Gaussian 09 GINC-KIMIK2027 CBGUSER 000198446 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.2626609999999 0 1 AuxInfo=1/0/N:14,15,17,11,12,10,9,13,16,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:9.3,10.1,14.4,15.1/rA:36SSS1P4OOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22850.inp" -scrdir="/scratch/" chk=000198446.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198446 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 32 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 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 R34 R35 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 4 9 10 13 4 5 6 11 12 16 17 16 10 18 19 20 21 14 22 23 15 24 25 16 26 27 28 29 30 31 32 33 34 35 36 2.0801 1.8421 1.8174 1.8091 1.9054 1.6507 1.6614 1.4565 1.4556 1.3756 1.4532 1.2093 1.5075 1.111 1.1122 1.1177 1.1105 1.5138 1.1113 1.1063 1.5147 1.1101 1.1093 1.4931 1.1159 1.1116 1.0973 1.1081 1.0978 1.1012 1.0991 1.0964 1.0951 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 4 10 1 1 1 3 3 5 4 4 16 1 1 1 10 10 18 2 2 2 9 9 20 5 5 5 14 14 22 6 6 6 15 15 24 2 2 2 16 16 26 11 11 11 28 28 29 12 12 12 31 31 32 7 7 8 7 7 7 34 34 35 1 2 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 13 3 5 6 5 6 6 11 12 17 10 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 13 13 34 35 36 35 36 36 102.9848 102.386 120.4107 96.2356 98.1292 117.068 118.6745 102.1463 119.861 119.2834 116.8846 111.2763 104.692 109.1091 112.0421 113.0218 106.2458 108.8487 109.6543 106.9937 113.8316 112.3373 104.9153 111.3293 99.8491 110.5094 111.8639 113.2449 109.2531 110.6207 100.4818 110.9164 111.898 113.3001 108.9004 106.0716 112.213 108.4401 110.8177 112.1717 107.1769 111.066 110.9541 113.3943 106.2803 107.0899 107.7086 112.7295 111.3475 111.3711 106.5848 107.0072 107.4946 122.1331 108.7088 129.1464 102.6272 110.3134 108.72 112.113 111.862 110.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 13 13 13 10 10 10 1 3 6 1 3 5 4 4 4 4 4 4 17 17 16 16 16 1 1 1 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 9 9 9 10 10 10 13 13 13 5 5 5 6 6 6 11 11 11 12 12 12 16 16 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 10 18 19 9 20 21 16 26 27 11 11 11 12 12 12 14 22 23 15 24 25 8 13 34 35 36 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 8 7 8 7 8 -160.8261 72.6675 -30.5953 -71.7368 167.0346 53.6487 -74.6404 50.4789 163.7413 -99.4476 21.6935 139.8851 164.7247 35.8456 -95.5444 -156.7331 -25.3623 105.0469 76.9836 -164.7509 -49.7731 84.6004 -157.049 -42.0015 -4.42 176.7174 168.9417 49.3196 -72.4491 166.1649 43.5275 -75.5311 -77.0079 160.3547 41.2961 42.9909 -79.6465 161.2949 162.4329 44.451 -76.9189 51.6673 -66.3147 172.3155 -72.3224 169.6957 48.3259 -82.9027 36.8324 156.8016 165.9514 -74.3134 45.6557 42.363 162.0982 -77.9327 -87.9149 93.327 150.0495 -28.7086 30.3057 -148.4524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 216 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 36 36 36 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= 12246 NPrTT= 57701 LenC2= 10729 LenP2D= 31736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.87D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00267 0.00329 0.00508 0.00528 0.00633 0.00855 0.00893 0.00987 0.01152 0.01567 0.02028 0.02533 0.02974 0.04200 0.04850 0.05130 0.05178 0.05508 0.05569 0.05599 0.05675 0.05710 0.05856 0.05893 0.06273 0.06668 0.07212 0.07638 0.10182 0.10593 0.11139 0.11402 0.11766 0.11812 0.11873 0.11983 0.12679 0.13796 0.13986 0.14068 0.14109 0.14607 0.15384 0.15919 0.15990 0.16005 0.16056 0.16107 0.16140 0.16204 0.16295 0.16872 0.16990 0.18946 0.21044 0.21382 0.22245 0.22809 0.23276 0.23751 0.24837 0.24973 0.25067 0.25248 0.25734 0.26053 0.27170 0.27189 0.28880 0.30972 0.31250 0.31629 0.32041 0.32200 0.32453 0.32461 0.32537 0.32555 0.32609 0.32706 0.32822 0.32894 0.33103 0.33579 0.33777 0.33872 0.34041 0.34170 0.34225 0.34282 0.34457 0.34730 0.37333 0.37902 0.38694 0.40152 0.41903 0.45857 0.50679 0.99689 1.25077 RFO step: Lambda=-5.64777137D-08. 1 2 3 0.00243670 0.00000375 0.00000000 0.00000259 0.00000002 0.00000002 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 R34 R35 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 A55 A56 A57 A58 A59 A60 A61 A62 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 4.30932 3.61772 3.59514 3.60668 3.90941 3.27146 3.32596 2.83684 2.82394 2.63592 2.80317 2.37016 2.89093 2.08550 2.08093 2.08180 2.08265 2.88853 2.08283 2.09259 2.89327 2.08421 2.09201 2.85805 2.08015 2.07703 2.09199 2.08337 2.08646 2.08603 2.08649 2.09052 2.07613 2.08438 2.08399 1.72348 1.73238 2.05786 1.72041 1.81225 2.06583 2.01947 1.73451 2.08411 2.06933 2.01959 1.97287 1.80905 1.85713 1.95826 1.95383 1.90439 1.91321 1.89056 1.84073 1.95893 1.95674 1.89889 1.95846 1.78319 1.89059 1.94976 1.96353 1.90913 1.96292 1.79300 1.89893 1.95185 1.94187 1.90909 1.91806 1.88802 1.85137 1.92193 1.94292 1.93952 1.90447 1.92618 1.94490 1.89763 1.88641 1.90326 1.94495 1.94063 1.90939 1.89826 1.88339 1.88539 2.14933 1.92924 2.20443 1.82820 1.92432 1.92128 1.94100 1.94136 1.90676 -2.82045 1.21875 -0.56042 -1.34368 2.81506 0.80776 -1.45344 0.68931 2.71996 -1.61697 0.48186 2.56406 2.85215 0.61353 -1.58685 -1.84384 0.43919 2.67100 1.42748 -2.76494 -0.75066 1.39621 -2.78561 -0.76330 -0.04878 3.07289 -3.11431 1.07917 -1.02573 3.08404 0.98238 -1.16112 -1.16099 3.02053 0.87703 0.98706 -1.11460 3.02509 3.02946 0.94533 -1.17196 1.03875 -1.04538 3.12051 -1.11640 3.08265 0.96536 -1.16627 0.95468 3.03569 3.10983 -1.05241 1.02860 0.96917 3.09012 -1.11205 -1.55519 1.56570 2.64984 -0.51245 0.49065 -2.67164 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00011 0.00005 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00013 0.00007 0.00000 0.00002 -0.00001 0.00003 -0.00015 -0.00006 -0.00014 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00008 0.00000 -0.00005 0.00008 0.00009 0.00011 -0.00005 -0.00018 0.00004 0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00008 0.00010 -0.00006 -0.00009 0.00004 0.00011 -0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00010 0.00013 -0.00012 -0.00001 -0.00010 0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00015 -0.00011 -0.00007 -0.00008 0.00013 -0.00003 0.00001 -0.00004 0.00003 0.00002 0.00007 -0.00012 0.00011 -0.00009 0.00000 -0.00048 -0.00065 -0.00050 -0.00012 -0.00014 -0.00019 -0.00009 -0.00019 -0.00005 -0.00059 -0.00055 -0.00063 -0.00075 -0.00082 -0.00068 0.00032 0.00030 0.00027 0.00034 0.00031 0.00036 0.00145 0.00137 0.00137 0.00006 -0.00011 -0.00370 -0.00388 -0.00385 -0.00019 -0.00020 -0.00030 -0.00020 -0.00020 -0.00031 -0.00012 -0.00013 -0.00023 0.00067 0.00067 0.00065 0.00068 0.00068 0.00066 0.00070 0.00070 0.00068 0.00016 0.00008 -0.00006 0.00010 0.00003 -0.00012 0.00032 0.00025 0.00011 0.00222 0.00204 0.00217 0.00200 0.00221 0.00203 0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 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-0.00001 -0.00006 0.00002 -0.00037 -0.00033 -0.00039 -0.00040 -0.00027 -0.00012 0.00159 0.00154 0.00154 -0.00001 0.00002 0.00006 0.00199 0.00196 0.00197 -0.00014 -0.00002 -0.00487 -0.00509 -0.00510 -0.00018 -0.00017 -0.00032 -0.00022 -0.00021 -0.00036 -0.00019 -0.00018 -0.00032 0.00084 0.00083 0.00080 0.00079 0.00078 0.00075 0.00083 0.00082 0.00079 0.00026 0.00017 -0.00002 0.00011 0.00001 -0.00018 0.00027 0.00017 -0.00002 0.00241 0.00254 0.00236 0.00249 0.00236 0.00249 4.30952 3.61781 3.59517 3.60668 3.90939 3.27149 3.32583 2.83680 2.82379 2.63585 2.80315 2.37014 2.89093 2.08550 2.08094 2.08180 2.08265 2.88851 2.08284 2.09258 2.89329 2.08424 2.09204 2.85802 2.08015 2.07705 2.09200 2.08337 2.08645 2.08602 2.08653 2.09050 2.07612 2.08436 2.08400 1.72356 1.73244 2.05766 1.72045 1.81256 2.06599 2.01941 1.73429 2.08412 2.06940 2.01962 1.97285 1.80901 1.85715 1.95830 1.95382 1.90440 1.91312 1.89062 1.84064 1.95890 1.95679 1.89898 1.95848 1.78321 1.89061 1.94976 1.96345 1.90915 1.96284 1.79322 1.89895 1.95174 1.94191 1.90900 1.91798 1.88808 1.85133 1.92196 1.94299 1.93946 1.90441 1.92626 1.94489 1.89763 1.88642 1.90324 1.94513 1.94050 1.90938 1.89815 1.88355 1.88530 2.14937 1.92919 2.20444 1.82816 1.92445 1.92111 1.94116 1.94126 1.90679 -2.82118 1.21791 -0.56111 -1.34382 2.81491 0.80761 -1.45345 0.68925 2.71998 -1.61733 0.48153 2.56368 2.85175 0.61326 -1.58697 -1.84225 0.44073 2.67254 1.42747 -2.76493 -0.75060 1.39821 -2.78365 -0.76133 -0.04892 3.07287 -3.11917 1.07407 -1.03082 3.08386 0.98221 -1.16143 -1.16121 3.02032 0.87668 0.98687 -1.11478 3.02476 3.03030 0.94616 -1.17116 1.03955 -1.04460 3.12126 -1.11557 3.08347 0.96615 -1.16601 0.95485 3.03566 3.10993 -1.05240 1.02842 0.96944 3.09030 -1.11207 -1.55278 1.56824 2.65220 -0.50997 0.49301 -2.66915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000015 0.009191 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317961e-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 R34 R35 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 4 9 10 13 4 5 6 11 12 16 17 16 10 18 19 20 21 14 22 23 15 24 25 16 26 27 28 29 30 31 32 33 34 35 36 2.2804 1.9144 1.9025 1.9086 2.0688 1.7312 1.76 1.5012 1.4944 1.3949 1.4834 1.2542 1.5298 1.1036 1.1012 1.1016 1.1021 1.5285 1.1022 1.1073 1.5311 1.1029 1.107 1.5124 1.1008 1.0991 1.107 1.1025 1.1041 1.1039 1.1041 1.1063 1.0986 1.103 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A55 A56 A57 A58 A59 A60 A61 A62 4 10 1 1 1 3 3 5 4 4 16 1 1 1 10 10 18 2 2 2 9 9 20 5 5 5 14 14 22 6 6 6 15 15 24 2 2 2 16 16 26 11 11 11 28 28 29 12 12 12 31 31 32 7 7 8 7 7 7 34 34 35 1 2 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 9 13 3 5 6 5 6 6 11 12 17 10 18 19 18 19 19 9 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 8 13 13 34 35 36 35 36 36 98.748 99.2583 117.9068 98.5722 103.8344 118.3632 115.7073 99.38 119.4108 118.564 115.7138 113.0369 103.6509 106.406 112.2001 111.9462 109.1137 109.619 108.3213 105.466 112.2382 112.1128 108.7983 112.2116 102.1691 108.3227 111.713 112.502 109.385 112.4669 102.7312 108.8006 111.8326 111.2607 109.3826 109.897 108.1757 106.0754 110.1182 111.3209 111.1264 109.1179 110.3622 111.4347 108.7261 108.0835 109.0486 111.4374 111.1897 109.4002 108.7621 107.9106 108.0247 123.1474 110.5372 126.3044 104.7483 110.2554 110.0812 111.211 111.232 109.2493 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 13 13 13 10 10 10 1 3 6 1 3 5 4 4 4 4 4 4 17 17 16 16 16 1 1 1 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 2 2 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 4 4 4 9 9 9 10 10 10 13 13 13 5 5 5 6 6 6 11 11 11 12 12 12 16 16 17 17 17 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 3 5 6 10 18 19 9 20 21 16 26 27 11 11 11 12 12 12 14 22 23 15 24 25 8 13 34 35 36 2 20 21 2 20 21 2 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 8 7 8 7 -161.5996 69.8295 -32.1094 -76.987 161.2911 46.2814 -83.276 39.4943 155.842 -92.6453 27.6085 146.9099 163.4161 35.1529 -90.9199 -105.6441 25.1637 153.0371 81.7887 -158.4195 -43.0097 79.9972 -159.604 -43.7339 -2.7948 176.0639 -178.4368 61.8317 -58.7698 176.7026 56.2862 -66.5272 -66.5199 173.0637 50.2503 56.5545 -63.862 173.3247 173.5754 54.1636 -67.1485 59.5161 -59.8958 178.7921 -63.9652 176.623 55.3109 -66.8225 54.699 173.932 178.1799 -60.2986 58.9345 55.5296 177.0511 -63.7159 -89.106 89.7082 151.8244 -29.3613 28.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 299.2626609999999 AuxInfo=1/0/N:14,15,17,11,12,10,9,13,16,8,7,5,6,4,3,2,1/E:(1,2)(4,5)(12,13)/CRV:9.3,10.1,14.4,15.1/rA:36SSS1P4OOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.390168 0.000000 3.459712 6.818969 0.000000 2.080055 4.918763 1.905397 0.000000 2.792358 4.469393 3.036071 1.650684 0.000000 2.839754 4.234689 3.070620 1.661395 2.576638 0.000000 6.923340 3.237972 8.214518 6.544521 5.885195 5.470605 0.000000 5.734543 3.419568 6.412130 4.897099 3.994138 4.141060 2.263650 0.000000 1.842128 2.710371 4.843088 3.072783 3.362444 2.879496 5.506511 4.823923 0.000000 2.771554 1.817446 5.411248 3.529421 3.068222 3.406841 4.607688 3.861451 1.507536 0.000000 4.204704 5.469227 3.393568 2.690769 1.456495 3.472461 6.207592 4.036919 4.771501 4.301386 0.000000 4.215569 5.277078 3.373348 2.691621 3.561179 1.455615 5.775692 4.449314 4.276149 4.738384 3.981912 0.000000 4.785835 1.809076 6.385542 4.623298 4.359639 3.462455 2.332175 2.443616 3.327443 2.826014 5.117544 4.079343 0.000000 5.059946 5.481786 4.048103 3.336404 2.452952 3.421379 5.449956 3.231739 5.257340 4.755810 1.513820 3.462419 4.672380 0.000000 4.679185 6.363397 3.513876 3.401812 4.685431 2.442531 7.060569 5.925749 4.964653 5.771805 5.185488 1.514660 5.240546 4.821864 0.000000 5.702610 2.645283 6.853949 5.190822 4.530867 4.193237 1.375582 1.209275 4.460101 3.587407 4.894115 4.591188 1.493065 4.205234 5.951913 0.000000 8.039441 4.455136 9.066541 7.491202 6.618179 6.543334 1.453213 2.691183 6.745038 5.690094 6.662978 6.736861 3.694336 5.794478 8.097569 2.410797 0.000000 2.380282 3.087173 5.673497 4.027763 4.380924 3.881597 6.141460 5.747390 1.110953 2.182647 5.812041 5.236845 4.021296 6.360278 5.750464 5.250398 7.424156 0.000000 2.443709 2.798146 4.843368 3.136171 3.698528 2.370759 5.168230 4.636048 1.112158 2.195666 5.004499 3.590655 2.850326 5.203862 4.196230 4.152785 6.493012 1.778322 0.000000 2.889837 2.432848 4.844867 3.007848 2.144623 3.058462 4.492653 3.223874 2.209854 1.117674 3.239376 4.299260 2.920048 3.711128 5.498701 3.298194 5.404893 3.119989 2.729181 0.000000 3.141717 2.390827 6.006234 4.216169 3.582663 4.394968 5.280589 4.599408 2.185952 1.110495 4.771556 5.766576 3.775467 5.440241 6.770164 4.384375 6.244437 2.456062 3.112157 1.766727 0.000000 4.637601 5.481413 4.337675 3.516482 1.977369 4.325250 6.235997 4.096621 5.083199 4.332172 1.111259 4.972392 5.388984 2.186206 6.229821 5.008433 6.550638 6.055947 5.486092 3.246468 4.582633 0.000000 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4.010392 5.056524 7.219801 6.135386 5.524906 1.794904 0.000000 5.127595 7.087981 4.743968 4.473778 5.965405 3.458374 8.489899 7.584297 5.235629 6.440121 6.755393 2.166360 6.352308 6.594937 1.106257 7.415367 9.703125 5.628087 4.348294 6.436699 7.350026 7.760646 6.800466 2.522788 2.547445 5.351903 6.475581 7.497289 6.770143 5.715084 1.787024 1.788517 0.000000 9.205391 5.256716 10.600654 8.783379 7.706819 7.911830 2.058436 3.804166 7.711103 6.570164 7.815748 8.877897 4.445448 7.068507 9.746242 3.314554 1.098639 8.258852 7.517895 6.267146 7.024682 7.622654 8.901888 8.335221 9.595913 5.333628 4.408617 7.381160 5.974699 7.543400 10.412006 9.237458 10.456433 0.000000 8.571532 5.360994 9.384562 7.743938 6.617800 6.892729 2.133057 2.730348 7.326582 6.250435 6.471992 7.831745 4.148509 5.542499 8.907673 2.743261 1.103008 8.076102 7.047546 5.678410 6.835171 6.343156 7.512077 7.277061 8.403386 4.735043 4.368188 5.731190 4.488489 6.020825 9.575608 8.583869 9.597364 1.816730 0.000000 8.149860 4.654909 9.493914 7.707178 6.409586 7.149479 2.130708 2.720857 6.872699 5.558889 6.447210 8.316956 4.089998 5.909795 9.269092 2.718382 1.102799 7.523415 6.858358 5.094643 5.886069 6.088798 7.539474 7.959731 8.941836 4.857391 4.499899 6.199000 4.850018 6.581739 9.786915 8.864473 10.099398 1.816784 1.798564 0.000000 0.4258154 0.1805323 0.1590068 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 57701 LenC2= 10531 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.54D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2189.03208342579 -2189.02127929186 0.010804133923 -2189.36134518312 -0.340065891256 -2189.12105895349 0.240286229631 -2189.47175739098 -0.350698437496 -2189.49039560047 -0.018638209482 -2189.49279388140 -0.002398280934 -2189.49311800187 -0.000324120474 -2189.49313112480 -0.000013122930 -2189.49347473334 -0.000343608534 -2189.49347480322 -0.000000069881 -2189.49347508594 -0.000000282717 -2189.49347526263 -0.000000176698 -2189.49347529894 -0.000000036302 -2189.49347530298 -0.000000004044 -2189.49347530324 -0.000000000266 -2189.49347530326 -0.000000000020 -2189.49347530324 0.000000000020 -2189.49347530 18 2.183845585450e+03 -9.151818117046e+03 2.792477988692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06710331e+00 -2.22791834e-01 1.30608369e+00 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 16 16 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016861222 -0.015244701 -0.058371667 0.035648140 -0.004102729 -0.030568456 -0.079524083 0.009671338 0.020807958 0.026013862 -0.006894314 -0.015178116 0.016244679 0.029348475 -0.002004910 0.018818263 -0.017896937 0.013860776 0.009452146 -0.015411303 -0.005368898 -0.036922760 0.055027275 0.017828092 0.005964498 -0.019261426 -0.001282138 -0.007757600 0.025665788 0.000424795 0.009224979 0.022495126 -0.001473393 0.012901973 -0.010216848 0.013576223 -0.019682887 -0.020996251 0.023249185 0.011098179 -0.001063769 0.007797819 -0.011926769 -0.006443599 0.002785019 0.025201282 -0.048295141 -0.004605031 0.006626984 -0.001830331 0.001499358 -0.001049607 0.003567094 0.002301618 -0.001749386 0.007492423 -0.003526845 0.000548467 -0.010241501 -0.004647106 0.000300888 -0.004750141 0.002174332 -0.004450957 0.000704008 0.008070896 -0.000686640 -0.000788315 -0.000727239 -0.005676186 0.000171807 0.005684886 -0.000901966 -0.005493730 -0.000840434 0.006855143 0.004948677 -0.004446855 0.000168152 0.008491970 -0.000907570 -0.001700457 0.005730701 0.002621601 -0.003243698 0.002263434 -0.001457053 -0.005004678 0.000692042 0.001041471 0.000091913 0.002524541 -0.000802426 0.004135453 -0.001854125 -0.001923660 0.001698003 -0.002350791 0.006221611 0.004417071 0.004028898 0.003352672 -0.000951391 0.003688976 0.004670330 0.002680214 0.006623377 0.000163156 0.079524083 0.016347923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2189.55103386157 -2189.55104854931 -0.000014687741 -2189.55104818588 0.000000363440 -2189.55104868470 -0.000000498829 -2189.55104869937 -0.000000014666 -2189.55104870568 -0.000000006310 -2189.55104870603 -0.000000000347 -2189.55104870614 -0.000000000110 -2189.55104870614 -0.000000000002 -2189.55104871 9 2.182072882633e+03 -8.955669469988e+03 2.695747395889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74114 1.22719 0.97956 1.00717 1.08951 0.88430 1.79505 1.80513 1.79234 0.21170 0.21022 0.21269 0.65196 0.77934 0.60495 0.53669 0.81260 0.59606 0.74108 1.22729 0.97846 1.00784 1.08059 0.87118 1.79699 1.80865 1.78829 0.21156 0.20959 0.21313 0.67518 0.82652 0.56141 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0.79613 0.23659 0.18928 0.12316 1.17421 0.81437 0.72582 0.69049 0.94342 0.92039 0.86053 0.22587 0.19790 0.11412 1.17423 0.81441 0.72825 0.67139 0.92666 0.87823 0.91284 0.20746 0.13510 0.19522 1.17468 0.81401 0.81250 0.20432 0.79099 0.89489 0.73987 0.03974 0.03531 0.13914 1.17437 0.81435 0.75232 0.67169 0.88869 0.79543 0.94499 0.16978 0.10464 0.18528 0.50641 0.20791 0.50573 0.19742 0.50159 0.15746 0.50780 0.22268 0.51390 0.25196 0.51061 0.26284 0.51444 0.25540 0.50923 0.25243 0.50190 0.20094 0.50533 0.21320 0.50644 0.28654 0.50386 0.20669 0.50986 0.26694 0.50735 0.24634 0.50890 0.27135 0.50637 0.27277 0.51293 0.25075 0.50966 0.24940 0.50939 0.24442 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 33 34 35 36 S S S P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.062407 0.180654 -0.245917 0.580245 -0.463839 -0.468103 -0.254767 -0.249097 -0.623482 -0.621713 -0.238674 -0.262412 -0.768232 -0.667128 -0.643808 0.354539 -0.501541 0.285677 0.296846 0.340951 0.269524 0.234143 0.226549 0.230161 0.238342 0.297160 0.281471 0.207017 0.289446 0.223194 0.246314 0.219749 0.220862 0.236325 0.240942 0.246194 0.00000 1.06228703e+00 -4.97991624e-01 1.14746237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7001 -1.2658 2.9166 4.1712 -139.6585 -124.2505 -130.4866 9.8971 -0.8361 0.2151 -8.1933 7.2147 0.9786 9.8971 -0.8361 0.2151 271.4866 32.5216 135.6815 31.2380 23.5966 109.0763 60.2782 2.5264 58.0063 6.0159 -6073.9379 -1672.1306 -1781.3354 234.0943 -144.5297 -37.8107 -268.1018 -308.5708 -236.9082 -1277.5179 -1327.2787 -585.3288 -76.7390 -108.9098 21.8648 0 -2189.5510487 7.893E-9 1.385E-5 -6.0914874,5.3639567,0.7275307,7.3582285,-0.6216408,0.1598926 C01 [X(C9H19O4P1S3)] 1.062287 -0.4979916 1.1474624 @ -0.000002832 -0.000013182 -0.000005793 0.000002057 0.000004161 0.000020754 -0.000000761 -0.000007094 -0.000004553 0.000004647 -0.000012957 0.000027203 -0.000005908 0.000008100 -0.000017668 -0.000007439 0.000008579 0.000004359 -0.000025648 0.000027239 -0.000038697 0.000028987 -0.000055406 -0.000007041 0.000015274 -0.000003625 0.000001437 -0.000020158 -0.000003026 -0.000004972 -0.000001663 -0.000019826 0.000010124 -0.000006307 -0.000009132 -0.000015404 0.000010184 0.000009995 0.000011063 -0.000011254 0.000006330 -0.000025316 -0.000039024 0.000019443 0.000020154 0.000001621 0.000046229 0.000007183 -0.000000455 0.000011128 0.000020198 -0.000006067 -0.000006992 -0.000002022 0.000010166 -0.000009213 0.000002044 -0.000002801 0.000005507 0.000000266 0.000009260 -0.000008489 0.000000091 -0.000001811 -0.000000374 -0.000011046 -0.000000855 -0.000002992 -0.000002862 -0.000000905 -0.000005269 0.000020737 0.000010052 0.000008939 0.000006871 -0.000005887 -0.000003184 0.000000625 -0.000001720 -0.000003989 -0.000001058 -0.000002157 0.000003882 -0.000002549 -0.000001737 0.000006748 0.000002670 -0.000001866 0.000005034 -0.000000975 0.000019445 -0.000013870 0.000005118 0.000015653 -0.000006466 0.000005023 0.000025481 -0.000006792 0.000008113 -0.000004080 0.000007997 -0.000004959 -0.000005382 0.000013349 -0.000015833 0.000003890 -0.000000783 -0.000013285 299.2626609999999 AuxInfo=1/0/N:17,9,10,13,16,8,7,1,2;14,15,11,12,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.1,8.1;8.1/rA:36S1SS1POOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000198446 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H19O4PS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.2626609999999 0 1 AuxInfo=1/0/N:17,9,10,13,16,8,7,1,2;14,15,11,12,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.1,8.1;8.1/rA:36S1SS1POOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13508.inp" -scrdir="/scratch/" chk=000198446-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198446 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 32 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 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 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 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| 0.000379 0.000084 0.067203 0.028741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1888.2980865143 240 532 240 84 84 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 36 36 36 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 0 0 0 0 299.2626609999999 AuxInfo=1/0/N:17,9,10,13,16,8,7,1,2;14,15,11,12,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.1,8.1;8.1/rA:36S1SS1POOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596965 0.000000 3.727739 7.322869 0.000000 2.280395 5.255774 2.068772 0.000000 3.061711 4.769247 3.267964 1.731183 0.000000 3.196449 4.726487 3.245969 1.760023 2.662305 0.000000 7.264167 3.447203 8.786316 6.902742 6.008880 5.964334 0.000000 5.898931 3.558145 6.847753 5.100748 3.943908 4.486677 2.330666 0.000000 1.914416 2.813209 5.100735 3.192666 3.504783 3.158689 5.734321 4.854360 0.000000 2.880531 1.902467 5.745352 3.716435 3.259449 3.748121 4.722627 3.806715 1.529815 0.000000 4.509269 5.859416 3.611335 2.793384 1.501194 3.519902 6.357183 4.070404 4.964579 4.565940 0.000000 4.160782 5.878584 3.484016 2.801059 4.029327 1.494365 6.948289 5.679535 4.238086 5.082149 4.677184 0.000000 5.134676 1.908575 6.958220 4.989489 4.533089 3.959456 2.390237 2.471183 3.522067 2.903515 5.325751 4.952295 0.000000 5.409105 5.942888 4.340480 3.499598 2.514938 3.473561 5.700175 3.472027 5.480681 5.061742 1.528545 4.432968 4.936378 0.000000 4.063469 6.139782 4.080336 3.487652 4.966876 2.515139 7.740108 6.734310 4.170071 5.370129 5.878510 1.531051 5.526962 5.843695 0.000000 5.997442 2.809772 7.399500 5.517364 4.632619 4.652910 1.394871 1.254236 4.611780 3.639249 5.048060 5.741726 1.512414 4.478085 6.597796 0.000000 8.317965 4.681598 9.569782 7.784987 6.656566 6.986241 1.483375 2.739899 6.935188 5.773832 6.721877 8.012956 3.764152 5.989984 8.954127 2.437529 0.000000 2.424902 3.079208 5.913803 4.143393 4.558576 4.111848 6.318305 5.740260 1.103598 2.198656 6.035925 5.003798 4.134699 6.583869 4.633958 5.343924 7.579847 0.000000 2.463419 2.982307 4.960910 3.085675 3.636397 2.477822 5.473636 4.677143 1.101182 2.193657 4.987766 3.381004 3.114659 5.230999 3.319281 4.345496 6.753939 1.796216 0.000000 3.068741 2.480045 5.228261 3.216201 2.366512 3.325304 4.461877 3.053299 2.197632 1.101642 3.540320 4.780112 2.851997 4.016386 5.369349 3.218251 5.351692 3.120838 2.593630 0.000000 3.157533 2.439719 6.265586 4.347603 3.757422 4.697230 5.346222 4.478670 2.196422 1.102093 5.031411 6.047300 3.820336 5.738125 6.264401 4.384585 6.266832 2.515908 3.115947 1.791840 0.000000 4.956998 5.923707 4.510228 3.623846 2.041069 4.432281 6.338771 4.042927 5.334064 4.660051 1.102186 5.691601 5.586312 2.190395 6.837628 5.116089 6.532604 6.360867 5.529843 3.613859 4.928730 0.000000 4.749591 6.806764 3.012784 2.889259 2.127200 3.895688 7.437735 5.158929 5.563140 5.375809 1.107349 4.831957 6.304922 2.204147 5.994171 6.116875 7.807044 6.600037 5.585536 4.426975 5.794198 1.803119 0.000000 5.015183 5.888419 4.440497 3.649016 4.568531 2.043524 6.475602 5.415993 4.741653 5.419997 5.064203 1.102919 4.660552 4.490992 2.194660 5.386529 7.527304 5.506988 3.766074 5.088052 6.464281 6.053214 5.348821 0.000000 4.606539 6.799465 2.893925 2.897796 4.176367 2.127199 7.733000 6.247565 5.042487 5.837370 4.566158 1.107044 5.863138 4.353927 2.190634 6.488620 8.681863 5.847819 4.309029 5.411805 6.738057 5.646950 4.481487 1.803442 0.000000 4.437513 2.482947 5.955314 4.044269 3.819726 2.877162 3.289530 2.684205 3.036835 2.771756 4.661047 3.859476 1.100770 4.278342 4.506952 2.155076 4.552859 3.816207 2.417031 2.578366 3.835270 5.107281 5.550964 3.621656 4.764777 0.000000 5.903679 2.452031 7.746880 5.829545 5.549752 4.600181 2.482321 3.310978 4.186620 3.782780 6.332056 5.345643 1.099115 5.821550 5.776524 2.168931 3.954834 4.616394 3.642323 3.894054 4.671585 6.645025 7.284357 4.900336 6.327207 1.814358 0.000000 6.434377 6.885936 5.023721 4.486087 3.458249 4.528120 6.263701 4.059868 6.565014 6.065565 2.161106 5.359605 5.832098 1.107034 6.816281 5.169668 6.315766 7.667000 6.335501 4.991314 6.676071 2.518084 2.561280 5.354013 5.149008 5.259341 6.687661 0.000000 5.477068 5.150600 5.102066 3.864270 2.732481 3.541730 4.609687 2.388363 5.171458 4.554013 2.173619 4.624511 4.044983 1.102471 5.980040 3.422538 4.896823 6.251563 4.907617 3.518100 5.272232 2.537152 3.111703 4.527364 4.793759 3.545044 4.926758 1.795722 0.000000 5.365742 6.203780 3.894037 3.259792 2.850617 2.926115 6.054154 4.013190 5.484318 5.348565 2.188376 3.587825 5.042067 1.104105 5.071495 4.820857 6.504132 6.572538 5.050452 4.407091 6.148844 3.111869 2.540870 3.596286 3.407198 4.219567 5.810700 1.789796 1.796950 0.000000 3.539201 6.452373 3.561535 3.230012 4.881011 2.850219 8.382992 7.224320 4.098803 5.410306 5.875475 2.190450 6.108497 6.110636 1.103879 7.172492 9.578792 4.490426 3.486646 5.452119 6.168822 6.803325 5.860308 3.115180 2.525228 5.097901 6.473813 7.084925 6.357613 5.415000 0.000000 3.983133 5.424803 4.876428 3.871299 5.173391 2.753153 7.209613 6.485184 3.644064 4.887888 6.236471 2.187528 4.925613 6.188465 1.104125 6.159267 8.518903 3.955950 2.711167 5.069490 5.796541 7.105079 6.517768 2.557465 3.111568 4.010392 5.056525 7.219801 6.135385 5.524906 1.794904 0.000000 5.127595 7.087980 4.743968 4.473778 5.965405 3.458373 8.489899 7.584297 5.235628 6.440120 6.755393 2.166360 6.352308 6.594937 1.106256 7.415367 9.703125 5.628087 4.348294 6.436699 7.350026 7.760645 6.800465 2.522788 2.547445 5.351902 6.475580 7.497288 6.770142 5.715083 1.787023 1.788516 0.000000 9.205391 5.256717 10.600654 8.783378 7.706819 7.911830 2.058436 3.804167 7.711103 6.570165 7.815748 8.877897 4.445448 7.068507 9.746242 3.314554 1.098639 8.258853 7.517895 6.267147 7.024683 7.622654 8.901888 8.335221 9.595913 5.333629 4.408617 7.381160 5.974699 7.543399 10.412006 9.237459 10.456433 0.000000 8.571533 5.360994 9.384563 7.743938 6.617801 6.892730 2.133057 2.730348 7.326582 6.250436 6.471992 7.831745 4.148509 5.542499 8.907673 2.743262 1.103008 8.076103 7.047547 5.678411 6.835172 6.343157 7.512077 7.277061 8.403386 4.735044 4.368188 5.731190 4.488490 6.020825 9.575609 8.583869 9.597364 1.816730 0.000000 8.149860 4.654909 9.493915 7.707178 6.409586 7.149479 2.130708 2.720857 6.872699 5.558889 6.447210 8.316957 4.089998 5.909796 9.269093 2.718382 1.102799 7.523415 6.858357 5.094644 5.886069 6.088798 7.539474 7.959731 8.941836 4.857391 4.499899 6.199000 4.850018 6.581739 9.786915 8.864473 10.099398 1.816784 1.798565 0.000000 C9H19O4PS3 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 0 0 0 0 299.2626609999999 AuxInfo=1/0/N:17,9,10,13,16,8,7,1,2;14,15,11,12,5,6,4,3/E:;(1,2)(3,4)(5,6)/CRV:5.3,6.1,8.1;8.1/rA:36S1SS1POOOO1CCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;;;s1;s2s9;s5;s6;s2;s11;s12;s7s8s13;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4258153 0.1805323 0.1590068 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= 12246 NPrTT= 57701 LenC2= 10531 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.54D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2189.06071010738 -2188.37343506696 0.687275040421 -2189.17076426300 -0.797329196038 -2189.30411425316 -0.133349990163 -2189.46421865069 -0.160104397533 -2189.54097649289 -0.076757842197 -2189.54973618782 -0.008759694927 -2189.55099812249 -0.001261934674 -2189.55103247223 -0.000034349742 -2189.55106034056 -0.000027868325 -2189.55106367247 -0.000003331915 -2189.55095099658 0.000112675892 -2189.55094826399 0.000002732592 -2189.55095192149 -0.000003657504 -2189.55095189907 0.000000022425 -2189.55095197660 -0.000000077538 -2189.55095198988 -0.000000013280 -2189.55095199044 -0.000000000560 -2189.55095199052 -0.000000000079 -2189.55095199052 -0.000000000002 -2189.55095199 20 2.182073302702e+03 -8.955670561330e+03 2.695748220123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207020. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.21D+02 6.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.51D+02 2.96D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+00 1.38D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.99D-04 2.42D-03. 72 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 5.40D-08 1.98D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.10D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 6.94D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.910 -14.163 195.111 5.341 6.846 155.826 449.601 -77.047 375.619 22.641 33.477 284.753 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2684.300S Fri Nov 3 15:29:17 2017 -88.10478 -88.09236 -88.06823 -76.49528 -18.81582 -18.80258 -18.79811 -18.76909 -10.03867 -9.96463 -9.95609 -9.95540 -9.94454 -9.94424 -9.93195 -9.89982 -9.88187 -7.70483 -7.69253 -7.66871 -6.46559 -5.72857 -5.72371 -5.71615 -5.71369 -5.71130 -5.70128 -5.69510 -5.68131 -5.68124 -4.68220 -4.68178 -4.68096 -1.01619 -0.95973 -0.93796 -0.92983 -0.75904 -0.73022 -0.70886 -0.68834 -0.67781 -0.66917 -0.64354 -0.59979 -0.58384 -0.56554 -0.54470 -0.51299 -0.50473 -0.46043 -0.45526 -0.44531 -0.43310 -0.43051 -0.42711 -0.41902 -0.41321 -0.39430 -0.38918 -0.38685 -0.37631 -0.37328 -0.37172 -0.36275 -0.35122 -0.34392 -0.34054 -0.33665 -0.33206 -0.32021 -0.31256 -0.30620 -0.29558 -0.28529 -0.27620 -0.26528 -0.25895 -0.25441 -0.24009 -0.22693 -0.21849 -0.21504 -0.20139 -0.10654 -0.07086 -0.03876 -0.03142 -0.02050 0.00269 0.01774 0.02908 0.04038 0.07244 0.07861 0.08694 0.09142 0.09407 0.10614 0.11067 0.11501 0.12241 0.12485 0.13683 0.14548 0.15564 0.15786 0.16192 0.16702 0.17079 0.17277 0.18082 0.18258 0.18706 0.19228 0.19717 0.19875 0.21223 0.21920 0.22510 0.23055 0.24152 0.24623 0.25795 0.26097 0.26612 0.27593 0.28262 0.29140 0.29617 0.30297 0.30970 0.31330 0.32399 0.32734 0.33084 0.33390 0.34297 0.35931 0.36526 0.39628 0.40572 0.41965 0.42923 0.43292 0.44224 0.45955 0.47109 0.49070 0.49533 0.50948 0.53688 0.55130 0.57648 0.59238 0.59924 0.61141 0.61537 0.63527 0.63996 0.65935 0.67741 0.69331 0.71940 0.72614 0.75459 0.76703 0.79040 0.80286 0.81019 0.82219 0.83063 0.83286 0.86422 0.87152 0.87820 0.89936 0.91025 0.93029 0.97353 0.98032 0.99408 1.00112 1.01969 1.03283 1.03764 1.05232 1.06053 1.07309 1.07605 1.08447 1.09478 1.09908 1.10102 1.12367 1.20067 1.21043 1.23283 1.23984 1.26160 1.26903 1.32866 1.35564 1.52137 1.61932 1.66021 1.67570 4.60818 4.66484 4.72075 5.12011 5.12177 5.13919 5.14181 5.14373 5.15467 5.18557 5.21474 5.24062 6.24555 7.29005 7.32171 7.46021 22.36638 22.45964 22.48426 22.49427 22.49580 22.58714 22.60411 22.63239 22.63539 41.42554 41.48081 41.48681 41.52632 166.60581 191.48193 191.54386 191.70437 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 33 34 35 36 S S S P O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.062467 0.180709 -0.245952 0.580523 -0.463847 -0.468109 -0.254757 -0.249125 -0.623752 -0.621494 -0.238893 -0.262701 -0.768304 -0.667069 -0.643615 0.354579 -0.501565 0.285710 0.296900 0.340872 0.269501 0.234180 0.226551 0.230193 0.238387 0.297172 0.281484 0.207025 0.289439 0.223184 0.246284 0.219714 0.220836 0.236333 0.240937 0.246202 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 S S S P O O O O C C C C C C C C C 0.062467 0.180709 -0.245952 0.580523 -0.463847 -0.468109 -0.254757 -0.249125 -0.041142 -0.011121 0.221838 0.205879 -0.189648 0.052579 0.043219 0.354579 0.221908 0.00000 1.17099464e+00 2.77897075e-01 1.11545638e+00 2.40910213e+02 -1.41625338e+01 1.95110555e+02 5.34096076e+00 6.84583701e+00 1.55825756e+02 -11.4369 -7.4273 -0.0025 0.0020 0.0027 1.4053 12.8338 22.7711 27.9320 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3304 21.6437 27.8334 31.6290 36.8493 43.0262 52.1184 75.6910 82.8481 86.2908 98.3838 118.2625 120.0624 134.7094 161.8743 176.7258 191.3184 206.0339 215.3567 220.5148 233.7184 245.6251 251.9148 272.6582 293.5676 326.3824 347.7488 386.6867 394.8584 423.7508 439.4948 530.7063 555.8229 618.2365 623.1487 647.1885 663.4284 671.6543 732.9563 740.4971 781.2408 794.0931 805.8676 841.3300 850.7804 893.8214 958.1780 978.6889 1004.3967 1013.7533 1047.3955 1088.9484 1096.0530 1109.7347 1112.6443 1138.3664 1140.3477 1142.6157 1150.2805 1219.4359 1239.7742 1247.7116 1269.7364 1270.4428 1282.8632 1284.2258 1346.2242 1351.9558 1393.3441 1398.1800 1420.7398 1426.7204 1432.2633 1453.2755 1456.0910 1458.2527 1459.4542 1463.1229 1464.1514 1464.3080 1476.8068 1491.6337 1631.6675 2984.9528 2987.1221 3000.3281 3001.1617 3005.7109 3035.7334 3043.7304 3056.6392 3074.5332 3074.8558 3082.2547 3089.9676 3103.8387 3106.8038 3108.1861 3113.1434 3129.7270 3143.8104 3152.1812 5.0433 4.3803 4.2054 5.0874 5.1110 3.9751 3.1815 3.6303 4.0231 4.1919 1.2128 3.2205 5.2430 4.2867 2.3471 3.5195 4.4663 2.7649 5.3383 4.9872 1.2924 1.5874 3.4298 3.6626 4.7924 6.9599 3.7646 5.2116 2.5295 3.6554 4.5433 10.9916 7.1548 8.4813 8.0535 5.4736 9.2242 4.7293 6.6781 1.2348 4.0301 1.1208 1.1348 4.0790 3.5643 1.8109 1.8542 4.5723 2.6234 2.9615 4.7730 2.1698 2.1961 1.4959 1.2717 1.3932 1.2747 1.4886 1.4340 1.1474 1.3304 1.7259 1.1217 1.1121 1.1730 1.1341 1.2093 1.2056 1.2267 1.2166 1.1471 1.1348 1.0971 1.0500 1.0823 1.0697 1.0683 1.0508 1.0460 1.0472 1.0554 1.0535 9.1050 1.0368 1.0360 1.0621 1.0633 1.0296 1.0600 1.0576 1.0576 1.0994 1.1020 1.0975 1.0991 1.1033 1.1054 1.1046 1.1030 1.1078 1.1089 1.1048 0.0005 0.0012 0.0019 0.0030 0.0041 0.0043 0.0051 0.0123 0.0163 0.0184 0.0069 0.0265 0.0445 0.0458 0.0362 0.0648 0.0963 0.0692 0.1459 0.1429 0.0416 0.0564 0.1282 0.1604 0.2433 0.4368 0.2682 0.4591 0.2324 0.3867 0.5170 1.8240 1.3023 1.9100 1.8425 1.3508 2.3920 1.2570 2.1138 0.3989 1.4492 0.4164 0.4342 1.7011 1.5201 0.8524 1.0030 2.5803 1.5593 1.7932 3.0851 1.5160 1.5544 1.0854 0.9276 1.0637 0.9767 1.1451 1.1179 1.0053 1.2048 1.5831 1.0655 1.0576 1.1374 1.1020 1.2912 1.2983 1.4032 1.4012 1.3642 1.3609 1.3260 1.3066 1.3520 1.3403 1.3406 1.3253 1.3212 1.3230 1.3561 1.3811 14.2821 5.4427 5.4466 5.6334 5.6427 5.4803 5.7555 5.7725 5.8217 6.1230 6.1385 6.1433 6.1828 6.2625 6.2864 6.2875 6.2985 6.3933 6.4576 6.4676 0.0854 0.9723 1.4775 0.1798 0.8398 0.5728 1.7744 0.4871 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