859.4481 890.4260 935.2388 949.3991 969.8530 987.2799 988.7079 992.9974 1008.4536 1011.1188 1022.3374 1032.0244 1041.3603 1047.3050 1086.7206 1144.2913 1174.1249 1187.0652 1190.1229 1215.9060 1248.7602 1290.7150 1297.2369 1321.4316 1375.4614 1388.9122 1391.4426 1397.1518 1408.1594 1435.0521 1450.5705 1463.1733 1468.0446 1474.5066 1477.6639 1490.6822 1529.8485 1545.3217 1571.2980 1588.5656 1608.5276 1620.4068 2979.1351 2988.5134 3057.6131 3072.5967 3088.7586 3090.4292 3120.2576 3129.8739 3131.5572 3141.7973 3153.2378 3164.1113 3169.8792 3175.1722 1.0306 5.4070 4.2476 3.8978 4.3486 5.7520 5.0639 5.0070 1.5030 1.8419 4.7973 5.1237 3.8732 3.8743 7.8352 5.7871 2.8412 5.1252 3.1495 3.1676 3.9884 4.9089 3.3866 6.1020 6.4457 5.9326 2.8625 3.1323 3.2702 3.3644 3.1058 3.0389 1.7389 3.1618 1.2525 1.2734 3.5526 1.4422 1.3723 1.4693 4.4019 1.5030 1.7919 2.6110 1.5740 2.2765 1.5800 1.6141 1.5824 1.8584 1.0670 1.6996 1.1554 2.8585 2.6693 4.5586 1.5004 1.3394 5.4078 8.5201 1.9383 1.3016 1.3672 2.3059 1.0503 1.1951 1.0500 1.1892 2.2201 2.8347 6.4906 10.0942 6.8551 6.3814 6.0328 6.0662 1.0376 1.0365 1.0969 1.0955 1.1014 1.0991 1.0912 1.0855 1.0898 1.0887 1.0934 1.0974 1.0944 1.0987 0.0004 0.0013 0.0023 0.0035 0.0202 0.0547 0.0662 0.0695 0.0294 0.0454 0.1529 0.1917 0.1700 0.2052 0.5206 0.4835 0.2670 0.5538 0.3570 0.3751 0.5094 0.8377 0.5953 1.3082 1.4231 1.5284 0.8018 0.8903 0.9748 1.0398 1.0594 1.1207 0.6912 1.3560 0.5451 0.5949 1.8308 0.7659 0.7605 0.8438 2.5353 0.8732 1.0737 1.5727 0.9693 1.4285 1.0095 1.0431 1.1011 1.4337 0.8666 1.4111 0.9642 2.4900 2.4525 4.4744 1.4876 1.3780 6.0279 9.6838 2.2111 1.4969 1.5972 2.7978 1.3021 1.5075 1.3332 1.5234 2.8562 3.7114 8.9502 14.2024 9.9720 9.4880 9.1966 9.3847 5.4256 5.4540 6.0418 6.0935 6.1909 6.1846 6.2595 6.2650 6.2967 6.3316 6.4053 6.4732 6.4791 6.5260 0.4596 2.3889 0.8690 0.4329 0.3357 0.8382 1.0678 0.2238 3.4315 0.7051 1.3648 6.7955 13.3468 13.2007 1.5649 0.3762 0.0573 1.4735 1.4161 8.3734 4.9310 7.0083 2.4748 37.6553 0.0613 48.5704 15.7834 37.7045 19.3750 34.6121 18.5156 61.6802 52.4946 38.8468 0.5869 3.1169 15.8520 1.4702 0.1004 5.5695 1.7290 1.1756 0.5949 2.2801 2.9787 1.3256 3.2070 21.4194 8.5927 49.6734 4.8996 7.9923 58.2515 235.1242 10.1151 16.0909 3.3048 3.0728 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