Gaussian 09 GINC-KIMIK2075 CBGUSER 000196390 EM64L-G09RevD.01 31-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 230.2424999999999 0 1 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7346.inp" -scrdir="/scratch/" chk=000196390.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 000196390 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 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 7 29 14 12 14 13 13 30 31 7 8 16 17 9 18 10 19 20 12 21 22 11 23 24 13 25 26 27 28 15 32 33 34 1.8383 1.3507 1.6309 1.4717 1.3405 1.2188 1.3986 1.0013 1.0085 1.5274 1.5349 1.1108 1.1102 1.529 1.118 1.5325 1.1076 1.1092 1.5261 1.1145 1.1099 1.5341 1.1086 1.1107 1.5142 1.1081 1.1109 1.1019 1.102 1.4768 1.1074 1.1018 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 13 13 30 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 7 7 7 12 12 21 8 8 8 11 11 23 10 10 10 13 13 25 3 3 3 9 9 27 4 4 5 2 2 3 14 14 14 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 29 14 30 31 31 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 9 27 28 27 28 28 5 11 11 3 15 15 32 33 34 33 34 34 99.5075 121.4984 123.9212 119.6122 116.4469 112.3406 109.2378 110.9272 109.2556 109.8716 104.9304 106.0285 108.1372 109.0769 113.1394 110.7854 109.5198 110.8965 110.0287 110.0203 110.0589 110.042 105.6671 112.1492 110.2231 111.0593 108.1391 109.6415 105.368 111.4372 110.4683 110.6889 109.5545 109.3214 105.1772 110.4577 109.9167 110.1184 111.389 109.0015 105.8542 102.9546 108.1041 108.543 112.505 113.5059 110.7421 119.0238 125.3571 115.6107 112.5151 126.1701 121.3148 111.5601 112.5054 112.5854 105.9567 106.0412 107.7488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 14 14 14 12 12 30 30 31 31 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 10 10 25 25 26 26 2 2 2 3 3 3 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 12 12 12 14 14 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 6 9 18 9 27 28 2 15 4 11 4 11 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 12 21 22 12 21 22 12 21 22 11 23 24 11 23 24 11 23 24 3 27 28 3 27 28 3 27 28 13 25 26 13 25 26 13 25 26 4 5 4 5 4 5 32 33 34 32 33 34 165.722 -72.6538 46.3795 178.0422 -62.7208 57.4563 -179.314 0.6759 -179.0384 1.9579 -0.7123 -179.716 -73.7957 167.8455 44.4188 164.8018 46.443 -76.9837 49.6127 -68.746 167.8272 -175.1708 -53.1691 62.8546 -53.7784 68.2232 -175.7531 60.8322 -177.1662 -61.1425 167.8358 47.294 -69.0966 -75.0376 164.4206 48.0299 49.0836 -71.4581 172.1512 -178.8473 -56.817 59.2659 59.1687 -178.801 -62.7181 -56.8854 65.145 -178.7722 -73.9399 169.9274 43.183 47.8018 -68.3309 164.9247 162.197 46.0643 -80.6801 -173.3556 63.3342 -52.9085 64.0875 -59.2227 -175.4655 -50.6806 -173.9908 69.7665 16.0256 -165.0426 138.4774 -42.5908 -105.0877 73.8442 -1.0336 117.8915 -120.1216 178.978 -62.0968 59.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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= 9316 NPrTT= 44921 LenC2= 7825 LenP2D= 24157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.84D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00068 0.00113 0.00187 0.00275 0.00317 0.00333 0.00378 0.00465 0.00779 0.01695 0.01714 0.02408 0.03357 0.03460 0.03505 0.03540 0.03642 0.04199 0.04250 0.04571 0.04769 0.04783 0.04814 0.04849 0.04980 0.05399 0.05481 0.05731 0.07403 0.07429 0.07616 0.08192 0.08325 0.08508 0.08731 0.09285 0.10922 0.12094 0.12139 0.12187 0.12482 0.12984 0.13486 0.14904 0.15789 0.16005 0.16028 0.16062 0.16176 0.16954 0.19119 0.20882 0.21113 0.21848 0.21959 0.22117 0.22526 0.23542 0.24817 0.24994 0.25181 0.26041 0.27209 0.28969 0.29099 0.29362 0.29486 0.30068 0.30624 0.31121 0.31793 0.32024 0.32328 0.32523 0.32531 0.32614 0.32628 0.32725 0.32759 0.32808 0.32875 0.32901 0.33091 0.33483 0.33502 0.33616 0.33767 0.36068 0.36151 0.45385 0.46342 0.47185 0.48519 0.57933 0.89636 RFO step: Lambda=-2.48984689D-09. 1 2 0.00081246 0.00000042 0.00000029 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.62902 2.61894 3.18395 2.83003 2.62523 2.39353 2.62247 1.92415 1.92780 2.91607 2.92035 2.09718 2.09690 2.92145 2.08557 2.91682 2.09762 2.09295 2.89650 2.08888 2.09350 2.91785 2.09450 2.09087 2.90165 2.09307 2.09687 2.09016 2.09042 2.86409 2.07460 2.09270 2.09348 1.67817 2.12029 2.13196 2.06889 2.08232 1.99893 1.89141 1.90668 1.88804 1.91904 1.85394 1.86664 1.91011 1.85836 1.98332 1.92558 1.91507 1.95545 1.90212 1.90884 1.91126 1.92528 1.85819 1.98436 1.91936 1.90788 1.88344 1.89735 1.86773 1.96520 1.91553 1.93000 1.90848 1.88504 1.85613 1.95664 1.93253 1.90181 1.93487 1.87156 1.86266 1.84967 1.90911 1.90282 1.93303 1.96131 1.90657 2.12084 2.14638 2.01577 2.06182 2.16859 2.05275 1.90953 1.94767 1.94099 1.89777 1.89545 1.87106 2.95420 -1.17337 0.89540 -3.09671 -1.01211 1.07168 -3.12320 0.02505 -3.12506 0.03697 0.02319 -3.09797 -1.22803 2.94545 0.78627 2.94585 0.83614 -1.32304 0.93308 -1.17662 2.94738 -3.11083 -0.99291 1.03201 -0.99967 1.11825 -3.14002 1.01786 3.13578 -1.12249 2.96727 0.85329 -1.19239 -1.23078 2.93842 0.89274 0.93410 -1.17988 3.05762 3.12612 -1.02681 1.01558 1.01347 -3.13946 -1.09707 -1.02608 1.10418 -3.13662 -1.09820 3.11615 0.97842 1.03575 -1.03308 3.11237 3.05562 0.98679 -1.15094 -2.99074 1.12165 -0.92190 1.15820 -1.01259 -3.05615 -0.85467 -3.02546 1.21417 0.61419 -2.54817 2.78369 -0.37867 -1.47245 1.64838 0.03645 2.13741 -2.05737 -3.11225 -1.01130 1.07711 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00010 -0.00006 -0.00003 -0.00006 0.00001 0.00005 0.00001 0.00001 0.00002 -0.00009 0.00003 0.00004 -0.00006 0.00002 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00005 -0.00007 0.00003 -0.00001 0.00003 0.00068 0.00058 0.00063 0.00020 0.00020 0.00020 0.00008 0.00023 0.00002 -0.00001 0.00008 0.00005 0.00063 0.00067 0.00067 0.00069 0.00073 0.00073 0.00069 0.00073 0.00073 0.00059 0.00056 0.00058 0.00053 0.00050 0.00052 0.00056 0.00053 0.00055 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00004 -0.00005 0.00014 0.00015 0.00015 0.00015 0.00017 0.00016 0.00018 0.00020 0.00019 0.00011 0.00013 0.00009 0.00016 0.00019 0.00015 0.00016 0.00018 0.00014 0.00016 0.00017 0.00018 0.00013 0.00015 0.00015 0.00014 0.00015 0.00016 -0.00044 -0.00042 -0.00045 -0.00042 -0.00047 -0.00044 0.00061 0.00066 0.00069 0.00045 0.00050 0.00053 0.00005 -0.00001 -0.00001 0.00000 0.00000 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2.90164 2.09307 2.09687 2.09015 2.09041 2.86409 2.07460 2.09269 2.09349 1.67816 2.12026 2.13197 2.06889 2.08231 1.99904 1.89138 1.90662 1.88798 1.91903 1.85397 1.86668 1.91012 1.85836 1.98322 1.92561 1.91510 1.95539 1.90215 1.90891 1.91126 1.92528 1.85816 1.98435 1.91942 1.90785 1.88344 1.89733 1.86773 1.96522 1.91554 1.92997 1.90848 1.88505 1.85612 1.95665 1.93255 1.90183 1.93484 1.87156 1.86264 1.84966 1.90908 1.90279 1.93305 1.96130 1.90662 2.12083 2.14639 2.01578 2.06182 2.16859 2.05275 1.90952 1.94775 1.94091 1.89779 1.89541 1.87109 2.95493 -1.17272 0.89608 -3.09646 -1.01185 1.07196 -3.12311 0.02530 -3.12504 0.03693 0.02322 -3.09799 -1.22736 2.94614 0.78697 2.94654 0.83686 -1.32231 0.93378 -1.17590 2.94811 -3.11024 -0.99234 1.03260 -0.99909 1.11881 -3.13943 1.01845 3.13634 -1.12190 2.96720 0.85318 -1.19252 -1.23087 2.93830 0.89260 0.93400 -1.18001 3.05747 3.12631 -1.02659 1.01577 1.01366 -3.13923 -1.09688 -1.02585 1.10444 -3.13639 -1.09813 3.11625 0.97845 1.03589 -1.03291 3.11247 3.05574 0.98694 -1.15086 -2.99058 1.12183 -0.92172 1.15833 -1.01244 -3.05599 -0.85453 -3.02530 1.21433 0.61370 -2.54860 2.78320 -0.37911 -1.47297 1.64790 0.03721 2.13823 -2.05651 -3.11166 -1.01064 1.07780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.003139 0.000812 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 7 29 14 12 14 13 13 30 31 7 8 16 17 9 18 10 19 20 12 21 22 11 23 24 13 25 26 27 28 15 32 33 34 1.9204 1.3859 1.6849 1.4976 1.3892 1.2666 1.3877 1.0182 1.0201 1.5431 1.5454 1.1098 1.1096 1.546 1.1036 1.5435 1.11 1.1075 1.5328 1.1054 1.1078 1.5441 1.1084 1.1064 1.5355 1.1076 1.1096 1.1061 1.1062 1.5156 1.0978 1.1074 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 13 13 30 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 7 7 7 12 12 21 8 8 8 11 11 23 10 10 10 13 13 25 3 3 3 9 9 27 4 4 5 2 2 3 14 14 14 32 32 33 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 15 15 15 15 15 15 29 14 30 31 31 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 9 27 28 27 28 28 5 11 11 3 15 15 32 33 34 33 34 34 96.1523 121.4835 122.1523 118.5386 119.308 114.53 108.3695 109.2445 108.1769 109.9531 106.2228 106.9508 109.441 106.4765 113.6358 110.3275 109.7257 112.0393 108.9835 109.3687 109.5073 110.3107 106.4666 113.6956 109.9712 109.3133 107.9129 108.7099 107.0133 112.5976 109.7521 110.5811 109.3477 108.005 106.3485 112.1075 110.726 108.9654 110.8599 107.2323 106.7228 105.9784 109.3838 109.0235 110.7543 112.3747 109.2384 121.5151 122.9786 115.4953 118.1338 124.2512 117.6138 109.408 111.593 111.2106 108.7343 108.6012 107.2037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 14 14 14 12 12 30 30 31 31 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 10 10 25 25 26 26 2 2 2 3 3 1 1 1 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 7 7 7 12 12 12 14 14 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 6 9 18 9 27 28 2 15 4 11 4 11 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 12 21 22 12 21 22 12 21 22 11 23 24 11 23 24 11 23 24 3 27 28 3 27 28 3 27 28 13 25 26 13 25 26 13 25 26 4 5 4 5 4 5 32 33 34 32 33 169.2631 -67.2291 51.3027 -177.4285 -57.9896 61.4027 -178.9463 1.4355 -179.0528 2.118 1.3285 -177.5006 -70.3611 168.7616 45.0497 168.7848 47.9075 -75.8043 53.4617 -67.4156 168.8726 -178.2375 -56.8896 59.1298 -57.2772 64.0707 -179.9099 58.319 179.6669 -64.3138 170.0122 48.8898 -68.3191 -70.5185 168.3591 51.1502 53.52 -67.6024 175.1888 179.1132 -58.8316 58.1882 58.0673 -179.8776 -62.8578 -58.7903 63.2648 -179.7154 -62.9224 178.5424 56.0594 59.3441 -59.1911 178.3259 175.074 56.5389 -65.9442 -171.3567 64.2661 -52.8211 66.3599 -58.0174 -175.1045 -48.9689 -173.3462 69.5667 35.1906 -145.9992 159.4935 -21.6963 -84.365 94.4452 2.0884 122.4644 -117.8785 -178.319 -57.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.2424999999999 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.356775 0.000000 4.442220 2.476048 0.000000 7.404746 9.917202 8.421478 0.000000 7.936106 10.860748 9.576108 2.257326 0.000000 2.694943 6.081098 3.975937 5.188698 6.274885 0.000000 1.838298 5.085600 2.975895 6.624852 7.530416 1.527367 0.000000 3.254712 6.638386 4.923759 4.310794 4.990925 1.534896 2.543813 0.000000 2.732612 4.759805 2.345623 7.632304 8.802402 2.550720 1.529011 3.904882 0.000000 4.613147 7.780987 6.075377 2.810870 3.769311 2.526376 3.894005 1.532531 5.060000 0.000000 5.568876 8.626852 7.209771 2.431836 2.465673 3.893948 5.076644 2.533892 6.389863 1.534090 0.000000 4.128226 3.885749 1.471669 7.729473 9.103126 3.203189 2.535065 4.463734 1.526150 5.437176 6.766405 0.000000 6.942249 9.761047 8.348197 1.218768 1.398606 5.028473 6.358959 3.866541 7.548270 2.503966 1.514156 7.793094 0.000000 5.727189 1.630864 1.340466 8.935417 10.138947 5.015626 4.197062 5.815841 3.638307 6.838121 7.882968 2.454394 8.926100 0.000000 6.719194 2.771895 2.456711 8.891812 10.340304 5.512930 5.027785 6.372217 4.351448 7.129892 8.232458 2.876959 9.074945 1.476775 0.000000 3.682733 5.838392 3.740344 5.007357 6.416461 1.110795 2.164425 2.171244 2.695496 2.714236 4.159514 2.809267 5.076913 4.593705 4.817908 0.000000 2.781177 7.008947 4.753201 5.282075 6.425023 1.110248 2.185609 2.178774 2.893039 2.780133 4.195213 3.764453 5.193876 5.864132 6.288023 1.761250 0.000000 2.443887 4.299437 2.592723 6.797545 7.559221 2.189658 1.117965 2.697404 2.174865 4.130207 5.106298 2.701396 6.448132 3.659448 4.656624 2.634979 3.110037 0.000000 3.670099 5.957940 4.588018 4.644520 5.182050 2.178823 2.745955 1.107626 4.113457 2.177131 2.777585 4.434786 4.137469 5.315708 5.938690 2.563959 3.097617 2.430084 0.000000 2.848726 7.175412 5.499921 4.847028 5.115359 2.179905 2.822146 1.109212 4.289294 2.178105 2.759809 5.125609 4.195519 6.494526 7.211507 3.093279 2.525741 3.016228 1.766562 0.000000 2.801815 4.610760 2.447758 8.651291 9.693254 3.495543 2.181339 4.719193 1.114540 5.998788 7.248400 2.151844 8.488129 3.750044 4.684591 3.775493 3.798086 2.595644 4.848097 4.927266 0.000000 3.013964 5.768676 3.312658 7.650509 8.942832 2.736930 2.188479 4.231583 1.109923 5.185188 6.612578 2.167907 7.662624 4.531079 5.019463 2.854101 2.646593 3.105153 4.685047 4.585877 1.769127 0.000000 4.700894 8.523927 6.606442 2.914115 3.992062 2.755724 4.209024 2.183084 5.244530 1.108597 2.172757 5.773910 2.781142 7.472134 7.720940 3.010210 2.546394 4.696879 3.100386 2.558568 6.192503 5.138247 0.000000 5.249671 7.542298 5.891403 2.554168 4.050817 2.779526 4.176828 2.187490 5.127889 1.110720 2.171333 5.200225 2.671263 6.495306 6.574082 2.499816 3.141063 4.356401 2.546257 3.105479 6.152396 5.257012 1.762791 0.000000 5.381955 9.122520 7.671292 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AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.763484 0.000000 4.603316 2.641229 0.000000 7.620612 9.452248 8.194546 0.000000 7.944121 10.742110 9.491455 2.316838 0.000000 2.792327 6.053000 3.849046 5.312748 6.276919 0.000000 1.920397 5.273079 2.967698 6.757244 7.586671 1.543116 0.000000 3.338847 6.583477 4.814890 4.391421 5.002600 1.545385 2.597988 0.000000 2.837996 5.027501 2.419894 7.772963 8.857465 2.585362 1.545965 3.969094 0.000000 4.694526 7.635958 5.949000 2.926577 3.735236 2.561407 3.959720 1.543517 5.136583 0.000000 5.668159 8.454874 7.091994 2.465618 2.473457 3.943112 5.165785 2.568687 6.486462 1.544061 0.000000 4.254637 4.053286 1.497585 7.805559 9.202954 3.221302 2.577586 4.534512 1.532764 5.517312 6.867980 0.000000 7.073749 9.517066 8.223887 1.266601 1.387750 5.110622 6.474735 3.928653 7.670716 2.554682 1.535490 7.910253 0.000000 5.964495 1.684873 1.389211 8.682823 10.140706 4.960627 4.281036 5.791530 3.749536 6.773396 7.828695 2.519073 8.840819 0.000000 6.924146 2.830254 2.485724 8.841951 10.559720 5.534264 5.133486 6.494591 4.375461 7.231625 8.382236 2.874771 9.202000 1.515611 0.000000 3.780915 5.638666 3.511504 5.101655 6.446289 1.109780 2.166149 2.165605 2.725587 2.762696 4.199094 2.804317 5.157624 4.418267 4.760606 0.000000 2.876660 7.006851 4.635400 5.466618 6.369132 1.109633 2.177438 2.188576 2.890997 2.798863 4.244144 3.724548 5.276265 5.792530 6.222805 1.775096 0.000000 2.471471 4.488941 2.577813 6.897287 7.683878 2.186881 1.103639 2.754429 2.181688 4.210924 5.211654 2.781869 6.579383 3.783607 4.872900 2.612855 3.090395 0.000000 3.778268 5.859974 4.470259 4.615653 5.256094 2.176320 2.819665 1.110012 4.193153 2.181472 2.799387 4.530954 4.174676 5.295020 6.122233 2.513989 3.098554 2.527149 0.000000 2.882561 7.197938 5.415873 4.985898 5.118650 2.179481 2.841984 1.107541 4.325197 2.189947 2.816610 5.173217 4.280871 6.502328 7.335467 3.083746 2.546609 3.026016 1.776437 0.000000 2.907237 5.023597 2.618412 8.782022 9.745829 3.523833 2.186144 4.777141 1.105387 6.067466 7.339962 2.147901 8.604206 3.933676 4.720263 3.786211 3.811582 2.570554 4.919804 4.963407 0.000000 3.079591 6.026493 3.387593 7.818084 8.930203 2.764673 2.179490 4.269382 1.107832 5.236359 6.680726 2.160103 7.763142 4.625700 4.988971 2.915159 2.632171 3.091522 4.736883 4.592691 1.779264 0.000000 4.749937 8.421438 6.496970 3.181467 3.865085 2.798800 4.255669 2.183397 5.309364 1.108362 2.178658 5.838961 2.849580 7.415738 7.784173 3.100415 2.578126 4.749976 3.099058 2.548291 6.250949 5.181125 0.000000 5.344643 7.317305 5.740189 2.568313 4.044929 2.805804 4.247396 2.192570 5.209672 1.106443 2.159742 5.287044 2.690100 6.391384 6.662110 2.547283 3.133005 4.454784 2.546219 3.109919 6.222528 5.316836 1.772868 0.000000 5.494467 9.042025 7.604230 3.334837 2.572532 4.293561 5.376803 2.866788 6.787780 2.195767 1.107604 7.381270 2.189910 8.458070 9.125547 4.791429 4.479100 5.458419 3.213429 2.667688 7.548482 6.954464 2.514774 3.087930 0.000000 5.868544 7.885162 6.836283 2.924403 2.992860 4.196407 5.231882 2.750177 6.587999 2.174629 1.109613 6.844246 2.144402 7.454281 8.097704 4.376530 4.746421 5.042900 2.519437 3.069176 7.387357 6.955160 3.089188 2.546574 1.779129 0.000000 5.016722 4.400695 2.136740 8.701441 10.185646 4.191153 3.533167 5.580556 2.185009 6.497939 7.895144 1.106064 8.879240 2.809068 2.782170 3.744913 4.521605 3.809818 5.628996 6.198052 2.488077 2.484500 6.730683 6.219159 8.415456 7.911197 0.000000 4.668791 4.396704 2.132235 6.935749 8.503459 2.918532 2.839844 4.170632 2.205428 4.895646 6.272677 1.106203 7.167655 2.826048 2.846776 2.164809 3.427360 3.090942 4.199408 4.987854 3.092775 2.569987 5.228430 4.492794 6.907457 6.283690 1.803710 0.000000 1.385886 6.281998 4.375324 8.745281 9.081965 3.797162 2.485772 4.364107 3.023781 5.835603 6.740994 4.346454 8.200872 5.696433 6.822646 4.629899 4.077094 2.620851 4.519970 3.964377 2.603031 3.530433 6.027271 6.409524 6.585175 6.770495 5.001397 5.023847 0.000000 7.782276 10.977214 9.721277 3.238421 1.018215 6.450550 7.648087 5.082436 9.007555 4.022071 2.643300 9.486661 2.113423 10.446262 10.990201 6.777179 6.541330 7.718370 5.333614 4.983820 9.821776 9.109113 4.142082 4.555254 2.319331 3.110784 10.499772 8.882565 8.889454 0.000000 8.902341 11.507212 10.299008 2.543944 1.020147 7.123913 8.486018 5.918948 9.701262 4.565783 3.411374 9.975892 2.078283 10.887361 11.213455 7.205284 7.176048 8.601984 6.169659 6.096325 10.625143 9.734102 4.625376 4.721153 3.586834 3.882305 10.928958 9.213693 10.059916 1.759086 0.000000 7.921500 2.851499 3.392308 9.408443 11.175422 6.497013 6.128045 7.338733 5.445486 8.016436 9.070680 3.961053 9.823955 2.146648 1.097830 5.690880 7.233421 5.763592 6.864618 8.205703 5.744096 6.085473 8.636466 7.382647 9.861988 8.697715 3.847864 3.889174 7.765851 11.636145 11.790019 0.000000 6.810137 3.575539 2.796401 7.933823 9.761027 5.026559 4.932375 5.963317 4.296594 6.508335 7.684400 2.796164 8.384997 2.181463 1.107411 4.113166 5.666464 4.791754 5.668458 6.895474 4.882663 4.778656 7.027145 5.837732 8.493490 7.467640 2.865445 2.345563 6.931335 10.257584 10.364200 1.792356 0.000000 7.050898 3.543702 2.816438 9.526916 11.252010 5.876022 5.369705 7.020296 4.322734 7.792825 9.050639 2.863943 9.888487 2.176991 1.107824 5.155745 6.418591 5.272836 6.780977 7.806730 4.549112 4.788674 8.224098 7.266330 9.747916 8.863408 2.347257 3.036540 6.901685 11.674680 11.913503 1.791198 1.783072 0.000000 0.5001003 0.1560708 0.1313287 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= 191 192 192 192 192 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 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= 9316 NPrTT= 44921 LenC2= 7781 LenP2D= 23978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1392.49127448212 -1392.46306048825 0.028213993865 -1390.58865151568 1.874408972572 -1392.61257553400 -2.023924018320 -1392.68899171954 -0.076416185533 -1392.71130554708 -0.022313827542 -1392.80733945567 -0.096033908591 -1392.82795077004 -0.020611314369 -1392.82972872846 -0.001777958420 -1392.82987604978 -0.000147321321 -1392.82989927581 -0.000023226033 -1392.82991218984 -0.000012914029 -1392.82993056359 -0.000018373744 -1392.82993977138 -0.000009207799 -1392.82968303784 0.000256733543 -1392.82968300841 0.000000029435 -1392.82968302195 -0.000000013546 -1392.82968337106 -0.000000349108 -1392.82968339757 -0.000000026506 -1392.82968339874 -0.000000001176 -1392.82968339881 -0.000000000071 -1392.82968339879 0.000000000027 -1392.82968340 22 1.388600020017e+03 -5.631764770660e+03 1.676686284430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15688186e-01 -8.08058818e-02 4.56754155e-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 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 1 1 1 -0.021168846 -0.024316634 -0.002545141 0.025985112 0.018626970 -0.043879359 -0.016949300 -0.023547232 0.011824363 0.012938047 0.028375025 0.061709755 0.005924145 -0.002368307 0.001029336 -0.002636743 0.005355272 0.000936113 0.009851730 0.011449398 0.000292087 -0.004018037 -0.001468551 0.001898422 0.009192545 -0.002949131 0.010931062 0.000921945 0.002912252 0.000577860 0.005834806 -0.003626760 -0.002743057 0.001409508 -0.006168844 0.002136627 -0.027720596 -0.017874993 -0.053737591 0.003869432 0.006843134 -0.002054555 0.004572469 0.021461895 0.013783472 -0.000294081 0.000642133 -0.001878292 0.001641711 -0.001548632 -0.001606252 -0.002300786 -0.004349383 0.006472355 0.001261643 0.002020844 0.000229251 0.001197392 -0.000054188 0.001449215 -0.002550148 0.005349814 0.002361467 -0.003639467 0.000848030 -0.002084545 0.000110704 -0.000569088 -0.001260701 -0.000823812 -0.001640372 -0.002314497 -0.001926331 0.000801301 0.000430247 -0.000066018 0.000431438 0.001431658 -0.000982596 -0.000639385 0.004590125 -0.002234930 -0.000116820 0.004292977 0.013148900 -0.000276988 -0.009304778 0.001462074 -0.008681856 -0.014646344 -0.005042365 0.006583026 0.007787488 -0.001836840 -0.006339322 -0.002882704 -0.004628716 -0.001543783 0.002470265 -0.000502552 -0.003620266 0.004303676 0.061709755 0.012572538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1392.84887779198 -1392.84890242216 -0.000024630180 -1392.84890244900 -0.000000026845 -1392.84890246651 -0.000000017505 -1392.84890251644 -0.000000049939 -1392.84890251716 -0.000000000715 -1392.84890251724 -0.000000000084 -1392.84890251727 -0.000000000023 -1392.84890251728 -0.000000000017 -1392.84890252 9 1.387729470928e+03 -5.593073266832e+03 1.657877135697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74103 1.22738 0.97713 1.00946 1.06576 0.90904 1.79791 1.79342 1.80485 0.21107 0.21258 0.21054 0.69385 0.62547 0.77559 0.66388 0.50233 0.83360 0.74105 1.22735 0.97755 1.00946 1.06842 0.89711 1.79672 1.80522 1.79396 0.21233 0.21052 0.21238 0.65968 0.77732 0.63297 0.70617 0.84489 0.40683 1.13242 0.85927 0.95480 0.88387 1.18948 1.10171 1.11814 0.37562 0.27129 0.28811 1.13252 0.85921 0.97357 0.85219 1.30108 1.04580 1.03130 0.46435 0.30018 0.30420 1.15916 0.83128 0.82784 0.72458 0.97055 1.07358 1.09084 0.19565 0.35936 0.38699 1.17430 0.81420 0.72298 0.62091 0.86325 0.90803 0.88541 0.06483 0.17987 0.14787 1.17444 0.81407 0.71151 0.75680 0.87516 0.77884 0.91188 0.09354 0.12473 0.22129 1.17429 0.81422 0.72238 0.62567 0.86276 0.91800 0.87829 0.06178 0.15955 0.12916 1.17430 0.81411 0.72518 0.62687 0.89019 0.86516 0.90844 0.09411 0.12109 0.15464 1.17428 0.81426 0.72346 0.62105 0.85564 0.92595 0.87852 0.06404 0.18853 0.12436 1.17426 0.81419 0.72621 0.64321 0.88257 0.89908 0.89582 0.13320 0.18005 0.17369 1.17445 0.81411 0.74901 0.62922 0.93016 0.90546 0.73822 0.18146 0.09545 0.07173 1.17463 0.81409 0.79333 0.24775 0.86025 0.80587 0.78455 0.07611 0.11216 0.10197 1.17472 0.81400 0.79664 0.49367 0.72290 0.75843 0.96096 0.20757 0.13335 0.07066 1.17421 0.81431 0.73016 0.67907 0.92867 0.92447 0.87946 0.20344 0.22871 0.11325 0.51435 0.28561 0.51115 0.26398 0.51034 0.19255 0.51252 0.29725 0.51184 0.27013 0.51021 0.25601 0.50755 0.27333 0.51335 0.28177 0.50981 0.25531 0.51298 0.27460 0.50754 0.25338 0.51423 0.26084 0.51487 0.26316 0.49364 0.40041 0.49338 0.19336 0.48804 0.17887 0.50547 0.21975 0.50424 0.26091 0.50334 0.26103 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 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 H H H -0.054888 0.020073 -0.174731 -0.264413 -0.619818 -0.381651 -0.462258 -0.346093 -0.374086 -0.370105 -0.522286 -0.289260 0.229290 -0.132901 -0.675755 0.200043 0.224871 0.297114 0.190227 0.218021 0.233779 0.219117 0.204879 0.234873 0.212421 0.239081 0.224922 0.221970 0.105951 0.313259 0.333088 0.274778 0.234855 0.235635 0.00000 -6.70994849e-01 -8.03753019e-01 7.98334771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7055 -2.0429 2.0292 3.3466 -90.9046 -119.4444 -108.8534 3.7960 30.9642 2.9878 15.4962 -13.0436 -2.4526 3.7960 30.9642 2.9878 -355.6048 47.5584 65.5731 -8.3799 -47.0661 25.3930 -48.0924 0.9577 16.8897 41.6898 -6372.5571 -2332.5091 -703.7676 -185.0081 828.9200 -105.5876 82.3543 166.9707 28.9176 -1759.3640 -1465.6559 -489.3300 81.6314 90.1398 -50.9889 0 -1392.8489025 4.04E-9 4.409E-6 11.5210375,-9.6976107,-1.8234267,2.8222246,23.02113,2.2213299 C01 [X(C10H19N1O2S2)] -0.6709948 -0.803753 0.7983348 @ 0.000003457 -0.000006821 -0.000010707 -0.000002780 -0.000001627 0.000010179 0.000007295 0.000004877 -0.000009572 -0.000000007 -0.000001305 0.000007571 0.000001831 -0.000002642 0.000003211 0.000002370 -0.000004631 -0.000004368 0.000002617 0.000014567 0.000003811 0.000005130 -0.000000659 0.000003666 -0.000002865 -0.000007061 -0.000009922 -0.000002427 -0.000001070 -0.000000356 -0.000002963 0.000001535 0.000008309 -0.000005464 0.000007033 0.000016344 0.000001516 -0.000004243 -0.000011540 -0.000001598 0.000008395 -0.000003925 -0.000006364 -0.000006257 0.000002945 -0.000001169 0.000003217 0.000000472 0.000003282 -0.000002037 -0.000002834 0.000000167 -0.000000323 -0.000000145 -0.000001341 -0.000001315 -0.000000747 -0.000001529 0.000001916 -0.000002865 0.000000862 0.000001667 0.000002417 -0.000000219 0.000000188 0.000000675 0.000001180 -0.000002184 0.000000644 0.000001007 -0.000001297 0.000001321 -0.000000305 -0.000000594 -0.000001276 -0.000001812 -0.000000436 -0.000000300 0.000003443 -0.000000038 -0.000005018 0.000000213 -0.000002923 -0.000003102 -0.000002312 0.000002388 -0.000000366 -0.000002239 -0.000000210 0.000001553 0.000000150 -0.000004418 0.000001093 -0.000001388 0.000003601 0.000002837 0.000001581 0.000001513 0.000001170 0.000000679 0.000001195 -0.000001177 230.2424999999999 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000196390 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.2424999999999 0 1 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8305.inp" -scrdir="/scratch/" chk=000196390-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 000196390 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 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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| 0.000094 0.000031 0.046163 0.014705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.044640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.6177362084 204 460 204 67 67 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 0 230.2424999999999 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.763485 0.000000 4.603317 2.641228 0.000000 7.620612 9.452248 8.194547 0.000000 7.944121 10.742110 9.491455 2.316837 0.000000 2.792327 6.053001 3.849047 5.312748 6.276919 0.000000 1.920398 5.273079 2.967698 6.757243 7.586670 1.543116 0.000000 3.338847 6.583477 4.814891 4.391421 5.002599 1.545385 2.597988 0.000000 2.837996 5.027501 2.419894 7.772962 8.857465 2.585362 1.545966 3.969095 0.000000 4.694526 7.635958 5.949000 2.926576 3.735236 2.561407 3.959720 1.543516 5.136583 0.000000 5.668158 8.454874 7.091994 2.465619 2.473457 3.943112 5.165784 2.568686 6.486461 1.544061 0.000000 4.254637 4.053286 1.497586 7.805559 9.202954 3.221302 2.577586 4.534512 1.532764 5.517312 6.867979 0.000000 7.073749 9.517066 8.223887 1.266601 1.387749 5.110622 6.474735 3.928653 7.670716 2.554682 1.535490 7.910253 0.000000 5.964496 1.684873 1.389211 8.682822 10.140706 4.960627 4.281036 5.791530 3.749536 6.773395 7.828694 2.519073 8.840819 0.000000 6.924147 2.830254 2.485724 8.841951 10.559720 5.534264 5.133486 6.494591 4.375460 7.231625 8.382236 2.874771 9.202000 1.515611 0.000000 3.780915 5.638667 3.511505 5.101655 6.446289 1.109780 2.166149 2.165605 2.725587 2.762695 4.199094 2.804317 5.157624 4.418267 4.760606 0.000000 2.876660 7.006851 4.635400 5.466618 6.369132 1.109633 2.177438 2.188576 2.890997 2.798862 4.244143 3.724547 5.276265 5.792529 6.222804 1.775095 0.000000 2.471472 4.488942 2.577813 6.897287 7.683877 2.186881 1.103639 2.754429 2.181688 4.210924 5.211653 2.781869 6.579382 3.783608 4.872900 2.612855 3.090395 0.000000 3.778268 5.859974 4.470259 4.615654 5.256095 2.176320 2.819664 1.110013 4.193152 2.181472 2.799387 4.530954 4.174676 5.295020 6.122233 2.513989 3.098554 2.527148 0.000000 2.882561 7.197938 5.415873 4.985898 5.118649 2.179481 2.841984 1.107541 4.325197 2.189947 2.816610 5.173217 4.280871 6.502328 7.335467 3.083746 2.546609 3.026016 1.776437 0.000000 2.907237 5.023597 2.618412 8.782022 9.745829 3.523833 2.186144 4.777141 1.105387 6.067466 7.339962 2.147901 8.604206 3.933676 4.720263 3.786211 3.811582 2.570554 4.919804 4.963407 0.000000 3.079591 6.026493 3.387593 7.818084 8.930203 2.764673 2.179491 4.269383 1.107833 5.236359 6.680725 2.160103 7.763142 4.625700 4.988971 2.915159 2.632171 3.091522 4.736884 4.592691 1.779265 0.000000 4.749937 8.421438 6.496970 3.181467 3.865085 2.798799 4.255668 2.183397 5.309364 1.108362 2.178658 5.838960 2.849580 7.415738 7.784173 3.100414 2.578125 4.749976 3.099058 2.548291 6.250949 5.181125 0.000000 5.344643 7.317305 5.740190 2.568314 4.044929 2.805804 4.247395 2.192570 5.209671 1.106442 2.159742 5.287043 2.690100 6.391383 6.662110 2.547283 3.133004 4.454784 2.546219 3.109919 6.222528 5.316836 1.772868 0.000000 5.494467 9.042025 7.604231 3.334837 2.572531 4.293561 5.376803 2.866788 6.787780 2.195768 1.107604 7.381270 2.189910 8.458070 9.125548 4.791429 4.479100 5.458419 3.213430 2.667688 7.548482 6.954464 2.514775 3.087930 0.000000 5.868544 7.885162 6.836284 2.924403 2.992860 4.196408 5.231882 2.750177 6.587999 2.174629 1.109613 6.844246 2.144402 7.454280 8.097704 4.376530 4.746421 5.042900 2.519438 3.069176 7.387357 6.955161 3.089188 2.546574 1.779130 0.000000 5.016723 4.400695 2.136740 8.701441 10.185646 4.191153 3.533167 5.580556 2.185009 6.497939 7.895144 1.106064 8.879240 2.809069 2.782170 3.744914 4.521605 3.809818 5.628996 6.198052 2.488076 2.484500 6.730683 6.219159 8.415456 7.911197 0.000000 4.668792 4.396705 2.132236 6.935749 8.503459 2.918532 2.839844 4.170632 2.205429 4.895645 6.272676 1.106203 7.167654 2.826049 2.846776 2.164809 3.427359 3.090942 4.199407 4.987853 3.092776 2.569988 5.228429 4.492793 6.907457 6.283690 1.803711 0.000000 1.385886 6.281998 4.375325 8.745281 9.081965 3.797162 2.485773 4.364108 3.023781 5.835603 6.740994 4.346454 8.200873 5.696433 6.822646 4.629899 4.077095 2.620852 4.519970 3.964377 2.603031 3.530433 6.027271 6.409524 6.585175 6.770495 5.001397 5.023848 0.000000 7.782275 10.977213 9.721277 3.238421 1.018214 6.450550 7.648086 5.082435 9.007554 4.022071 2.643300 9.486661 2.113422 10.446261 10.990200 6.777179 6.541330 7.718369 5.333614 4.983820 9.821776 9.109113 4.142081 4.555254 2.319331 3.110784 10.499772 8.882564 8.889454 0.000000 8.902340 11.507212 10.299008 2.543944 1.020147 7.123912 8.486017 5.918947 9.701262 4.565783 3.411374 9.975891 2.078283 10.887361 11.213455 7.205283 7.176048 8.601983 6.169660 6.096324 10.625143 9.734102 4.625376 4.721153 3.586834 3.882305 10.928958 9.213692 10.059916 1.759086 0.000000 7.921500 2.851500 3.392308 9.408443 11.175421 6.497014 6.128045 7.338733 5.445486 8.016435 9.070680 3.961053 9.823955 2.146648 1.097830 5.690881 7.233421 5.763592 6.864618 8.205703 5.744096 6.085473 8.636466 7.382647 9.861989 8.697715 3.847864 3.889174 7.765851 11.636144 11.790019 0.000000 6.810137 3.575539 2.796401 7.933824 9.761028 5.026559 4.932375 5.963318 4.296594 6.508334 7.684400 2.796164 8.384997 2.181463 1.107411 4.113167 5.666464 4.791754 5.668458 6.895474 4.882662 4.778656 7.027145 5.837732 8.493491 7.467641 2.865445 2.345562 6.931335 10.257584 10.364200 1.792355 0.000000 7.050898 3.543702 2.816438 9.526915 11.252009 5.876022 5.369705 7.020296 4.322734 7.792824 9.050639 2.863943 9.888486 2.176991 1.107823 5.155745 6.418590 5.272836 6.780976 7.806729 4.549112 4.788674 8.224098 7.266329 9.747916 8.863408 2.347257 3.036540 6.901685 11.674679 11.913502 1.791197 1.783070 0.000000 C10H19NO2S2 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 0 230.2424999999999 AuxInfo=1/0/N:15,8,10,6,11,9,12,14,7,13,5,4,3,2,1/CRV:8.3,10.3,12.1,14.1/rA:34SS1OO1NCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s10;s3s9;s4s5s11;s2s3;s14;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s5;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5001003 0.1560708 0.1313287 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 44921 LenC2= 7781 LenP2D= 23978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.96D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1392.51127818152 -1392.48428123049 0.026996951023 -1390.65512986080 1.829151369693 -1392.63124985483 -1.976119994028 -1392.68763430778 -0.056384452955 -1392.74434779748 -0.056713489702 -1392.84547929463 -0.101131497148 -1392.84814818984 -0.002668895209 -1392.84886177925 -0.000713589413 -1392.84894752482 -0.000085745568 -1392.84896731668 -0.000019791862 -1392.84887314417 0.000094172513 -1392.84871561772 0.000157526450 -1392.84888933160 -0.000173713882 -1392.84889882270 -0.000009491098 -1392.84889881181 0.000000010889 -1392.84889888904 -0.000000077228 -1392.84889889895 -0.000000009915 -1392.84889889971 -0.000000000754 -1392.84889889989 -0.000000000176 -1392.84889889986 0.000000000022 -1392.84889890 21 1.387729476228e+03 -5.593073304031e+03 1.657877192694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 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= 20910 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942010. 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= 20910 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= 9.18D-15 1.00D-09 XBig12= 2.42D+02 8.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 1.04D+02 2.40D+00. 102 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 3.94D-01 6.09D-02. 102 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.89D-04 1.23D-03. 55 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.14D-08 1.23D-05. 3 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 6.09D-13 8.48D-08. 2 vectors produced by pass 6 Test12= 9.18D-15 1.00D-09 XBig12= 2.33D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.756 12.647 152.329 7.903 -0.881 144.775 238.434 40.964 256.795 31.167 7.660 294.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1689.200S 2017-10-31T17:29:30.000+01:00 -88.07557 -88.04766 -18.82048 -18.73042 -14.02354 -10.01312 -10.00449 -9.97754 -9.94214 -9.92132 -9.91963 -9.90957 -9.90678 -9.89457 -9.89448 -7.67759 -7.64984 -5.70090 -5.69626 -5.68612 -5.67263 -5.66825 -5.65944 -0.99327 -0.94269 -0.82675 -0.76796 -0.73879 -0.72068 -0.69142 -0.66758 -0.65290 -0.61613 -0.58928 -0.54564 -0.53060 -0.51976 -0.50688 -0.48842 -0.45507 -0.44927 -0.44050 -0.42431 -0.41722 -0.40735 -0.40066 -0.39015 -0.37436 -0.36776 -0.35881 -0.34794 -0.34320 -0.33497 -0.33158 -0.32109 -0.31841 -0.30939 -0.29715 -0.29163 -0.28766 -0.28615 -0.27529 -0.22973 -0.22220 -0.20150 -0.19993 -0.18373 -0.08346 -0.02132 -0.00720 0.01939 0.03047 0.04992 0.05433 0.07452 0.08164 0.09285 0.09610 0.10539 0.11430 0.11685 0.12257 0.13329 0.13552 0.14118 0.14335 0.15042 0.15570 0.16064 0.17444 0.18294 0.18583 0.18970 0.19570 0.20470 0.21085 0.21906 0.22211 0.22746 0.23456 0.24066 0.24465 0.25899 0.26689 0.28217 0.29197 0.29900 0.30356 0.31593 0.32113 0.33578 0.34271 0.35259 0.35789 0.36664 0.36884 0.37860 0.38807 0.39692 0.40753 0.41649 0.43795 0.44073 0.44382 0.46290 0.47043 0.47958 0.49174 0.50083 0.50469 0.51807 0.52909 0.53386 0.54869 0.55821 0.58713 0.59652 0.60383 0.62317 0.65083 0.68050 0.73773 0.75039 0.76551 0.78275 0.79864 0.80476 0.82194 0.84482 0.85566 0.88034 0.89032 0.89990 0.90649 0.91902 0.92813 0.96691 0.97556 0.99139 1.00780 1.02006 1.02789 1.06003 1.06344 1.08146 1.10416 1.11260 1.14082 1.14826 1.16974 1.18687 1.20884 1.23858 1.25039 1.27700 1.31149 1.34887 1.38513 1.49388 1.66881 1.67745 5.12456 5.13037 5.14509 5.16585 5.18804 5.20297 7.36411 7.37895 22.38189 22.41949 22.47958 22.52761 22.57516 22.59775 22.62852 22.64968 22.66686 22.68291 31.44171 41.47863 41.55373 191.59312 191.61285 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 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 H H H -0.054856 0.020042 -0.174778 -0.264444 -0.619867 -0.381679 -0.462289 -0.346084 -0.374036 -0.370114 -0.522250 -0.289165 0.229365 -0.132884 -0.675757 0.200042 0.224870 0.297111 0.190225 0.218023 0.233762 0.219100 0.204880 0.234873 0.212412 0.239067 0.224902 0.221948 0.105946 0.313262 0.333088 0.274777 0.234864 0.235644 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 S S O O N C C C C C C C C C C 0.051091 0.020042 -0.174778 -0.264444 0.026482 0.043233 -0.165177 0.062164 0.078825 0.069639 -0.070771 0.157684 0.229365 -0.132884 0.069527 0.00000 7.16743346e-01 8.06394852e-01 7.54613866e-01 1.68756490e+02 1.26466766e+01 1.52329188e+02 7.90319969e+00 -8.80930286e-01 1.44775436e+02 -9.6530 -0.0018 -0.0012 -0.0012 5.3271 5.7799 12.3201 17.7316 22.9816 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 11.5876 17.6804 22.2078 31.8394 44.8442 54.5085 73.5544 98.7403 114.3646 122.8035 145.9745 162.4724 182.2044 190.1478 207.3338 249.8548 290.3136 297.7878 371.0163 380.6615 420.7047 447.9397 458.2934 473.7162 480.4293 500.1442 526.3806 596.1478 640.4321 668.6130 703.9798 732.9585 780.3564 804.5547 824.4952 849.4506 862.8826 905.3232 945.0802 967.8591 993.2068 1009.8037 1033.2014 1044.9180 1048.6771 1073.2298 1083.8689 1105.5767 1113.5219 1135.7999 1188.1314 1192.6303 1198.9735 1223.8789 1233.0840 1238.9708 1261.1389 1282.7145 1286.1291 1294.0854 1319.1034 1344.1743 1350.7170 1358.2497 1360.7008 1371.2938 1380.2025 1443.3231 1444.0724 1449.1559 1454.0448 1466.1756 1469.5613 1469.8842 1484.3557 1595.6983 1642.6263 2437.7229 2958.4230 2967.8037 2971.3057 2973.9157 2986.3184 2989.1896 3001.1239 3003.5277 3020.3779 3031.3697 3048.1953 3049.9414 3058.2539 3061.7665 3070.2406 3140.6179 3515.8403 3673.4151 9.8689 4.8353 3.5382 3.8456 3.4294 4.7709 3.9249 2.8142 4.0520 2.6573 1.1039 4.3672 2.3638 1.7218 1.8822 3.2357 3.7627 3.1007 2.7214 3.6552 4.1144 2.5212 2.9256 3.9801 3.3313 1.3380 1.7301 1.9121 2.6876 2.0751 3.4552 1.1363 1.3408 2.2047 1.2369 3.2752 2.6581 1.6073 2.0411 2.1181 2.7315 1.5347 2.3286 2.5507 2.1526 1.8671 2.2604 2.3794 1.9961 1.4070 3.4935 1.3328 1.3383 1.3052 2.7200 1.4395 1.3689 1.2014 1.2168 1.1392 1.4150 1.4035 1.5142 1.2929 1.6458 2.2613 1.1978 1.0939 1.0871 1.0821 1.0782 1.0769 1.0615 1.0669 1.0974 1.4356 3.5638 1.0384 1.0592 1.0620 1.0597 1.0406 1.0608 1.0554 1.0629 1.0958 1.0978 1.1023 1.0962 1.0958 1.1012 1.1012 1.1013 1.0962 1.0446 1.1042 0.0008 0.0009 0.0010 0.0023 0.0041 0.0084 0.0125 0.0162 0.0312 0.0236 0.0139 0.0679 0.0462 0.0367 0.0477 0.1190 0.1868 0.1620 0.2207 0.3121 0.4291 0.2981 0.3620 0.5262 0.4530 0.1972 0.2824 0.4004 0.6495 0.5466 1.0089 0.3597 0.4811 0.8408 0.4954 1.3924 1.1661 0.7762 1.0741 1.1690 1.5875 0.9220 1.4646 1.6409 1.3947 1.2671 1.5645 1.7135 1.4582 1.0695 2.9056 1.1169 1.1335 1.1519 2.4367 1.3019 1.2828 1.1647 1.1859 1.1240 1.4506 1.4941 1.6277 1.4053 1.7953 2.5053 1.3443 1.3426 1.3357 1.3389 1.3431 1.3639 1.3506 1.3581 1.4247 2.1537 5.6655 3.6357 5.4618 5.5110 5.5120 5.4224 5.5741 5.5562 5.6405 5.8242 5.9008 5.9680 6.0011 6.0058 6.0681 6.0821 6.1166 6.3706 7.6076 8.7789 0.6449 14.2740 7.0701 2.3981 1.2660 0.8382 2.6948 1.7613 0.4986 3.5300 0.0458 3.3209 3.3736 12.0965 9.2394 5.6705 6.5573 0.3591 0.5306 3.3288 2.8889 5.0079 3.6156 4.2999 0.6288 91.9018 112.1595 55.6364 6.3306 40.5674 5.7296 14.7528 2.3235 5.7365 6.3316 3.4065 3.1488 7.7334 6.0713 121.5325 28.0305 0.5586 4.2769 4.2955 4.5356 2.9343 2.8185 11.3165 5.9038 0.9419 235.7179 53.6219 96.6242 0.8995 172.8084 32.9134 38.3451 30.2838 5.8142 14.2315 20.7762 13.9025 13.6032 0.6376 3.3002 96.5267 29.8424 12.9283 14.6866 22.4288 1.5483 7.4916 10.5448 11.7663 20.2973 65.2517 281.3098 30.5469 14.1739 16.9642 8.3808 6.5864 44.5266 35.0048 26.9030 4.5392 16.4971 1.9638 2.3869 10.2624 34.4487 75.1511 36.2200 5.3274 27.9013 21.1055 16 16 8 8 7 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 1 1 1 -0.02 0.13 0.06 0.33 -0.17 0.00 0.08 0.01 0.00 -0.23 -0.12 -0.08 -0.15 -0.20 -0.06 -0.06 0.08 0.01 -0.04 0.12 0.01 -0.05 0.10 0.01 -0.07 0.11 -0.02 -0.09 0.01 0.00 -0.10 0.02 -0.01 -0.04 0.10 0.01 -0.17 -0.10 -0.05 0.16 -0.04 0.01 0.09 0.03 0.04 -0.08 0.07 -0.03 -0.07 0.05 0.04 -0.03 0.14 -0.01 -0.07 0.16 -0.03 -0.01 0.12 0.07 -0.07 0.08 -0.05 -0.10 0.14 -0.02 -0.08 -0.05 0.04 -0.14 0.00 -0.06 -0.03 0.02 0.07 -0.12 0.11 -0.06 -0.09 0.11 -0.06 -0.04 0.15 0.10 0.00 0.16 0.05 -0.10 -0.20 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