Gaussian 09 GINC-KIMIK2068 CBGUSER 000185191 EM64L-G09RevD.01 10-Oct-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 268.27059999999983 0 1 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25243.inp" -scrdir="/scratch/" chk=000185191.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 000185191 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 32 32 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 16 16 16 17 17 17 18 2 13 18 14 15 12 14 17 10 15 27 8 9 19 20 11 21 22 15 23 24 13 14 16 25 26 13 18 28 29 30 31 32 33 34 2.1157 1.7117 1.7402 1.1998 1.2076 1.4146 1.441 1.4697 1.4022 1.4312 1.0203 1.5323 1.5352 1.1091 1.1103 1.5356 1.1069 1.1072 1.5126 1.1089 1.1115 1.3547 1.5337 1.5267 1.108 1.1082 1.4932 1.3425 1.096 1.0958 1.0962 1.1087 1.1035 1.1039 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 12 12 14 10 10 15 8 8 8 9 9 19 7 7 7 11 11 21 7 7 7 15 15 23 6 6 13 8 8 8 16 16 25 5 5 13 1 1 10 3 3 5 4 4 6 11 11 11 28 28 29 5 5 5 31 31 32 2 2 12 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 13 18 14 17 17 15 27 27 9 19 20 19 20 20 11 21 22 21 22 22 15 23 24 23 24 24 13 14 14 16 25 26 25 26 26 13 18 18 10 12 12 5 10 10 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 94.6758 96.6071 110.9433 124.3508 124.6728 122.8285 115.8787 120.7915 111.3784 110.494 110.4722 109.698 109.5446 105.0633 111.1389 110.2355 110.1682 109.6801 109.6434 105.8374 110.435 109.8282 109.7929 110.9512 109.6706 106.0693 129.262 122.3255 108.3542 111.6714 109.909 109.8692 109.744 109.7307 105.7455 106.0568 134.0284 119.9079 135.7255 114.1322 110.1422 123.466 131.9157 104.4882 120.7192 126.5595 112.7198 111.6842 111.7109 111.0967 107.4452 107.3215 107.3458 109.3239 110.8866 111.0653 108.2365 108.1444 109.0995 114.6634 118.2332 127.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 2 2 1 1 14 14 17 17 12 12 17 17 12 12 12 14 14 14 15 15 27 27 10 10 27 27 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 23 23 24 24 6 6 14 14 6 6 13 13 8 8 8 25 25 25 26 26 26 5 5 18 18 5 5 13 13 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 13 13 18 18 12 12 12 12 14 14 14 14 17 17 17 17 17 17 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 18 10 12 12 34 13 18 13 18 3 10 3 10 31 32 33 31 32 33 13 14 13 14 4 9 4 9 11 21 22 11 21 22 11 21 22 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 4 6 4 6 4 6 1 12 1 12 3 5 3 5 28 29 30 28 29 30 28 29 30 1 10 1 10 2 34 2 34 1.0206 179.1432 -0.9595 -0.9576 179.1199 -0.4539 178.5466 177.5357 -3.4638 -175.2668 1.0275 6.7514 -176.9543 179.5767 60.3177 -61.168 -2.7065 -121.9655 116.5489 132.2117 -50.8996 -39.7132 137.1755 -6.3076 174.1031 165.2322 -14.3572 179.9996 58.1732 -58.2665 57.8087 -64.0176 179.5426 -58.0204 -179.8467 63.7135 178.9064 -58.4111 57.8513 -58.4442 64.2382 -179.4993 56.391 179.0734 -64.6641 179.9946 -57.9638 57.9976 -57.8561 64.1854 -179.8531 57.9553 179.9968 -64.0418 -2.6932 176.8672 -124.7168 54.8437 118.4345 -62.005 -1.8351 178.2647 -179.0653 1.0345 -2.8848 -178.7296 174.5776 -1.2673 -60.1762 60.1937 -179.9668 177.6873 -61.9427 57.8967 61.9005 -177.7295 -57.8901 179.6744 -0.402 0.5034 -179.573 -178.4344 1.48 0.4575 -179.628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8862 LenP2D= 27417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.05D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00272 0.00315 0.00339 0.00412 0.00769 0.00922 0.00941 0.01258 0.01356 0.01409 0.01545 0.01669 0.01815 0.02000 0.02131 0.02413 0.03458 0.03481 0.03521 0.03797 0.04361 0.04774 0.04789 0.04818 0.05301 0.05395 0.05499 0.05557 0.07190 0.07735 0.08320 0.08388 0.08413 0.09412 0.12029 0.12239 0.12267 0.12825 0.13306 0.14705 0.15856 0.15997 0.16006 0.16013 0.16036 0.16064 0.16245 0.19835 0.21848 0.21928 0.22026 0.22243 0.22999 0.24116 0.24919 0.25009 0.25103 0.25149 0.25443 0.25506 0.25819 0.28707 0.28931 0.29205 0.29398 0.29899 0.30556 0.31385 0.31873 0.31979 0.32446 0.32671 0.32717 0.32781 0.32790 0.32806 0.32827 0.32920 0.32943 0.33262 0.33329 0.34125 0.34142 0.34369 0.35705 0.36050 0.37926 0.41435 0.42590 0.44315 0.45321 0.52108 0.56845 0.93721 1.03030 RFO step: Lambda=-5.17441180D-08. 1 2 3 0.00290276 0.00000358 0.00000000 0.00000198 0.00000036 0.00000036 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4.39778 3.38076 3.41480 2.37842 2.38195 2.64042 2.71361 2.76102 2.67449 2.65822 1.93293 2.91774 2.91779 2.09476 2.08986 2.92107 2.09918 2.09861 2.89396 2.09531 2.09713 2.60564 2.82752 2.91757 2.09617 2.09542 2.77910 2.59161 2.09088 2.09122 2.08918 2.08351 2.08975 2.08914 2.06339 1.60847 1.61030 1.91692 2.20968 2.15652 2.12504 2.07939 2.06452 1.96527 1.91497 1.92491 1.91094 1.88888 1.85549 1.97149 1.91730 1.90805 1.90415 1.90478 1.85437 1.96525 1.93072 1.90354 1.93426 1.86608 1.85952 2.26056 2.14452 1.87808 1.97174 1.90602 1.90353 1.91234 1.91276 1.85369 1.87186 2.31031 2.10101 2.33451 2.04034 1.90817 2.17567 2.25768 1.84955 2.12554 2.15942 1.99819 1.93713 1.93812 1.94551 1.87829 1.88099 1.88100 1.87023 1.94301 1.94076 1.90068 1.89937 1.90862 2.06407 2.01198 2.20710 0.02647 3.13502 -0.02813 -0.02429 3.11006 -0.01473 3.13015 3.13877 0.00047 -3.09941 0.01868 0.03072 -3.13438 3.12902 1.05248 -1.08049 0.00087 -2.07567 2.07455 1.92993 -1.20397 -1.39532 1.75396 -0.17562 2.95624 -3.13506 -0.00320 3.13932 1.00902 -1.01942 1.00627 -1.12404 3.13071 -1.03197 3.12091 1.09247 2.99598 -1.11221 0.92752 -1.15187 1.02312 3.06285 0.86363 3.03862 -1.20483 3.13563 -1.01472 1.00405 -1.00989 1.12295 -3.14147 1.00934 -3.14100 -1.12224 -0.59751 2.55403 -2.77056 0.38098 1.49278 -1.63886 -0.00666 -3.12788 3.12816 0.00694 -0.04678 3.11982 3.10104 -0.01555 -1.04472 1.04389 3.14151 3.10917 -1.08541 1.01222 1.08167 -3.11290 -1.01528 -3.12055 0.00455 0.01823 -3.13986 -3.13536 0.01438 0.00988 -3.12357 -0.00006 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 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 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00002 -0.00003 -0.00002 0.00009 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00007 0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00007 -0.00008 0.00007 -0.00007 0.00001 0.00011 0.00008 -0.00001 -0.00012 0.00008 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00013 0.00008 -0.00004 -0.00001 -0.00012 -0.00007 -0.00004 0.00008 -0.00004 0.00001 0.00007 -0.00001 -0.00002 0.00000 -0.00006 -0.00004 -0.00004 0.00008 -0.00003 -0.00003 0.00006 -0.00001 -0.00001 0.00001 -0.00002 0.00010 -0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00004 0.00012 -0.00014 -0.00008 0.00016 0.00012 0.00013 0.00002 -0.00004 -0.00005 -0.00011 0.00021 -0.00005 0.00027 0.00002 -0.00002 -0.00003 -0.00002 -0.00010 -0.00011 -0.00010 0.00134 0.00125 0.00073 0.00064 -0.00053 -0.00068 0.00009 -0.00006 0.00134 0.00133 0.00140 0.00128 0.00127 0.00134 0.00136 0.00135 0.00142 -0.00006 0.00009 0.00003 -0.00003 0.00011 0.00005 -0.00014 0.00000 -0.00005 0.00060 0.00063 0.00060 0.00060 0.00063 0.00059 0.00054 0.00057 0.00054 0.00207 0.00223 0.00188 0.00203 0.00203 0.00218 0.00009 -0.00013 0.00017 -0.00005 -0.00014 0.00013 -0.00021 0.00006 -0.00017 -0.00014 -0.00016 -0.00025 -0.00022 -0.00024 -0.00017 -0.00014 -0.00016 -0.00016 0.00002 -0.00011 0.00007 0.00002 0.00002 -0.00004 -0.00004 -0.00034 0.00003 0.00012 0.00001 0.00000 0.00001 -0.00008 0.00000 0.00006 0.00011 0.00002 -0.00005 -0.00011 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00017 -0.00002 0.00003 0.00012 -0.00002 -0.00004 -0.00007 -0.00001 0.00002 -0.00008 0.00001 0.00007 0.00002 -0.00003 0.00003 -0.00004 -0.00001 0.00010 -0.00015 0.00012 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00008 0.00005 0.00004 -0.00003 0.00004 0.00001 0.00002 -0.00002 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0.00121 0.00117 0.00119 0.00118 0.00126 0.00128 0.00127 0.00004 -0.00005 -0.00006 0.00006 -0.00002 -0.00004 -0.00007 -0.00015 -0.00017 0.00061 0.00062 0.00062 0.00058 0.00058 0.00058 0.00054 0.00055 0.00055 0.00276 0.00278 0.00272 0.00274 0.00289 0.00291 0.00029 0.00010 0.00019 0.00001 0.00024 0.00011 0.00033 0.00020 -0.00034 -0.00033 -0.00038 -0.00033 -0.00032 -0.00037 -0.00031 -0.00030 -0.00035 -0.00037 -0.00023 -0.00028 -0.00013 0.00012 -0.00007 0.00000 -0.00019 4.39735 3.38076 3.41494 2.37840 2.38192 2.64052 2.71348 2.76103 2.67457 2.65832 1.93296 2.91766 2.91762 2.09476 2.08987 2.92106 2.09920 2.09862 2.89394 2.09532 2.09720 2.60556 2.82757 2.91754 2.09618 2.09542 2.77907 2.59154 2.09088 2.09122 2.08919 2.08351 2.08975 2.08914 2.06337 1.60853 1.61036 1.91693 2.20966 2.15653 2.12479 2.07928 2.06461 1.96532 1.91496 1.92497 1.91094 1.88886 1.85538 1.97148 1.91727 1.90812 1.90415 1.90475 1.85436 1.96535 1.93079 1.90361 1.93410 1.86608 1.85945 2.26051 2.14457 1.87808 1.97172 1.90602 1.90357 1.91236 1.91274 1.85367 1.87182 2.31029 2.10106 2.33454 2.04029 1.90820 2.17574 2.25761 1.84956 2.12548 2.15954 1.99813 1.93718 1.93807 1.94551 1.87831 1.88100 1.88099 1.87023 1.94301 1.94073 1.90069 1.89939 1.90861 2.06396 2.01190 2.20730 0.02620 3.13515 -0.02780 -0.02409 3.11042 -0.01438 3.13040 3.13836 -0.00005 -3.09987 0.01834 0.03099 -3.13399 3.12937 1.05281 -1.08013 0.00036 -2.07620 2.07404 1.93060 -1.20320 -1.39632 1.75307 -0.17680 2.95503 -3.13457 -0.00273 3.14052 1.01024 -1.01820 1.00743 -1.12285 3.13189 -1.03072 3.12219 1.09374 2.99602 -1.11226 0.92746 -1.15181 1.02310 3.06282 0.86356 3.03846 -1.20500 3.13624 -1.01410 1.00466 -1.00931 1.12353 -3.14089 1.00989 -3.14045 -1.12169 -0.59475 2.55682 -2.76784 0.38373 1.49567 -1.63595 -0.00637 -3.12778 3.12835 0.00695 -0.04654 3.11993 3.10136 -0.01535 -1.04507 1.04356 3.14113 3.10883 -1.08573 1.01185 1.08136 -3.11320 -1.01563 -3.12092 0.00432 0.01795 -3.14000 -3.13524 0.01431 0.00987 -3.12376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.009552 0.002903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.857963e-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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 16 16 16 17 17 17 18 2 13 18 14 15 12 14 17 10 15 27 8 9 19 20 11 21 22 15 23 24 13 14 16 25 26 13 18 28 29 30 31 32 33 34 2.3272 1.789 1.807 1.2586 1.2605 1.3973 1.436 1.4611 1.4153 1.4067 1.0229 1.544 1.544 1.1085 1.1059 1.5458 1.1108 1.1105 1.5314 1.1088 1.1098 1.3788 1.4963 1.5439 1.1092 1.1088 1.4706 1.3714 1.1064 1.1066 1.1055 1.1025 1.1058 1.1055 1.0919 -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 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 2 1 12 12 14 10 10 15 8 8 8 9 9 19 7 7 7 11 11 21 7 7 7 15 15 23 6 6 13 8 8 8 16 16 25 5 5 13 1 1 10 3 3 5 4 4 6 11 11 11 28 28 29 5 5 5 31 31 32 2 2 12 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 13 18 14 17 17 15 27 27 9 19 20 19 20 20 11 21 22 21 22 22 15 23 24 23 24 24 13 14 14 16 25 26 25 26 26 13 18 18 10 12 12 5 10 10 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 12 34 34 92.1585 92.2632 109.8315 126.6051 123.5598 121.756 119.14 118.2881 112.6017 109.7195 110.289 109.4887 108.2247 106.3116 112.9579 109.8532 109.323 109.0997 109.1357 106.2477 112.6008 110.6222 109.0651 110.8248 106.9184 106.5429 129.5205 122.8721 107.6062 112.9723 109.2072 109.0641 109.569 109.593 106.2087 107.2497 132.3712 120.3789 133.7575 116.9031 109.3303 124.6565 129.3558 105.9715 121.7843 123.7254 114.4878 110.9896 111.0462 111.4698 107.6182 107.773 107.7732 107.1561 111.3262 111.1972 108.9007 108.8257 109.3558 118.2627 115.2781 126.4578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 2 2 1 1 14 14 17 17 12 12 17 17 12 12 12 14 14 14 15 15 27 27 10 10 27 27 9 9 9 19 19 19 20 20 20 8 8 8 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 7 7 23 23 24 24 6 6 14 14 6 6 13 13 8 8 8 25 25 25 26 26 26 5 5 18 18 5 5 13 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 2 13 13 18 18 12 12 12 12 14 14 14 14 17 17 17 17 17 17 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 18 18 18 18 10 12 12 34 13 18 13 18 3 10 3 10 31 32 33 31 32 33 13 14 13 14 4 9 4 9 11 21 22 11 21 22 11 21 22 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 4 6 4 6 4 6 1 12 1 12 3 5 3 5 28 29 30 28 29 30 28 29 30 1 10 1 10 2 34 2 1.5164 179.6232 -1.6117 -1.3917 178.1931 -0.844 179.3445 179.8383 0.0268 -177.5829 1.0705 1.7599 -179.5868 179.2797 60.3027 -61.9074 0.05 -118.9271 118.8628 110.5768 -68.9827 -79.946 100.4945 -10.0621 169.3803 -179.6256 -0.1832 179.8701 57.8127 -58.4083 57.6548 -64.4025 179.3764 -59.1277 178.8149 62.5939 171.6572 -63.725 53.1431 -65.9974 58.6205 175.4886 49.4821 174.0999 -69.032 179.6582 -58.1392 57.5276 -57.8624 64.3402 -179.993 57.8311 -179.9662 -64.2994 -34.2346 146.3353 -158.7411 21.8287 85.5301 -93.9 -0.3816 -179.2145 179.2303 0.3974 -2.6801 178.7525 177.6764 -0.891 -59.8583 59.8103 179.9953 178.142 -62.1894 57.9957 61.9752 -178.3562 -58.1712 -178.7942 0.2606 1.0444 -179.9009 -179.6427 0.8242 0.566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.27059999999983 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.115709 0.000000 5.206563 6.012664 0.000000 5.116150 6.612457 3.058169 0.000000 3.900382 4.008067 2.328712 4.298131 0.000000 3.469595 5.222216 3.099232 2.296210 3.694136 0.000000 6.908821 8.776198 5.337697 2.807897 6.892357 3.791087 0.000000 8.023715 9.993579 6.687405 4.328224 8.293977 4.983320 1.532275 0.000000 5.621580 7.541154 4.559532 2.433627 5.892801 2.451237 1.535228 2.533734 0.000000 2.843529 4.180296 2.500068 2.814397 2.352558 1.402192 4.987962 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AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327206 0.000000 5.300784 6.198219 0.000000 4.715500 6.382158 3.543650 0.000000 3.980329 4.114074 2.387806 4.388808 0.000000 3.522482 5.426269 3.070527 2.331384 3.697740 0.000000 6.378886 8.500856 5.817620 2.939148 7.035223 3.747100 0.000000 7.745180 9.932576 6.963559 4.407819 8.401639 5.003369 1.544000 0.000000 5.587926 7.683157 4.572783 2.465260 5.902951 2.471802 1.544030 2.569125 0.000000 2.917863 4.363778 2.492240 2.825574 2.341632 1.415277 4.982094 6.326363 3.801428 0.000000 8.727399 10.892511 8.254329 5.355424 9.590576 6.295993 2.575885 1.545766 3.952843 7.556091 0.000000 2.782864 2.737354 3.523207 4.612606 1.397252 3.714794 7.127809 8.552214 6.081880 2.325172 9.679893 0.000000 1.789024 2.988329 3.547140 3.750408 2.309492 2.527420 5.929251 7.331821 4.902595 1.378846 8.461324 1.470634 0.000000 4.099522 4.950149 1.258603 3.344557 1.435981 2.557446 5.809891 7.102344 4.594327 1.496257 8.355025 2.318564 2.321222 0.000000 4.454224 6.374976 3.483251 1.260473 4.494077 1.406672 2.558655 3.930580 1.531420 2.465216 5.130466 4.652066 3.557470 3.277058 0.000000 10.106482 12.317173 9.453985 6.788598 10.940209 7.567835 3.955911 2.576026 5.145144 8.884339 1.543912 11.075728 9.840844 9.649294 6.469295 0.000000 5.314433 4.981522 2.965184 5.495852 1.461067 5.048170 8.230463 9.565749 7.109543 3.755713 10.745303 2.553758 3.735989 2.552725 5.730292 12.075715 0.000000 3.002233 1.807036 4.838782 5.781090 2.532964 4.942730 8.271379 9.723524 7.307635 3.610953 10.785389 1.371420 2.466469 3.671097 5.879618 12.210747 3.196714 0.000000 5.931372 8.097431 6.314759 3.184871 7.188562 3.882496 1.108497 2.183503 2.180553 5.059293 2.807260 7.067925 5.784896 6.091208 2.854966 4.250196 8.468901 8.092173 0.000000 6.669238 8.634594 5.686567 2.600235 6.935781 4.074573 1.105908 2.188871 2.162202 5.118726 2.826599 7.131036 6.076193 5.755096 2.704661 4.262896 8.024328 8.275813 1.772120 0.000000 7.726285 9.990747 7.306535 4.985822 8.681036 5.094574 2.186973 1.110837 2.803631 6.487903 2.178775 8.746750 7.446103 7.381188 4.267418 2.800744 9.909241 9.893404 2.550829 3.105882 0.000000 8.312750 10.437003 6.783671 4.634182 8.482682 5.254157 2.179903 1.110539 2.799898 6.544814 2.179022 8.806395 7.683235 7.117541 4.175081 2.800948 9.541856 10.051660 3.097999 2.537773 1.776956 0.000000 5.446412 7.646382 5.035543 3.330322 6.214812 2.557951 2.195313 2.861747 1.108791 3.973179 4.290292 6.256476 4.967899 4.945153 2.186778 5.331440 7.495384 7.430344 2.519859 3.090183 2.645628 3.209179 0.000000 6.383083 8.368892 4.361652 2.928606 6.083021 2.981944 2.176002 2.754630 1.109755 4.205349 4.210286 6.491681 5.460921 4.682093 2.136807 5.215077 7.147727 7.794473 3.091801 2.547211 3.058980 2.524133 1.778116 0.000000 8.406354 10.582460 8.614180 5.498091 9.706409 6.377289 2.803770 2.178989 4.240596 7.608344 1.109245 9.638258 8.362156 8.555199 5.285630 2.182044 10.932516 10.651160 2.578298 3.151380 2.533512 3.093615 4.460684 4.747338 0.000000 8.946268 11.002937 8.174410 5.180565 9.528232 6.503554 2.796555 2.176837 4.236204 7.655261 1.108847 9.690946 8.572225 8.327558 5.209842 2.182057 10.599753 10.796813 3.118631 2.592901 3.091890 2.531277 4.813820 4.420133 1.773876 0.000000 3.828653 5.816212 3.609755 3.227859 4.316567 1.022861 3.968539 5.004436 2.573836 2.111656 6.389603 4.285404 3.063693 3.196028 2.094925 7.534724 5.648073 5.457271 4.111964 4.520776 4.880797 5.245833 2.236240 3.021737 6.477462 6.754470 0.000000 10.581436 12.760666 9.360660 6.970326 11.039359 7.774580 4.278790 2.843528 5.303696 9.078854 2.198108 11.309096 10.141453 9.698371 6.657522 1.106447 12.093166 12.508481 4.813906 4.481577 3.164438 2.615210 5.566391 5.138843 3.108389 2.547556 7.737577 0.000000 10.125470 12.397126 9.748439 7.210805 11.193729 7.667454 4.283100 2.844099 5.306018 9.038140 2.198960 11.263015 9.962618 9.894846 6.716618 1.106627 12.387011 12.381621 4.480516 4.828579 2.615401 3.164414 5.260229 5.423130 2.549732 3.108958 7.493831 1.786071 0.000000 10.842279 13.028324 10.363042 7.527689 11.782835 8.468699 4.773503 3.538965 6.084645 9.750645 2.203489 11.882407 10.652250 10.529928 7.324099 1.105548 12.913995 12.977858 4.935020 4.952238 3.816826 3.817180 6.312960 6.211357 2.528615 2.529895 8.491399 1.786963 1.787110 0.000000 6.052841 5.989332 2.487566 5.441956 2.073806 5.131965 8.094630 9.342371 6.950490 4.018299 10.547445 3.404806 4.347917 2.584078 5.676383 11.814811 1.102544 4.237387 8.473129 7.839719 9.729750 9.194028 7.407188 6.821991 10.844200 10.365519 5.713590 11.734452 12.161243 12.672302 0.000000 5.623702 5.009377 3.708519 6.430981 2.129042 5.679427 9.071505 10.379424 7.866874 4.364613 11.614832 2.906041 4.183494 3.278030 6.531515 12.920888 1.105848 3.249359 9.287681 8.949764 10.640567 10.358649 8.137178 7.902662 11.787286 11.532323 6.141047 12.941740 13.169991 13.790818 1.796776 0.000000 5.617476 5.029085 3.722232 5.755254 2.127202 5.664629 8.622348 10.017726 7.645234 4.358060 11.092001 2.913625 4.183342 3.275982 6.196781 12.475341 1.105527 3.266386 8.805804 8.307650 10.442361 10.032718 8.120051 7.741905 11.239771 10.859606 6.377883 12.521669 12.854445 13.251841 1.795674 1.804294 0.000000 4.070145 2.478449 5.353427 6.619134 2.965948 5.906296 9.229639 10.690154 8.260054 4.527274 11.748215 2.202886 3.499791 4.306497 6.804581 13.181534 3.117492 1.091901 9.089834 9.167642 10.899407 10.971781 8.430639 8.681348 11.641807 11.708246 6.436175 13.445643 13.386958 13.943978 4.219270 2.968147 2.983568 0.000000 0.6570536 0.1283279 0.1113106 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 54380 LenC2= 8836 LenP2D= 27301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.26676244512 -1521.18407763236 0.082684812762 -1520.90195172510 0.282125907252 -1519.47781927623 1.424132448874 -1521.63079854038 -2.152979264147 -1521.41322327405 0.217575266330 -1521.70588512106 -0.292661847008 -1521.81497788272 -0.109092761664 -1521.82044362822 -0.005465745500 -1521.82546441789 -0.005020789670 -1521.82589808697 -0.000433669081 -1521.82620056490 -0.000302477926 -1521.82622485938 -0.000024294485 -1521.82622842495 -0.000003565571 -1521.82628212638 -0.000053701428 -1521.82628005723 0.000002069147 -1521.82628258231 -0.000002525081 -1521.82628255257 0.000000029741 -1521.82628261161 -0.000000059040 -1521.82628261603 -0.000000004420 -1521.82628261623 -0.000000000198 -1521.82628261634 -0.000000000113 -1521.82628261631 0.000000000030 -1521.82628262 23 1.517192833859e+03 -6.595002244167e+03 2.050417018066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.87155330e-01 1.08275862e+00 4.33071023e-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 33 34 16 16 8 8 7 7 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 1 1 -0.044807133 0.049013561 -0.001109517 0.064378248 0.031159313 -0.017229600 -0.047421986 -0.061878518 0.026185549 0.002546420 -0.054558147 -0.047376612 0.014569758 0.008798462 -0.008715122 -0.000172619 0.000981579 -0.002044406 0.001185594 -0.000535039 0.000518471 0.000231062 -0.003716109 -0.003508825 -0.008441782 -0.002332117 0.001727449 -0.012836467 -0.026551888 0.003925111 -0.000754717 -0.000316999 -0.000129741 -0.044184566 -0.027995900 0.015453638 0.019275439 -0.036928617 0.003027651 0.045107965 0.071454691 -0.023328564 0.013603028 0.057325550 0.048061746 -0.006127847 -0.002009907 -0.002062802 -0.004770017 -0.000288929 0.001653929 0.010768635 -0.016002720 0.000101593 -0.000350831 0.001171952 0.001434631 -0.000056055 0.002716817 0.001015188 -0.000272572 0.002096765 -0.001418464 -0.000208899 -0.001367461 0.001778120 0.001752810 0.000417078 -0.000584984 0.001170588 -0.000251925 -0.001855277 0.000951899 0.000936653 -0.000404436 0.000971511 -0.000227049 0.000921970 -0.007050376 0.000758059 0.003046737 0.000201490 -0.001265385 0.006756800 0.000455865 0.006844630 -0.001336823 -0.005732872 -0.002400131 -0.002610258 -0.000418836 0.005474006 -0.000658183 0.001208802 0.000264552 0.001142041 0.000433262 0.000148239 -0.001469116 0.004795199 -0.000935067 -0.000907896 0.071454691 0.020317397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1521.85630757809 -1521.85657448436 -0.000266906271 -1521.85656458646 0.000009897899 -1521.85657551184 -0.000010925379 -1521.85681455845 -0.000239046613 -1521.85681271629 0.000001842158 -1521.85681493923 -0.000002222939 -1521.85681484154 0.000000097698 -1521.85681506857 -0.000000227034 -1521.85681507603 -0.000000007464 -1521.85681507619 -0.000000000161 -1521.85681507627 -0.000000000080 -1521.85681507628 -0.000000000009 -1521.85681508 13 1.516164430901e+03 -6.553528949399e+03 2.030300176072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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0.85914 0.97692 0.85922 1.22089 1.11018 1.03928 0.38912 0.30898 0.32593 1.13252 0.85917 0.97594 0.85342 1.31439 1.03567 1.02723 0.43971 0.29489 0.28893 1.15915 0.83106 0.82061 0.70696 0.98951 0.99836 1.10722 0.15225 0.14857 0.31852 1.15913 0.83110 0.82025 0.73826 0.94441 1.08909 1.09115 0.11578 0.34309 0.34100 1.17429 0.81426 0.72427 0.61662 0.84687 0.93678 0.87580 0.03542 0.21870 0.11646 1.17431 0.81425 0.72482 0.61204 0.85961 0.91249 0.87848 0.04189 0.18173 0.13829 1.17426 0.81416 0.72392 0.65987 0.86523 0.91650 0.89788 0.10066 0.21666 0.18150 1.17423 0.81412 0.74551 0.33086 0.83750 0.88448 0.88441 -0.06077 -0.02144 0.07297 1.17431 0.81428 0.72449 0.60783 0.85213 0.91825 0.87952 0.04315 0.19790 0.14427 1.17433 0.81410 0.76743 0.17770 0.91202 0.83579 0.85234 -0.18998 -0.05410 0.06689 1.17436 0.81380 0.73538 0.79177 0.92795 0.83925 0.83486 0.11750 0.01297 0.15580 1.17454 0.81394 0.79072 0.21956 0.81868 0.87184 0.79725 0.14412 0.12826 0.13994 1.17461 0.81400 0.79157 0.27304 0.88513 0.77865 0.79090 0.09336 0.09828 0.09169 1.17426 0.81436 0.72495 0.68434 0.87785 0.91492 0.90617 0.15686 0.22970 0.21141 1.17422 0.81441 0.73310 0.70936 0.88949 0.84950 0.96081 0.15764 0.14066 0.20767 1.17431 0.81420 0.73231 0.77798 0.94723 0.82826 0.84611 0.20470 0.11646 0.22874 0.51305 0.28919 0.50992 0.25081 0.51388 0.30451 0.51300 0.30077 0.51363 0.27575 0.50601 0.24978 0.51396 0.29124 0.51373 0.28560 0.49177 0.19940 0.51087 0.27858 0.51098 0.28127 0.51131 0.27193 0.50299 0.21974 0.50998 0.25953 0.50966 0.25339 0.50194 0.20570 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 S S O O N N 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 H H 0.104552 0.127125 -0.222200 -0.221869 -0.232228 -0.473265 -0.359474 -0.337910 -0.550635 0.338139 -0.356153 0.643480 -0.403646 0.101161 0.208768 -0.694822 -0.636859 -0.670283 0.197754 0.239267 0.181610 0.186231 0.210619 0.244206 0.194804 0.200672 0.308833 0.210554 0.207752 0.216754 0.277267 0.230486 0.236953 0.292358 0.00000 1.22972899e+00 1.15495977e+00 3.59238299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1257 2.9356 0.9131 4.3842 -93.9077 -123.7141 -126.5279 -9.3697 -5.4563 2.6887 20.8089 -8.9975 -11.8113 -9.3697 -5.4563 2.6887 46.7690 -85.1872 101.6948 -16.3047 -76.0802 16.9325 -29.1740 -17.2490 25.7969 1.4261 -10067.8117 -1437.5550 -914.1396 -240.9113 308.0650 -125.9835 361.3855 369.6394 379.4321 -1964.1228 -1912.1095 -388.6326 90.6270 99.9527 -18.2421 0 -1521.8568151 7.456E-9 2.012E-5 15.4708861,-6.6894555,-8.7814306,-6.9661206,-4.05662,1.9989856 C01 [X(C12H16N2O2S2)] 1.229729 1.1549598 0.3592383 @ 0.000068090 -0.000004692 -0.000012258 -0.000066668 0.000041563 0.000002336 -0.000012754 0.000003773 -0.000015927 0.000005699 0.000016485 -0.000001897 -0.000036910 0.000007340 0.000037388 -0.000011695 0.000069902 -0.000005821 0.000004115 0.000005145 0.000039906 0.000015660 -0.000008043 -0.000001297 -0.000025295 -0.000019146 -0.000031855 0.000043289 -0.000020733 -0.000005699 -0.000005857 -0.000003849 -0.000000221 0.000005780 0.000022533 -0.000032506 -0.000036909 -0.000012772 -0.000004850 0.000061527 -0.000003112 0.000010144 -0.000029091 -0.000031592 -0.000030996 0.000005620 -0.000012322 0.000003692 0.000003686 -0.000004245 -0.000011595 -0.000005218 -0.000048141 0.000018131 0.000001200 0.000001425 0.000001428 -0.000001078 -0.000003478 -0.000003281 0.000000655 0.000003229 0.000006085 -0.000003382 0.000001035 -0.000000646 0.000007888 0.000003618 -0.000004162 0.000003017 0.000001976 0.000017724 0.000003102 -0.000001288 0.000004406 -0.000005595 -0.000003308 0.000002756 0.000006204 -0.000017885 0.000030367 -0.000002147 -0.000005318 0.000004624 0.000003127 -0.000001991 0.000005456 -0.000001656 -0.000000981 0.000003193 0.000002678 0.000001315 -0.000004654 0.000000521 0.000002270 -0.000006973 0.000000442 0.000005155 -0.000007487 0.000001954 0.000016133 -0.000005512 268.27059999999983 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000185191 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.27059999999983 0 1 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22383.inp" -scrdir="/scratch/" chk=000185191-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 000185191 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 32 32 16 16 14 14 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 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000200 0.000043 0.047033 0.015184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.000997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1485.2075342725 228 520 228 75 75 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 34 34 34 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 0 268.27059999999983 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327206 0.000000 5.300784 6.198219 0.000000 4.715500 6.382157 3.543650 0.000000 3.980329 4.114073 2.387806 4.388808 0.000000 3.522483 5.426269 3.070527 2.331384 3.697740 0.000000 6.378887 8.500856 5.817620 2.939149 7.035223 3.747100 0.000000 7.745181 9.932576 6.963559 4.407819 8.401639 5.003369 1.543999 0.000000 5.587925 7.683156 4.572783 2.465260 5.902951 2.471802 1.544030 2.569125 0.000000 2.917863 4.363778 2.492240 2.825574 2.341631 1.415277 4.982095 6.326364 3.801428 0.000000 8.727399 10.892510 8.254330 5.355424 9.590576 6.295994 2.575885 1.545766 3.952843 7.556092 0.000000 2.782864 2.737354 3.523206 4.612605 1.397251 3.714794 7.127809 8.552214 6.081879 2.325172 9.679893 0.000000 1.789023 2.988329 3.547141 3.750409 2.309492 2.527421 5.929252 7.331821 4.902595 1.378847 8.461324 1.470634 0.000000 4.099522 4.950148 1.258604 3.344556 1.435981 2.557446 5.809891 7.102344 4.594327 1.496255 8.355025 2.318563 2.321222 0.000000 4.454224 6.374976 3.483251 1.260473 4.494078 1.406672 2.558655 3.930580 1.531419 2.465217 5.130465 4.652066 3.557471 3.277058 0.000000 10.106483 12.317173 9.453985 6.788598 10.940210 7.567835 3.955910 2.576026 5.145144 8.884340 1.543912 11.075728 9.840845 9.649294 6.469295 0.000000 5.314433 4.981521 2.965184 5.495852 1.461067 5.048170 8.230463 9.565750 7.109543 3.755712 10.745304 2.553758 3.735989 2.552725 5.730292 12.075715 0.000000 3.002233 1.807036 4.838783 5.781090 2.532964 4.942731 8.271380 9.723524 7.307635 3.610954 10.785389 1.371421 2.466469 3.671098 5.879619 12.210748 3.196714 0.000000 5.931372 8.097430 6.314759 3.184871 7.188561 3.882495 1.108497 2.183504 2.180553 5.059293 2.807260 7.067925 5.784896 6.091207 2.854966 4.250196 8.468900 8.092173 0.000000 6.669239 8.634594 5.686567 2.600235 6.935781 4.074573 1.105909 2.188871 2.162202 5.118727 2.826600 7.131035 6.076194 5.755096 2.704661 4.262897 8.024327 8.275814 1.772120 0.000000 7.726286 9.990747 7.306536 4.985822 8.681037 5.094574 2.186973 1.110838 2.803632 6.487904 2.178775 8.746750 7.446104 7.381188 4.267418 2.800744 9.909241 9.893405 2.550830 3.105883 0.000000 8.312750 10.437003 6.783671 4.634182 8.482682 5.254158 2.179903 1.110540 2.799898 6.544815 2.179023 8.806395 7.683236 7.117541 4.175081 2.800949 9.541855 10.051661 3.098000 2.537773 1.776957 0.000000 5.446413 7.646382 5.035543 3.330321 6.214813 2.557951 2.195313 2.861747 1.108791 3.973179 4.290292 6.256475 4.967900 4.945152 2.186777 5.331440 7.495384 7.430344 2.519859 3.090183 2.645628 3.209179 0.000000 6.383084 8.368892 4.361653 2.928606 6.083021 2.981944 2.176002 2.754631 1.109756 4.205349 4.210287 6.491681 5.460922 4.682093 2.136807 5.215077 7.147727 7.794474 3.091800 2.547210 3.058980 2.524133 1.778116 0.000000 8.406354 10.582460 8.614180 5.498091 9.706408 6.377288 2.803770 2.178988 4.240596 7.608344 1.109245 9.638257 8.362156 8.555198 5.285630 2.182044 10.932515 10.651160 2.578298 3.151380 2.533512 3.093616 4.460683 4.747337 0.000000 8.946269 11.002937 8.174410 5.180565 9.528232 6.503553 2.796555 2.176837 4.236204 7.655262 1.108847 9.690946 8.572226 8.327558 5.209842 2.182057 10.599753 10.796813 3.118631 2.592901 3.091890 2.531277 4.813820 4.420133 1.773876 0.000000 3.828653 5.816212 3.609755 3.227859 4.316567 1.022861 3.968540 5.004436 2.573836 2.111656 6.389603 4.285404 3.063693 3.196027 2.094925 7.534725 5.648072 5.457272 4.111964 4.520776 4.880797 5.245833 2.236241 3.021738 6.477462 6.754470 0.000000 10.581436 12.760666 9.360660 6.970326 11.039359 7.774580 4.278790 2.843527 5.303697 9.078854 2.198108 11.309095 10.141454 9.698371 6.657522 1.106448 12.093166 12.508482 4.813906 4.481577 3.164438 2.615210 5.566391 5.138843 3.108389 2.547556 7.737577 0.000000 10.125470 12.397126 9.748439 7.210805 11.193729 7.667454 4.283099 2.844099 5.306018 9.038140 2.198960 11.263015 9.962618 9.894845 6.716618 1.106627 12.387011 12.381621 4.480517 4.828579 2.615401 3.164414 5.260229 5.423130 2.549733 3.108958 7.493831 1.786071 0.000000 10.842279 13.028324 10.363043 7.527689 11.782835 8.468699 4.773503 3.538965 6.084646 9.750646 2.203489 11.882408 10.652251 10.529928 7.324099 1.105548 12.913995 12.977859 4.935021 4.952239 3.816827 3.817181 6.312960 6.211357 2.528616 2.529896 8.491400 1.786964 1.787111 0.000000 6.052841 5.989332 2.487566 5.441956 2.073807 5.131965 8.094631 9.342371 6.950490 4.018298 10.547445 3.404806 4.347917 2.584079 5.676384 11.814812 1.102545 4.237387 8.473128 7.839719 9.729751 9.194028 7.407189 6.821991 10.844200 10.365519 5.713590 11.734452 12.161243 12.672302 0.000000 5.623702 5.009377 3.708519 6.430981 2.129041 5.679427 9.071505 10.379424 7.866874 4.364612 11.614832 2.906041 4.183494 3.278030 6.531515 12.920888 1.105849 3.249359 9.287680 8.949764 10.640567 10.358648 8.137178 7.902662 11.787286 11.532323 6.141046 12.941739 13.169990 13.790819 1.796777 0.000000 5.617476 5.029085 3.722232 5.755254 2.127202 5.664629 8.622349 10.017726 7.645234 4.358059 11.092001 2.913625 4.183342 3.275982 6.196781 12.475341 1.105528 3.266386 8.805803 8.307650 10.442361 10.032718 8.120051 7.741905 11.239771 10.859606 6.377883 12.521668 12.854445 13.251842 1.795674 1.804295 0.000000 4.070145 2.478448 5.353427 6.619134 2.965948 5.906296 9.229639 10.690154 8.260054 4.527274 11.748215 2.202886 3.499790 4.306497 6.804581 13.181534 3.117492 1.091901 9.089833 9.167642 10.899407 10.971781 8.430639 8.681348 11.641806 11.708246 6.436175 13.445642 13.386958 13.943978 4.219270 2.968146 2.983568 0.000000 C12H16N2O2S2 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 0 268.27059999999983 AuxInfo=1/0/N:16,17,11,8,7,9,18,12,15,10,13,14,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34SSO1O1NNCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;s7;s6;s8;s5;s1s10s12;s3s5s10;s4s6s9;s11;s5;s2s12;s7;s7;s8;s8;s9;s9;s11;s11;s6;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6570537 0.1283278 0.1113106 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= 11026 NPrTT= 54380 LenC2= 8836 LenP2D= 27301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.08D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.31247318109 -1521.22056664365 0.091906537441 -1520.91524633183 0.305320311811 -1519.13492357690 1.780322754936 -1519.66411630256 -0.529192725661 -1521.81071721746 -2.146600914896 -1521.79788544652 0.012831770941 -1521.84141787599 -0.043532429473 -1521.85422084446 -0.012802968471 -1521.85637169344 -0.002150848985 -1521.85650517727 -0.000133483822 -1521.85655241575 -0.000047238487 -1521.85655953754 -0.000007121791 -1521.85656523262 -0.000005695076 -1521.85679014027 -0.000224907654 -1521.85678508073 0.000005059544 -1521.85679074335 -0.000005662618 -1521.85679066364 0.000000079709 -1521.85679077971 -0.000000116072 -1521.85679078442 -0.000000004715 -1521.85679078498 -0.000000000552 -1521.85679078501 -0.000000000031 -1521.85679078501 -0.000000000006 -1521.85679079 23 1.516164796251e+03 -6.553530018059e+03 2.030300896750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789291. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 8.79D+02 2.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 6.62D+02 3.78D+00. 102 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.33D+00 2.09D-01. 102 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 4.50D-03 7.38D-03. 68 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.52D-06 1.06D-04. 13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.05D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.41D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.909 -34.582 207.860 18.603 -1.546 116.144 550.569 -207.138 545.449 80.435 -26.273 223.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1999.900S 2017-10-11T00:18:40.000+02:00 -88.15770 -88.15543 -18.75012 -18.73140 -14.05747 -14.03776 -10.00947 -10.00122 -9.98524 -9.97352 -9.96703 -9.96249 -9.94326 -9.90604 -9.88750 -9.88612 -9.88554 -9.87707 -7.75660 -7.75431 -5.78068 -5.77865 -5.77555 -5.77322 -5.76497 -5.76264 -0.96491 -0.94596 -0.90425 -0.85510 -0.81000 -0.75401 -0.72494 -0.71344 -0.68844 -0.67127 -0.64632 -0.61930 -0.57255 -0.55886 -0.53641 -0.52911 -0.51728 -0.51068 -0.49480 -0.44654 -0.43412 -0.43026 -0.42842 -0.41541 -0.39646 -0.38880 -0.37987 -0.37707 -0.36963 -0.36525 -0.36124 -0.35510 -0.34637 -0.34211 -0.33871 -0.33408 -0.32013 -0.30605 -0.28952 -0.28702 -0.28250 -0.28227 -0.27570 -0.27203 -0.24099 -0.22272 -0.21336 -0.20076 -0.19571 -0.15674 -0.10525 -0.02737 -0.02372 0.01000 0.01361 0.02044 0.05637 0.07980 0.08981 0.09112 0.09381 0.10578 0.11304 0.12871 0.13393 0.14313 0.14545 0.15888 0.16248 0.16534 0.16686 0.17282 0.17829 0.18263 0.18788 0.19578 0.20092 0.20759 0.20921 0.21234 0.21483 0.22612 0.23066 0.23540 0.24430 0.24947 0.25997 0.27598 0.27830 0.28126 0.28903 0.29507 0.30405 0.31189 0.31587 0.32003 0.32454 0.33491 0.33806 0.35292 0.35930 0.36555 0.37849 0.38187 0.38406 0.39965 0.40778 0.41637 0.42031 0.43111 0.43687 0.44719 0.45045 0.45780 0.46964 0.47610 0.49386 0.49839 0.50123 0.51094 0.52034 0.53092 0.54127 0.55828 0.56359 0.56788 0.58845 0.61278 0.62774 0.64209 0.65170 0.67040 0.68760 0.70416 0.74237 0.77292 0.78405 0.79902 0.81703 0.82128 0.82888 0.84949 0.85921 0.87247 0.88145 0.91409 0.92850 0.94515 0.94922 0.96233 0.97550 0.99634 1.00969 1.02150 1.02699 1.03130 1.05757 1.05866 1.06563 1.08642 1.10305 1.12643 1.13992 1.15678 1.16030 1.17330 1.19448 1.21377 1.21584 1.23716 1.34705 1.43464 1.47445 1.53972 1.69134 1.74214 5.03634 5.06273 5.06435 5.07346 5.08950 5.16318 7.29756 7.45729 22.29557 22.44323 22.47880 22.52678 22.53466 22.54522 22.59474 22.63691 22.64164 22.66983 22.68164 22.73830 31.50119 31.52917 41.55306 41.58060 191.52322 191.72132 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 S S O O N N 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 H H 0.104442 0.127063 -0.222186 -0.221894 -0.232280 -0.473457 -0.359486 -0.337858 -0.550623 0.338408 -0.356107 0.643458 -0.403620 0.101137 0.208868 -0.694827 -0.636830 -0.670197 0.197749 0.239259 0.181588 0.186224 0.210618 0.244198 0.194802 0.200658 0.308844 0.210553 0.207743 0.216744 0.277247 0.230474 0.236942 0.292347 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 S S O O N N C C C C C C C C C C C C 0.104442 0.127063 -0.222186 -0.221894 -0.232280 -0.164614 0.077521 0.029954 -0.095807 0.338408 0.039354 0.643458 -0.403620 0.101137 0.208868 -0.059787 0.107832 -0.377850 0.00000 1.21962179e+00 -7.26433456e-01 -9.79690152e-01 2.62908561e+02 -3.45822817e+01 2.07859960e+02 1.86031993e+01 -1.54637760e+00 1.16143654e+02 -20.0567 -6.6628 -3.1639 0.0018 0.0022 0.0028 4.5063 17.1420 29.2545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9927 16.9120 29.0016 36.3145 63.2100 86.7456 103.7151 107.5262 126.0593 127.9333 137.0407 166.8410 178.6952 215.6443 230.0473 238.5864 252.8756 271.7593 313.4337 325.4836 372.1591 391.3362 393.2751 422.0011 431.0435 437.1350 493.0831 554.2639 580.9641 626.1155 648.3069 683.1104 707.7534 724.8599 731.7609 749.9347 767.1352 779.7493 840.4726 861.5122 891.0066 930.4378 954.8925 971.2474 1006.1879 1023.5620 1065.0810 1076.8356 1092.0528 1113.1724 1124.2926 1126.0635 1166.0456 1200.2180 1238.6623 1241.5286 1246.9655 1261.2938 1275.5599 1285.5546 1292.7262 1314.7215 1350.1628 1357.7717 1378.2389 1388.1457 1428.7655 1438.0701 1439.1519 1464.7742 1469.9469 1477.4768 1479.8948 1480.0987 1483.5047 1487.7478 1589.6088 1619.7117 1637.9661 1646.7976 2950.1077 2966.1181 2969.0397 2971.9217 2977.2041 2984.4785 2993.8993 3016.6885 3024.3616 3059.4396 3060.2356 3068.8055 3071.7326 3102.3884 3195.6021 3515.6862 3.4385 5.4671 3.4170 2.8675 4.4035 4.5108 4.5198 2.2606 2.3296 5.8156 3.9178 1.0818 5.0091 4.1163 1.1317 3.6221 4.2947 3.8743 6.5878 9.1831 5.4408 5.9253 10.6486 7.6768 4.2750 6.3145 1.3025 3.4049 5.5707 3.3605 5.7209 6.9156 7.3828 1.0911 1.8910 1.5782 2.6951 5.0526 1.3470 6.4966 2.0633 3.9885 1.3964 3.3627 3.7413 4.3562 2.9773 2.1671 1.5616 2.2715 1.3000 1.6723 2.2095 1.5472 2.8544 1.3716 2.4504 1.3461 4.0477 1.1057 1.1690 1.3397 1.5315 1.6668 4.1068 1.2174 1.7146 1.3184 1.1829 1.0682 1.0725 1.0426 1.0697 1.0435 1.0583 1.0884 11.4275 10.1500 7.9424 9.6957 1.0589 1.0590 1.0580 1.0375 1.0342 1.0705 1.0907 1.0973 1.1030 1.1024 1.1027 1.1008 1.0993 1.0988 1.0934 1.0768 0.0007 0.0009 0.0017 0.0022 0.0104 0.0200 0.0286 0.0154 0.0218 0.0561 0.0434 0.0177 0.0942 0.1128 0.0353 0.1215 0.1618 0.1686 0.3813 0.5732 0.4440 0.5346 0.9704 0.8055 0.4680 0.7109 0.1866 0.6163 1.1078 0.7762 1.4167 1.9013 2.1789 0.3378 0.5966 0.5229 0.9345 1.8100 0.5606 2.8409 0.9651 2.0344 0.7502 1.8689 2.2317 2.6890 1.9900 1.4806 1.0972 1.6584 0.9682 1.2493 1.7700 1.3132 2.5803 1.2456 2.2449 1.2617 3.8803 1.0767 1.1510 1.3643 1.6449 1.8104 4.5962 1.3821 2.0623 1.6064 1.4435 1.3503 1.3653 1.3409 1.3803 1.3469 1.3722 1.4193 17.0131 15.6888 12.5549 15.4921 5.4300 5.4892 5.4953 5.3991 5.4007 5.6178 5.7599 5.8834 5.9443 6.0798 6.0842 6.1082 6.1111 6.2310 6.5785 7.8414 1.9726 1.1127 1.9156 0.7173 2.8490 3.4374 3.0237 1.4001 0.9165 0.7964 1.9322 0.1120 0.8329 8.2392 0.1331 1.6357 2.0348 0.9399 11.0204 2.8797 0.1307 1.9908 1.8404 2.3312 12.4704 1.8628 51.8944 23.5762 7.9872 3.3180 14.0802 4.5177 7.0080 11.2881 63.0841 0.7740 1.4377 48.2164 3.4662 6.2822 4.2911 1.0265 2.7296 32.4670 9.7733 31.9420 2.1814 4.5887 13.9960 6.3933 0.0720 1.0093 75.0619 2.7391 52.7499 27.6788 55.8669 8.7719 90.3612 1.9404 2.7873 19.9802 3.2137 6.3782 49.8346 10.7944 286.5874 59.6900 49.3565 0.0929 0.6125 12.3477 5.2702 17.5892 13.9230 21.1265 55.8994 140.3762 102.4807 273.1783 16.5136 16.9451 50.6189 35.2014 58.4746 33.4837 14.4526 14.4585 13.8738 21.0696 29.3508 108.4986 54.1462 0.5922 9.0298 18.5277 16 16 8 8 7 7 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 1 1 -0.06 0.04 0.02 -0.07 -0.01 0.08 0.06 0.06 -0.07 0.05 -0.23 0.03 0.02 0.02 -0.03 0.00 0.09 -0.07 0.03 -0.10 -0.05 0.01 0.04 0.03 0.01 0.05 0.02 0.01 0.06 -0.06 0.04 -0.11 -0.03 -0.01 0.01 0.00 -0.02 0.04 -0.02 0.04 0.05 -0.06 0.02 -0.05 -0.01 0.01 0.05 0.07 0.04 0.01 -0.02 -0.03 -0.01 0.04 0.02 -0.15 -0.25 0.08 -0.28 0.05 -0.04 0.22 -0.06 0.03 0.08 0.24 -0.01 0.20 -0.08 0.00 0.09 0.19 0.01 -0.16 -0.24 0.10 -0.30 0.07 -0.02 0.29 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