Gaussian 09 GINC-KIMIK2069 CBGUSER 000223287 EM64L-G09RevD.01 3-Dec-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 246.2202999999999 0 1 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21954.inp" -scrdir="/scratch/" chk=000223287.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 000223287 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 12 5 20 6 7 19 8 10 9 11 13 21 14 22 15 23 16 24 25 26 27 17 28 18 29 17 30 18 31 32 33 1.4469 1.4482 1.7218 1.7434 1.4866 1.0281 1.5239 1.5246 1.1349 1.4026 1.4018 1.4055 1.4003 1.3971 1.0891 1.3957 1.0902 1.3981 1.0892 1.3996 1.093 1.1006 1.1018 1.1017 1.3989 1.0887 1.3993 1.0887 1.3982 1.0888 1.3966 1.0895 1.088 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 1 25 25 26 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 12 4 12 12 5 20 20 6 7 19 7 19 19 8 10 10 9 11 11 13 21 21 14 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 120.3789 107.4344 109.5974 106.1376 108.9832 102.8327 118.8438 118.1392 111.8185 106.155 114.5505 108.2436 111.9197 109.4469 106.4314 120.8087 119.4024 119.7778 118.3482 122.3393 119.2663 120.0146 119.9399 120.042 120.4187 119.9897 119.5915 119.9829 120.2225 119.7945 120.1359 121.5004 118.356 113.06 112.5123 113.6838 105.8361 105.9811 105.0597 120.1767 119.8582 119.965 120.1373 119.875 119.9876 120.2009 119.8053 119.9938 120.4246 119.4867 120.0876 119.8469 120.0616 120.0915 119.6121 120.1471 120.24 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 4 4 7 7 19 19 4 4 6 6 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 20 5 20 5 20 25 26 27 25 26 27 25 26 27 6 7 19 6 7 19 8 10 8 10 8 10 9 11 9 11 9 11 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 18.1957 159.0677 -111.796 29.076 133.7967 -85.3313 -139.6734 -19.8392 99.4306 -6.0306 113.8036 -126.9266 106.2921 -133.8737 -14.6039 -143.2931 92.6786 -25.8769 73.5342 -50.4941 -169.0497 -75.4311 103.3488 50.2202 -131.0 167.9584 -13.2618 163.7059 -18.7877 42.8061 -139.6876 -76.7206 100.7858 178.8618 -1.8222 0.0865 179.4025 -178.9903 0.8883 -0.1977 179.6809 178.3394 -1.801 0.7544 -179.3859 -178.2778 0.7011 -0.7934 178.1854 0.0291 179.8977 -179.2862 0.5824 -0.2085 179.9164 179.9313 0.0562 0.1939 -179.826 -179.6852 0.295 0.2911 179.9131 -178.7195 0.9025 -0.0337 179.8944 -179.9021 0.0259 -0.3015 -179.9864 179.5734 -0.1115 -0.078 179.994 179.9419 0.0139 0.261 179.9456 -179.3588 0.3259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9185 LenP2D= 29674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.14D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00131 0.00524 0.00760 0.01130 0.01443 0.01607 0.01816 0.02048 0.02070 0.02088 0.02096 0.02102 0.02104 0.02109 0.02112 0.02114 0.02116 0.02117 0.02120 0.02128 0.02130 0.02156 0.02533 0.04661 0.06372 0.06820 0.06904 0.07253 0.07918 0.09117 0.10328 0.11661 0.12286 0.13887 0.15709 0.15911 0.15995 0.16000 0.16000 0.16001 0.16002 0.16005 0.16010 0.16037 0.16043 0.16095 0.16359 0.18577 0.21611 0.21994 0.22001 0.22006 0.22246 0.23262 0.23726 0.24136 0.24459 0.25490 0.25976 0.28628 0.30130 0.31633 0.32893 0.33505 0.33574 0.33678 0.34354 0.34842 0.34883 0.34906 0.34945 0.34957 0.34964 0.35020 0.35053 0.35549 0.38544 0.41634 0.41683 0.41801 0.42531 0.43392 0.45316 0.45496 0.45797 0.45819 0.45938 0.46111 0.46241 0.49509 0.60140 0.95181 RFO step: Lambda=-4.69948846D-08. 1 2 0.00127658 0.00000087 0.00000039 0.00000005 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 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 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 3.08086 3.08870 3.58114 3.58579 2.83826 1.96580 2.89422 2.91269 2.10188 2.68079 2.67523 2.68248 2.68197 2.66671 2.07220 2.66798 2.06980 2.67151 2.07293 2.67171 2.07440 2.07496 2.07662 2.07346 2.67453 2.07078 2.67163 2.07094 2.67134 2.07063 2.66926 2.07058 2.07069 2.07051 2.12180 1.86088 1.88638 1.93126 1.88537 1.73967 1.98291 1.83012 1.96519 1.85478 1.99220 1.83635 2.00781 1.88581 1.87715 2.10921 2.09675 2.07653 2.09743 2.11365 2.07006 2.10382 2.08881 2.09049 2.10850 2.08778 2.08690 2.10536 2.08489 2.09294 2.10337 2.11492 2.06461 1.86038 1.84502 1.84841 1.96423 1.96257 1.97145 2.09718 2.09212 2.09388 2.09872 2.08851 2.09595 2.09547 2.09231 2.09540 2.10286 2.08370 2.09658 2.08800 2.09738 2.09780 2.08273 2.10066 2.09977 0.38298 2.53596 -1.95820 0.19477 2.34300 -1.78721 3.04263 -1.14690 0.94917 -0.91461 1.17905 -3.00807 1.10260 -3.08693 -0.99086 -2.45531 1.59596 -0.45782 1.75063 -0.48129 -2.53507 -1.29241 1.80868 0.93023 -2.25186 3.02731 -0.15478 2.68570 -0.52548 0.53458 -2.67659 -1.56725 1.50476 3.09674 -0.05715 -0.00481 3.12448 -3.10231 0.04066 -0.00046 -3.14067 3.08685 -0.05774 0.01312 -3.13147 -3.08895 0.02658 -0.01588 3.09965 0.00509 -3.13950 -3.12419 0.01440 -0.00123 3.14035 -3.13983 0.00175 0.00547 -3.13422 -3.13751 0.00599 0.00683 3.13851 -3.10945 0.02224 -0.00004 3.13814 -3.13863 -0.00045 -0.00806 3.14029 3.13354 -0.00129 -0.00520 3.13981 3.13449 -0.00369 0.00529 3.14012 -3.12632 0.00850 -0.00001 -0.00011 0.00002 0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00009 0.00044 0.00013 -0.00010 0.00007 0.00014 -0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 0.00001 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00012 0.00013 0.00023 -0.00009 -0.00024 -0.00004 -0.00011 -0.00010 -0.00006 0.00012 0.00000 -0.00003 -0.00014 0.00010 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0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00006 -0.00009 0.00023 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00012 0.00012 0.00021 -0.00006 -0.00009 0.00004 0.00017 -0.00005 -0.00019 0.00014 -0.00006 0.00001 0.00006 0.00004 0.00005 -0.00004 -0.00001 -0.00009 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00003 -0.00003 0.00003 0.00004 0.00005 0.00000 -0.00001 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 0.00071 0.00079 0.00073 0.00080 0.00076 0.00084 0.00059 0.00056 0.00059 0.00054 0.00052 0.00055 0.00071 0.00069 0.00072 -0.00049 -0.00045 -0.00053 -0.00070 -0.00066 -0.00074 -0.00095 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0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00017 -0.00001 -0.00006 0.00003 0.00011 0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00103 0.00088 0.00091 0.00076 0.00109 0.00093 -0.00025 -0.00031 -0.00026 -0.00022 -0.00028 -0.00023 0.00007 0.00001 0.00006 -0.00133 -0.00129 -0.00156 -0.00129 -0.00125 -0.00152 -0.00171 -0.00170 -0.00158 -0.00158 -0.00149 -0.00148 0.00082 0.00090 0.00096 0.00104 0.00099 0.00107 -0.00003 -0.00008 -0.00003 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00006 0.00000 -0.00003 -0.00008 -0.00004 -0.00016 0.00003 -0.00008 0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00010 0.00009 0.00003 -0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 3.08085 3.08856 3.58149 3.58615 2.83817 1.96586 2.89438 2.91265 2.10182 2.68077 2.67525 2.68250 2.68196 2.66675 2.07220 2.66796 2.06981 2.67152 2.07293 2.67177 2.07440 2.07495 2.07663 2.07346 2.67453 2.07079 2.67167 2.07095 2.67136 2.07064 2.66925 2.07059 2.07069 2.07052 2.12177 1.86065 1.88662 1.93170 1.88522 1.73933 1.98291 1.83018 1.96504 1.85453 1.99246 1.83630 2.00779 1.88572 1.87729 2.10928 2.09666 2.07655 2.09730 2.11378 2.07007 2.10380 2.08885 2.09048 2.10851 2.08776 2.08691 2.10535 2.08491 2.09293 2.10336 2.11500 2.06454 1.86021 1.84500 1.84835 1.96426 1.96268 1.97152 2.09718 2.09212 2.09388 2.09872 2.08850 2.09596 2.09547 2.09230 2.09541 2.10287 2.08368 2.09659 2.08800 2.09737 2.09781 2.08272 2.10066 2.09978 0.38401 2.53683 -1.95729 0.19553 2.34409 -1.78628 3.04238 -1.14721 0.94892 -0.91483 1.17877 -3.00830 1.10267 -3.08691 -0.99079 -2.45664 1.59467 -0.45938 1.74934 -0.48254 -2.53659 -1.29412 1.80698 0.92865 -2.25344 3.02582 -0.15627 2.68652 -0.52458 0.53555 -2.67555 -1.56626 1.50582 3.09672 -0.05723 -0.00484 3.12440 -3.10230 0.04067 -0.00044 -3.14066 3.08691 -0.05774 0.01310 -3.13155 -3.08899 0.02643 -0.01584 3.09957 0.00509 -3.13950 -3.12413 0.01445 -0.00123 3.14036 -3.13977 0.00181 0.00549 -3.13421 -3.13748 0.00600 0.00681 3.13849 -3.10935 0.02233 -0.00001 3.13810 -3.13860 -0.00048 -0.00805 3.14029 3.13355 -0.00130 -0.00524 3.13983 3.13445 -0.00366 0.00528 3.14013 -3.12632 0.00853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000013 0.005162 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.342974e-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 R34 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 2 3 4 12 5 20 6 7 19 8 10 9 11 13 21 14 22 15 23 16 24 25 26 27 17 28 18 29 17 30 18 31 32 33 1.6303 1.6345 1.8951 1.8975 1.5019 1.0403 1.5316 1.5413 1.1123 1.4186 1.4157 1.4195 1.4192 1.4112 1.0966 1.4118 1.0953 1.4137 1.0969 1.4138 1.0977 1.098 1.0989 1.0972 1.4153 1.0958 1.4138 1.0959 1.4136 1.0957 1.4125 1.0957 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 8 5 5 9 6 6 13 7 7 14 6 6 15 7 7 16 1 1 1 25 25 26 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 12 4 12 12 5 20 20 6 7 19 7 19 19 8 10 10 9 11 11 13 21 21 14 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 121.5704 106.6205 108.0814 110.6529 108.0238 99.6758 113.6123 104.8584 112.5973 106.2711 114.1447 105.2154 115.0391 108.0489 107.5528 120.8491 120.1349 118.9761 120.1737 121.1034 118.6059 120.5398 119.6802 119.7763 120.8084 119.6211 119.5703 120.6282 119.4552 119.9165 120.5141 121.1759 118.2936 106.5919 105.7117 105.9061 112.5421 112.4468 112.9556 120.1595 119.8698 119.9705 120.248 119.6627 120.0893 120.0617 119.8804 120.0577 120.4853 119.3873 120.1249 119.6333 120.171 120.1953 119.3316 120.3592 120.308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 4 4 7 7 19 19 4 4 6 6 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 20 5 20 5 20 25 26 27 25 26 27 25 26 27 6 7 19 6 7 19 8 10 8 10 8 10 9 11 9 11 9 11 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 21.9433 145.2996 -112.1966 11.1598 134.244 -102.3996 174.3298 -65.7124 54.3836 -52.4034 67.5544 -172.3496 63.1744 -176.8678 -56.7718 -140.679 91.4417 -26.2311 100.3036 -27.5757 -145.2485 -74.0497 103.63 53.2983 -129.0219 173.4518 -8.8685 153.8794 -30.1076 30.6295 -153.3576 -89.7967 86.2163 177.4303 -3.2745 -0.2759 179.0193 -177.7492 2.3297 -0.0263 -179.9473 176.8636 -3.3082 0.752 -179.4198 -176.9838 1.5231 -0.9097 177.5971 0.2915 -179.8804 -179.003 0.8251 -0.0707 179.9288 -179.8989 0.1005 0.3134 -179.5776 -179.7659 0.3431 0.3911 179.8236 -178.1581 1.2744 -0.0022 179.8023 -179.8302 -0.0257 -0.4621 179.9256 179.5384 -0.0738 -0.2979 179.8976 179.5928 -0.2116 0.3031 179.9156 -179.1252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.2202999999999 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446857 0.000000 1.448234 2.511995 0.000000 1.721811 2.559460 2.539326 0.000000 2.764792 2.904636 3.612505 1.486557 0.000000 3.933287 4.133824 4.891632 2.406778 1.523858 0.000000 3.619358 3.745355 3.969862 2.533312 1.524613 2.526102 0.000000 4.814540 5.295633 5.529242 3.111004 2.545392 1.402643 3.029081 0.000000 4.945914 4.861712 5.357111 3.803085 2.516936 2.930036 1.405530 3.256870 0.000000 4.576251 4.480773 5.771272 3.351036 2.526765 1.401781 3.673331 2.425978 3.855768 0.000000 3.616489 3.959446 3.427989 2.925543 2.563054 3.745518 1.400275 4.056836 2.420868 4.966147 0.000000 1.743356 2.612421 2.603699 2.708749 3.954226 4.670336 5.099357 5.463995 6.383440 5.032687 5.221485 0.000000 6.023331 6.472448 6.819376 4.353223 3.827319 2.424833 4.361385 1.397105 4.342532 2.797689 5.426280 6.430306 0.000000 5.974666 5.901960 6.127528 4.952775 3.810651 4.280129 2.431039 4.379581 1.395696 5.222140 2.796847 7.520400 5.378688 0.000000 5.836532 5.827370 7.018027 4.528743 3.815516 2.424539 4.830130 2.797072 4.806325 1.398076 6.134671 6.070858 2.420500 6.082050 0.000000 4.934391 5.186985 4.542734 4.317974 3.841806 4.874527 2.426463 5.002284 2.790188 6.088091 1.399647 6.566776 6.285145 2.416600 7.177574 0.000000 6.461926 6.699699 7.475314 4.938738 4.325588 2.801942 5.110997 2.423597 5.012383 2.424072 6.329285 6.699362 1.398938 6.152690 1.398174 7.264845 0.000000 5.974393 6.044145 5.792634 5.163950 4.333500 5.094829 2.809912 5.140602 2.422245 6.199679 2.426775 7.603293 6.268507 1.399340 7.160301 1.396588 7.193066 0.000000 2.766478 2.325832 3.812321 2.134065 1.134923 2.182151 2.142753 3.461692 2.900314 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-640.4614 65.8222 -27.6128 52.1361 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 0 246.2202999999999 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630318 0.000000 1.634472 2.849496 0.000000 1.895058 2.831360 2.906492 0.000000 2.850825 3.020817 3.907379 1.501944 0.000000 4.045140 4.193638 5.241157 2.427036 1.531554 0.000000 3.671074 3.840472 4.196994 2.554486 1.541331 2.592214 0.000000 4.977703 5.428729 5.946885 3.127029 2.566383 1.418611 3.142671 0.000000 5.044872 5.007954 5.599666 3.825798 2.567123 2.988048 1.419509 3.280555 0.000000 4.657742 4.441859 6.086053 3.391426 2.554760 1.415671 3.739114 2.441801 3.969304 0.000000 3.570585 3.956568 3.519084 2.969675 2.578762 3.867655 1.419238 4.317032 2.440977 5.041039 0.000000 1.897519 2.859859 2.862048 2.898375 4.112469 4.823189 5.261444 5.641336 6.583303 5.147788 5.335105 0.000000 6.190068 6.579726 7.249417 4.377746 3.864120 2.457295 4.493876 1.411162 4.401416 2.821589 5.709285 6.590329 0.000000 6.046783 6.018795 6.308672 4.988336 3.870836 4.382254 2.461943 4.495767 1.411833 5.360692 2.822355 7.713512 5.539004 0.000000 5.940205 5.795105 7.368650 4.575046 3.859050 2.458030 4.931092 2.823251 4.935976 1.413704 6.276995 6.178572 2.445371 6.260923 0.000000 4.886237 5.179002 4.564920 4.366340 3.878160 5.022514 2.459825 5.297768 2.816946 6.196064 1.413811 6.681352 6.624100 2.439342 7.363994 0.000000 6.605875 6.738956 7.880521 4.979259 4.373953 2.843076 5.241288 2.449754 5.120887 2.449288 6.561244 6.831208 1.415301 6.342953 1.413611 7.552516 0.000000 5.988542 6.099262 5.882597 5.212664 4.391177 5.237820 2.851038 5.378611 2.450092 6.337306 2.453628 7.762541 6.557962 1.413765 7.365172 1.412510 7.465873 0.000000 2.709416 2.275700 3.961983 2.090417 1.112265 2.153688 2.155664 3.455365 3.054625 2.598223 3.040227 4.008916 4.610312 4.304557 4.009881 4.294980 4.834615 4.814182 0.000000 2.384200 3.597404 2.798388 1.040257 2.130419 3.003583 2.630133 3.297655 3.904422 4.179547 2.711984 3.386975 4.587908 4.885779 5.262664 3.996794 5.432919 4.928717 2.929144 0.000000 5.010066 5.679362 5.694702 3.132884 2.771441 2.180696 2.924851 1.096562 3.117494 3.436500 3.856536 5.815201 2.175035 4.128571 3.919718 4.708916 3.441540 4.828966 3.828111 2.951412 0.000000 5.515796 5.361981 6.309119 4.155106 2.762657 2.630919 2.179815 2.891759 1.095289 3.359853 3.435593 6.872159 3.765036 2.172364 4.133933 3.912211 4.310136 3.438835 3.180180 4.394224 3.033263 0.000000 4.418858 3.855635 5.941612 3.580260 2.749299 2.175933 3.983457 3.435857 4.319174 1.096945 5.188632 4.919930 3.918533 5.682497 2.179148 6.368969 3.442443 6.585173 2.326274 4.513573 4.342912 3.804272 0.000000 2.811204 3.463204 2.460883 2.664307 2.809770 4.233309 2.198232 4.766702 3.447843 5.363788 1.097725 4.575876 6.177223 3.919279 6.652076 2.162199 7.000001 3.434260 3.172104 2.336286 4.323915 4.360370 5.424086 0.000000 2.448700 3.759977 2.984678 3.036713 4.453316 5.075236 5.510954 5.638718 6.846342 5.574790 5.502142 1.098020 6.554983 7.935205 6.506235 6.810387 6.949384 7.925821 4.606217 3.224066 5.672254 7.173765 5.544687 4.707416 0.000000 2.436695 3.077041 3.094140 3.856612 4.980633 5.794171 6.048979 6.692451 7.388774 6.030784 5.989689 1.098901 7.652606 8.462233 7.086358 7.274550 7.832072 8.419598 4.714881 4.323217 6.867479 7.723046 5.659554 5.144837 1.827121 0.000000 2.438379 2.987218 3.753873 2.962576 3.959687 4.374965 5.317437 5.258489 6.520315 4.440898 5.670081 1.097230 6.050342 7.765639 5.360301 7.068185 6.098652 8.009313 3.783395 3.670740 5.628448 6.634186 4.176860 5.079977 1.824717 1.830853 0.000000 7.002643 7.530753 7.926626 5.139140 4.740097 3.447930 5.183872 2.175421 5.004401 3.917396 6.296001 7.367532 1.095812 5.974471 3.439216 7.089125 2.180229 6.954158 5.582348 5.167571 2.501516 4.423982 5.014340 6.786416 7.201044 8.452847 6.887993 0.000000 7.075259 6.959938 7.397504 5.947682 4.739826 5.008462 3.450248 5.007066 2.173862 5.850730 3.918215 8.705085 5.845526 1.095896 6.581030 3.435182 6.583577 2.180193 5.134826 5.878617 4.707264 2.494700 6.210201 5.015098 8.939026 9.471474 8.686128 6.197383 0.000000 6.606416 6.280143 8.119208 5.435760 4.731399 3.447903 5.845816 3.918959 5.821119 2.177756 7.190831 6.704192 3.439991 7.127061 1.095731 8.283418 2.179578 8.263965 4.684706 6.206099 5.015397 4.972195 2.506681 7.540699 7.123211 7.525080 5.784646 4.347055 7.389654 0.000000 5.237886 5.625632 4.575133 5.000690 4.749513 5.984127 3.446906 6.251407 3.912576 7.170453 2.172503 7.020806 7.596436 3.435412 8.371166 1.095704 8.561351 2.179286 5.118119 4.527703 5.596575 5.007846 7.299021 2.471917 7.096107 7.508935 7.549629 8.024122 4.345641 9.291689 0.000000 7.646562 7.775516 8.931426 6.032952 5.469649 3.938836 6.307328 3.442877 6.099195 3.443249 7.628224 7.746534 2.182340 7.255777 2.181078 8.579803 1.095760 8.423566 5.908575 6.460111 4.346269 5.232641 4.348696 8.080428 7.829649 8.738946 6.962442 2.513429 7.395084 2.513547 9.594543 0.000000 6.984664 7.082117 6.741633 6.278978 5.486741 6.302474 3.946703 6.369715 3.444275 7.385986 3.446870 8.780237 7.489722 2.182893 8.371311 2.181215 8.421982 1.095667 5.884359 5.940094 5.771563 4.344440 7.633126 4.334548 8.921936 9.401524 9.069484 7.806247 2.516965 9.259580 2.515370 9.341537 0.000000 0.3972372 0.3290694 0.2015329 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= 213 213 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 9120 LenP2D= 29294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.86917943463 -1143.90615624121 -0.036976806589 -1144.26360776852 -0.357451527311 -1144.27572702113 -0.012119252601 -1144.42339311659 -0.147666095459 -1144.44137608184 -0.017982965255 -1144.44382205402 -0.002445972184 -1144.44429407098 -0.000472016960 -1144.44432228171 -0.000028210728 -1144.44432935730 -0.000007075584 -1144.44422452803 0.000104829262 -1144.44422472198 -0.000000193941 -1144.44422489462 -0.000000172640 -1144.44422506338 -0.000000168768 -1144.44422507134 -0.000000007952 -1144.44422507183 -0.000000000491 -1144.44422507191 -0.000000000080 -1144.44422507191 -0.000000000008 -1144.44422507195 -0.000000000032 -1144.44422507 19 1.141515477587e+03 -5.565469234829e+03 1.838895434948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51431786e+00 4.02928219e-01 -6.23628815e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.110124895 0.013414863 -0.056733391 -0.020050832 -0.017689818 0.183309946 -0.149246216 -0.018308148 -0.115561083 0.030877327 -0.034068503 0.001444512 0.002404624 0.005762409 0.010888557 -0.010268235 0.003235648 0.008590412 0.002671085 0.006428654 0.000732306 -0.003217613 -0.001104437 -0.004387980 0.005198241 -0.001490488 0.004258732 -0.000610406 0.002091776 0.003425062 -0.005156931 0.007922867 -0.005027135 0.038363255 0.073614297 -0.015566292 0.002772252 -0.003909758 -0.009047334 0.003301204 -0.007925020 0.004440576 0.006567045 0.004081289 0.007811371 -0.008381664 -0.000474694 -0.005303234 0.010349685 -0.001184364 -0.000499428 -0.005429771 -0.008774677 -0.001657177 0.004684933 0.000854979 -0.015783084 -0.005093002 0.008358357 -0.000880823 -0.003090093 -0.002794084 -0.003273024 0.003321789 0.000418403 0.001616024 -0.002943165 0.001775825 0.003662234 0.000527729 0.003278010 0.000217100 -0.005685452 -0.007557907 -0.001472280 -0.005854981 -0.006271661 0.004554749 -0.001804241 -0.009057950 0.002017209 0.002002580 -0.002180682 -0.003921598 0.001732203 -0.004208215 0.001995632 0.003236757 0.001342204 0.003535690 -0.003747483 -0.000102153 -0.002252538 0.005256321 -0.000844473 -0.000295091 -0.002811839 -0.004632548 -0.000838622 0.183309946 0.031329342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.52403193214 -1144.52409407426 -0.000062142123 -1144.52409025341 0.000003820850 -1144.52409463165 -0.000004378242 -1144.52409465149 -0.000000019838 -1144.52409472835 -0.000000076860 -1144.52409474061 -0.000000012255 -1144.52409474127 -0.000000000666 -1144.52409474130 -0.000000000025 -1144.52409474130 0.000000000002 -1144.52409474 10 1.139687093650e+03 -5.480051059320e+03 1.797618155249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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|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 0.74107 1.22733 0.97793 1.00549 1.15764 0.54926 1.79593 1.79777 1.79645 0.20942 0.21006 0.20848 0.68388 0.69868 0.69904 0.41316 0.53027 0.30265 1.13288 0.85890 0.97936 1.02355 1.22440 1.22656 0.80675 0.50212 0.50890 0.27729 1.13288 0.85891 0.97847 1.01983 0.94799 1.23190 1.07623 0.34753 0.51515 0.43687 1.15983 0.83041 0.85909 0.90951 0.99234 0.98481 0.92492 0.42072 0.28600 0.18269 1.17433 0.81385 0.72215 0.73355 0.88594 0.82328 0.89734 0.11501 0.06118 0.20682 1.17441 0.81392 0.75610 0.38524 0.88532 0.80323 0.88903 -0.18482 0.09773 -0.17453 1.17441 0.81394 0.75324 0.41109 0.89387 0.89270 0.79223 -0.14877 -0.17247 0.14931 1.17438 0.81400 0.75245 0.54592 0.92750 0.79638 0.88988 0.06392 0.21020 0.18826 1.17438 0.81401 0.75145 0.56389 0.92155 0.90842 0.78596 0.19478 0.03256 0.23832 1.17439 0.81403 0.75274 0.56357 0.92185 0.79426 0.89593 0.08865 0.23873 0.20444 1.17437 0.81402 0.74866 0.57769 0.89071 0.94248 0.78424 0.06699 0.19287 0.23261 1.17432 0.81422 0.74006 0.78020 0.93192 0.78826 0.96588 0.18303 0.12809 0.20471 1.17441 0.81414 0.75522 0.52923 0.91796 0.79188 0.89516 0.00583 0.22290 0.12998 1.17442 0.81413 0.75517 0.52937 0.89350 0.93175 0.77928 0.01047 0.13205 0.21548 1.17442 0.81414 0.75530 0.52616 0.92048 0.78859 0.89463 0.03941 0.20467 0.10803 1.17442 0.81412 0.75594 0.53245 0.91477 0.90943 0.77815 0.16751 -0.02240 0.22493 1.17443 0.81416 0.75563 0.53949 0.93843 0.78513 0.87690 0.14017 0.19123 0.02695 1.17442 0.81416 0.75540 0.53622 0.89670 0.92793 0.77766 0.06221 0.09660 0.20338 0.50125 0.19060 0.48997 0.19870 0.51544 0.23562 0.51501 0.23105 0.51543 0.24217 0.51076 0.22431 0.50133 0.22555 0.50096 0.21654 0.50016 0.21556 0.51590 0.25577 0.51612 0.25643 0.51584 0.25535 0.51569 0.25288 0.51563 0.25364 0.51579 0.25381 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.995494 -0.540705 -0.545761 -0.550323 -0.433480 0.554387 0.440461 -0.362878 -0.385317 -0.448582 -0.424640 -0.710714 -0.236715 -0.235613 -0.225821 -0.249319 -0.242512 -0.244699 0.308154 0.311330 0.248941 0.253941 0.242401 0.264928 0.273125 0.282501 0.284283 0.228326 0.227449 0.228812 0.231426 0.230722 0.230402 0.00000 1.51213437e+00 1.33708933e-01 -6.84775297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8435 0.3399 -1.7405 4.2329 -117.4257 -96.7582 -115.8704 7.4859 4.8736 -2.1663 -7.4076 13.2599 -5.8523 7.4859 4.8736 -2.1663 98.9274 -12.4976 -49.5664 -4.4575 -70.2188 -12.5282 33.1527 -24.7016 -21.2331 8.6921 -3400.1875 -2649.7424 -546.2668 228.3083 -106.2995 105.3328 -86.7663 -113.3897 -36.7200 -1184.7495 -698.1804 -671.5923 72.0442 -35.3615 51.3291 0 -1144.5240947 8.396E-9 2.393E-5 -5.507377,9.8584249,-4.3510479,5.5655806,3.6233951,-1.6105892 C01[X(C14H15N1O2S1)] 1.5121344 0.1337089 -0.6847753 @ -0.000140573 -0.000065531 -0.000048269 -0.000005970 -0.000017809 -0.000021114 0.000073712 0.000020914 0.000071695 0.000039595 0.000039261 0.000016895 -0.000035773 -0.000047977 0.000025552 0.000013553 0.000003601 -0.000018910 0.000011291 0.000012642 0.000005091 -0.000009986 -0.000000683 0.000011578 0.000001723 0.000002482 -0.000001813 -0.000004305 0.000005742 0.000010182 0.000003244 0.000003866 -0.000005542 0.000043264 0.000068819 -0.000034161 0.000008830 -0.000000097 0.000006092 0.000004739 -0.000000227 0.000002002 -0.000003148 0.000003930 0.000008480 -0.000002330 -0.000007118 -0.000003322 0.000001484 0.000003490 0.000000819 -0.000002912 -0.000002193 -0.000000198 0.000005681 0.000005676 -0.000011287 0.000005205 -0.000013604 -0.000014462 0.000003820 -0.000002131 0.000000864 0.000004264 0.000002538 0.000003185 -0.000003801 0.000004334 0.000001741 -0.000002180 -0.000000539 -0.000003065 -0.000007379 -0.000012196 -0.000006874 -0.000007303 -0.000003019 -0.000009641 -0.000005325 -0.000005935 -0.000002536 0.000003745 -0.000000088 0.000004828 0.000003587 -0.000000591 0.000003482 -0.000002778 0.000005942 0.000006342 0.000001185 -0.000002087 -0.000004108 0.000001846 0.000002582 0.000007169 0.000002995 -0.000003993 -0.000000693 246.2202999999999 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000223287 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.2202999999999 0 1 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22941.inp" -scrdir="/scratch/" chk=000223287-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 000223287 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000186 0.000051 0.082176 0.030099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.436747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.2217019746 218 504 218 69 69 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 33 33 33 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 0 246.2202999999999 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630318 0.000000 1.634472 2.849497 0.000000 1.895058 2.831360 2.906492 0.000000 2.850826 3.020817 3.907379 1.501944 0.000000 4.045140 4.193638 5.241158 2.427037 1.531554 0.000000 3.671074 3.840471 4.196994 2.554486 1.541331 2.592214 0.000000 4.977703 5.428729 5.946885 3.127030 2.566382 1.418611 3.142672 0.000000 5.044872 5.007953 5.599666 3.825798 2.567122 2.988048 1.419509 3.280555 0.000000 4.657741 4.441858 6.086053 3.391426 2.554760 1.415671 3.739114 2.441801 3.969304 0.000000 3.570585 3.956567 3.519084 2.969674 2.578761 3.867655 1.419238 4.317032 2.440977 5.041038 0.000000 1.897518 2.859860 2.862048 2.898375 4.112469 4.823189 5.261444 5.641335 6.583302 5.147787 5.335104 0.000000 6.190069 6.579726 7.249418 4.377747 3.864120 2.457296 4.493876 1.411161 4.401416 2.821590 5.709285 6.590328 0.000000 6.046783 6.018795 6.308672 4.988336 3.870836 4.382254 2.461943 4.495767 1.411833 5.360692 2.822355 7.713512 5.539004 0.000000 5.940204 5.795105 7.368650 4.575046 3.859049 2.458029 4.931092 2.823250 4.935976 1.413704 6.276995 6.178572 2.445372 6.260922 0.000000 4.886237 5.179002 4.564920 4.366340 3.878161 5.022515 2.459825 5.297769 2.816946 6.196064 1.413811 6.681352 6.624100 2.439342 7.363993 0.000000 6.605875 6.738956 7.880522 4.979260 4.373953 2.843076 5.241289 2.449753 5.120886 2.449288 6.561243 6.831207 1.415301 6.342953 1.413612 7.552516 0.000000 5.988542 6.099261 5.882596 5.212664 4.391176 5.237820 2.851038 5.378611 2.450091 6.337306 2.453628 7.762541 6.557962 1.413765 7.365172 1.412510 7.465873 0.000000 2.709416 2.275700 3.961983 2.090417 1.112266 2.153689 2.155664 3.455366 3.054624 2.598223 3.040226 4.008916 4.610313 4.304557 4.009881 4.294980 4.834616 4.814181 0.000000 2.384200 3.597404 2.798388 1.040257 2.130419 3.003584 2.630133 3.297656 3.904421 4.179548 2.711983 3.386975 4.587908 4.885779 5.262665 3.996794 5.432919 4.928716 2.929144 0.000000 5.010066 5.679362 5.694702 3.132884 2.771441 2.180697 2.924852 1.096562 3.117494 3.436501 3.856536 5.815201 2.175035 4.128571 3.919718 4.708916 3.441540 4.828966 3.828112 2.951413 0.000000 5.515796 5.361981 6.309120 4.155106 2.762657 2.630919 2.179816 2.891760 1.095289 3.359854 3.435593 6.872159 3.765037 2.172363 4.133933 3.912211 4.310136 3.438834 3.180180 4.394224 3.033264 0.000000 4.418858 3.855635 5.941612 3.580260 2.749299 2.175932 3.983456 3.435857 4.319174 1.096944 5.188632 4.919930 3.918533 5.682497 2.179147 6.368969 3.442443 6.585172 2.326274 4.513573 4.342912 3.804272 0.000000 2.811205 3.463204 2.460884 2.664307 2.809770 4.233309 2.198231 4.766702 3.447843 5.363788 1.097725 4.575876 6.177223 3.919278 6.652075 2.162198 7.000001 3.434260 3.172104 2.336286 4.323915 4.360370 5.424086 0.000000 2.448700 3.759977 2.984679 3.036713 4.453316 5.075236 5.510953 5.638718 6.846342 5.574790 5.502142 1.098020 6.554983 7.935205 6.506235 6.810387 6.949384 7.925821 4.606218 3.224066 5.672254 7.173765 5.544686 4.707417 0.000000 2.436695 3.077042 3.094140 3.856612 4.980634 5.794172 6.048979 6.692451 7.388774 6.030785 5.989689 1.098902 7.652606 8.462233 7.086359 7.274550 7.832072 8.419598 4.714882 4.323217 6.867480 7.723047 5.659554 5.144837 1.827121 0.000000 2.438379 2.987218 3.753874 2.962576 3.959688 4.374965 5.317437 5.258489 6.520315 4.440897 5.670081 1.097230 6.050342 7.765639 5.360301 7.068186 6.098652 8.009313 3.783396 3.670741 5.628448 6.634186 4.176860 5.079978 1.824718 1.830853 0.000000 7.002644 7.530753 7.926626 5.139140 4.740097 3.447930 5.183872 2.175421 5.004401 3.917397 6.296001 7.367531 1.095812 5.974471 3.439216 7.089125 2.180229 6.954158 5.582349 5.167571 2.501516 4.423983 5.014340 6.786416 7.201044 8.452848 6.887993 0.000000 7.075259 6.959938 7.397504 5.947682 4.739826 5.008462 3.450248 5.007067 2.173863 5.850730 3.918215 8.705085 5.845527 1.095896 6.581030 3.435182 6.583577 2.180192 5.134825 5.878617 4.707264 2.494700 6.210202 5.015098 8.939027 9.471474 8.686128 6.197384 0.000000 6.606415 6.280143 8.119208 5.435760 4.731398 3.447903 5.845816 3.918958 5.821119 2.177756 7.190831 6.704192 3.439991 7.127061 1.095731 8.283419 2.179578 8.263964 4.684706 6.206100 5.015397 4.972195 2.506682 7.540699 7.123211 7.525080 5.784646 4.347055 7.389654 0.000000 5.237887 5.625632 4.575133 5.000690 4.749513 5.984127 3.446906 6.251407 3.912576 7.170453 2.172503 7.020806 7.596436 3.435412 8.371165 1.095704 8.561350 2.179285 5.118119 4.527703 5.596575 5.007845 7.299021 2.471917 7.096107 7.508935 7.549629 8.024122 4.345640 9.291688 0.000000 7.646561 7.775515 8.931425 6.032952 5.469649 3.938835 6.307328 3.442875 6.099195 3.443249 7.628224 7.746533 2.182339 7.255777 2.181078 8.579803 1.095759 8.423565 5.908575 6.460111 4.346268 5.232641 4.348696 8.080427 7.829649 8.738946 6.962441 2.513429 7.395084 2.513547 9.594542 0.000000 6.984664 7.082116 6.741633 6.278978 5.486740 6.302474 3.946703 6.369715 3.444275 7.385986 3.446871 8.780236 7.489722 2.182894 8.371311 2.181214 8.421982 1.095667 5.884358 5.940093 5.771563 4.344440 7.633126 4.334547 8.921936 9.401524 9.069484 7.806248 2.516965 9.259580 2.515369 9.341537 0.000000 C14H15NO2S 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 0 246.2202999999999 AuxInfo=1/0/N:12,17,18,13,15,14,16,8,10,9,11,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:33SO1O1NCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s6;s7;s6;s7;s1;s8;s9;s10;s11;s13s15;s14s16;s5;s4;s8;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3972372 0.3290694 0.2015329 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= 10153 NPrTT= 51143 LenC2= 9120 LenP2D= 29294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1143.91394669580 -1143.61187948808 0.302067207723 -1143.70070792671 -0.088828438631 -1143.91282366475 -0.212115738038 -1144.48577262695 -0.572948962200 -1144.50658872451 -0.020816097564 -1144.51676153103 -0.010172806525 -1144.52274419540 -0.005982664365 -1144.52362596807 -0.000881772668 -1144.52377507806 -0.000149109991 -1144.52378476933 -0.000009691270 -1144.52405668099 -0.000271911665 -1144.52405631941 0.000000361579 -1144.52405696295 -0.000000643536 -1144.52405695702 0.000000005930 -1144.52405703861 -0.000000081590 -1144.52405704174 -0.000000003130 -1144.52405704206 -0.000000000316 -1144.52405704208 -0.000000000023 -1144.52405704210 -0.000000000023 -1144.52405704 20 1.139687292873e+03 -5.480051410937e+03 1.797618359048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.28D+02 8.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.38D+02 3.63D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 9.56D-01 1.38D-01. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.17D-04 2.41D-03. 80 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 7.92D-08 3.39D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.93D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.74D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.557 10.733 200.209 -7.718 -12.318 133.454 462.031 36.896 340.660 -29.257 -48.749 315.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.600S Sun Dec 3 16:24:10 2017 -88.30490 -18.77423 -18.77220 -14.04184 -9.95805 -9.95782 -9.92511 -9.92131 -9.91460 -9.91430 -9.91408 -9.91300 -9.91284 -9.90796 -9.90725 -9.90690 -9.90593 -9.90510 -7.89622 -5.91606 -5.91453 -5.91325 -0.98044 -0.88671 -0.84578 -0.78359 -0.77593 -0.72843 -0.70382 -0.68271 -0.67831 -0.67373 -0.62313 -0.58926 -0.55616 -0.54977 -0.54132 -0.52449 -0.48292 -0.47409 -0.46780 -0.44091 -0.43770 -0.42310 -0.42127 -0.41750 -0.40460 -0.40065 -0.39450 -0.38618 -0.38110 -0.37385 -0.37277 -0.35930 -0.33074 -0.32272 -0.31672 -0.31144 -0.30254 -0.29885 -0.27557 -0.25265 -0.25094 -0.24525 -0.24199 -0.23494 -0.22810 -0.22172 -0.21914 -0.09967 -0.05163 -0.04999 -0.04168 -0.03848 -0.03533 -0.02052 0.00683 0.05894 0.08396 0.08602 0.08917 0.09661 0.10247 0.12034 0.12466 0.13189 0.13276 0.13791 0.14177 0.14359 0.14680 0.15466 0.16375 0.16511 0.17658 0.18653 0.19849 0.21370 0.21769 0.22516 0.22858 0.23017 0.23712 0.25106 0.25436 0.26698 0.27208 0.27476 0.28389 0.28638 0.30524 0.31434 0.32253 0.32629 0.33702 0.34404 0.34686 0.35550 0.36138 0.36551 0.37292 0.37812 0.38208 0.39205 0.39620 0.40400 0.41412 0.41926 0.42623 0.42908 0.44017 0.44859 0.46207 0.46489 0.47289 0.47593 0.49653 0.50115 0.52074 0.52838 0.54927 0.56620 0.57673 0.59406 0.59743 0.60623 0.61216 0.62171 0.62747 0.63711 0.64870 0.66451 0.66821 0.69409 0.70226 0.71038 0.72248 0.74009 0.74917 0.75836 0.78269 0.80583 0.81161 0.84358 0.85892 0.88325 0.88563 0.91105 0.91506 0.92851 0.94080 0.96158 0.98875 0.99401 1.01165 1.02228 1.04006 1.05384 1.07252 1.07354 1.08734 1.11430 1.13002 1.13836 1.16943 1.20557 1.24563 1.25702 1.29880 1.32514 1.34379 1.43046 1.45587 1.49755 1.51262 1.61400 5.04545 5.07221 5.14476 7.26546 22.28216 22.38222 22.50120 22.53179 22.54769 22.55699 22.56302 22.63390 22.64389 22.67149 22.68814 22.71914 22.77101 22.78169 31.45182 41.40981 41.42640 191.49134 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 S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.995471 -0.540642 -0.545758 -0.550289 -0.433735 0.554754 0.440221 -0.362831 -0.385156 -0.448701 -0.424663 -0.710714 -0.236785 -0.235664 -0.225852 -0.249258 -0.242522 -0.244696 0.308301 0.311333 0.248917 0.253895 0.242416 0.264977 0.273116 0.282488 0.284273 0.228328 0.227457 0.228801 0.231395 0.230725 0.230398 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 O O N C C C C C C C C C C C C C C 0.995471 -0.540642 -0.545758 -0.238956 -0.125434 0.554754 0.440221 -0.113914 -0.131261 -0.206285 -0.159686 0.129163 -0.008457 -0.008207 0.002948 -0.017863 -0.011797 -0.014298 0.00000 -1.25947958e+00 -7.10956014e-01 -8.25010195e-01 2.30557005e+02 1.07330420e+01 2.00209047e+02 -7.71804821e+00 -1.23175962e+01 1.33453947e+02 -8.1823 -6.1042 0.0013 0.0018 0.0020 3.8228 13.2749 33.7449 42.8578 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9328 33.6447 42.8565 63.3829 74.2819 76.9419 153.2527 156.8302 168.4973 197.7259 208.4146 231.7218 249.9990 279.5275 300.6774 324.6046 356.1015 381.6404 401.4998 406.2249 443.2145 474.2119 558.1454 590.6773 596.1163 614.8790 617.3089 643.8690 704.2670 708.2239 732.7072 767.5703 777.4482 800.4746 841.1673 854.8186 860.5889 869.4214 899.8807 926.6008 935.4114 977.0314 978.7077 984.1045 988.7413 990.8179 996.4538 1001.1485 1002.7400 1026.6700 1032.0432 1033.8433 1081.5850 1096.4860 1172.7789 1174.8173 1182.0739 1188.6365 1203.6533 1210.0983 1238.4832 1252.7403 1314.0856 1330.0478 1334.1092 1369.3504 1379.0187 1384.5844 1412.4489 1416.7740 1434.9530 1442.1087 1482.2553 1486.4900 1590.0263 1594.5096 1610.8076 1612.4497 2946.2053 3037.1263 3109.6436 3120.2080 3122.7863 3125.7508 3135.6135 3138.2881 3147.2988 3150.0550 3164.1024 3164.5336 3184.8251 3195.0937 3344.7665 4.1857 4.7679 5.0842 4.5975 4.8953 4.9138 1.5834 4.0282 2.2298 5.2044 5.2370 4.4946 4.2348 3.9731 4.6995 8.1337 7.3435 7.9593 2.8140 2.8748 3.7716 3.7996 3.7825 5.4286 4.4893 6.3185 6.3576 4.4476 1.6998 2.0800 2.5445 1.6434 1.9649 11.4224 3.2217 1.3580 1.3377 2.5713 2.8301 1.4597 1.4547 1.7167 1.4031 1.8125 2.8356 5.5748 1.3377 1.3789 1.8369 2.1700 2.2490 2.1144 1.6109 1.6637 1.0725 1.0739 2.8539 1.1172 1.4220 1.3017 1.1406 2.0255 1.1362 1.3050 1.3521 1.2586 5.7553 5.7227 1.0513 1.0518 2.2316 2.1497 2.2787 2.1468 5.7853 6.1483 5.9593 5.9476 1.0813 1.0248 1.0899 1.0862 1.0876 1.0856 1.0915 1.0907 1.0961 1.0952 1.1015 1.1014 1.1075 1.1076 1.0745 0.0004 0.0032 0.0055 0.0109 0.0159 0.0171 0.0219 0.0584 0.0373 0.1199 0.1340 0.1422 0.1559 0.1829 0.2503 0.5050 0.5487 0.6830 0.2673 0.2795 0.4365 0.5034 0.6943 1.1159 0.9399 1.4075 1.4274 1.0864 0.4967 0.6147 0.8048 0.5705 0.6997 4.3122 1.3431 0.5847 0.5837 1.1451 1.3503 0.7384 0.7500 0.9655 0.7918 1.0342 1.6333 3.2245 0.7826 0.8143 1.0882 1.3476 1.4113 1.3315 1.1103 1.1785 0.8691 0.8733 2.3495 0.9300 1.2138 1.1231 1.0307 1.8729 1.1560 1.3602 1.4178 1.3904 6.4485 6.4638 1.2358 1.2439 2.7073 2.6341 2.9498 2.7949 8.6176 9.2100 9.1104 9.1110 5.5298 5.5696 6.2096 6.2306 6.2490 6.2492 6.3231 6.3293 6.3971 6.4029 6.4974 6.4983 6.6184 6.6622 7.0824 0.9955 1.9246 3.5363 1.4777 1.0813 1.4437 0.6272 7.8404 4.5590 1.5917 1.6504 2.6952 0.8477 9.6133 6.0500 16.0770 48.5270 24.5200 0.0316 0.0324 11.1094 9.2356 43.8315 7.7972 30.6865 0.7202 1.9055 24.4958 63.0510 30.8497 46.9179 40.7715 116.5814 74.4695 23.7785 1.1969 2.9408 39.6606 27.2113 4.0162 0.6834 52.0418 2.0551 0.3013 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