Gaussian 09 GINC-KIMIK2022 CBGUSER 000182458 EM64L-G09RevD.01 17-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 327.6820999999998 0 1 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18945.inp" -scrdir="/scratch/" chk=000182458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182458 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 35 32 16 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 11 3 4 6 10 13 13 23 13 14 27 14 17 14 18 11 12 15 16 24 19 25 19 26 20 21 20 22 28 29 30 31 32 33 34 35 1.724 1.4371 1.441 1.7584 1.7237 1.2104 1.4095 1.0301 1.4353 1.4108 1.0288 1.3847 1.3637 1.3735 1.3668 1.3971 1.4083 1.3995 1.3955 1.1021 1.3974 1.0906 1.399 1.0901 1.4079 1.4896 1.4062 1.4893 1.0919 1.0841 1.1038 1.1 1.1005 1.1003 1.0996 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 13 13 13 14 14 14 2 2 11 1 1 10 10 10 16 5 5 6 7 7 8 11 11 19 12 12 19 8 8 20 9 9 20 15 15 16 17 17 18 17 17 17 30 30 31 18 18 18 33 33 34 2 2 2 2 2 2 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 10 6 10 10 13 23 23 14 27 27 17 18 11 12 12 10 15 15 16 24 24 6 7 7 8 9 9 19 25 25 19 26 26 20 21 21 20 22 22 16 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.265 107.6771 109.9717 101.0084 111.9506 104.2741 122.4024 117.9172 119.6763 124.2023 119.6724 115.5797 116.6412 116.6186 125.374 116.524 118.1013 121.7132 116.5824 121.7042 120.9015 119.6226 119.4716 121.257 125.1555 113.5691 114.5735 119.9362 125.4271 119.2361 120.3521 120.4115 119.9125 119.8164 120.2683 121.2374 117.0436 121.7188 121.3926 116.7296 121.8767 120.1359 119.7622 120.1015 118.6592 120.6409 120.6999 112.1625 111.3576 111.2028 107.2089 107.0433 107.6151 111.2036 111.4406 111.9291 107.7487 106.9907 107.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 6 6 2 2 23 23 14 14 27 27 13 13 27 27 17 17 14 14 18 18 14 14 2 2 12 12 2 2 11 11 1 1 10 10 10 10 24 24 11 11 25 25 12 12 26 26 8 8 21 21 8 8 8 20 20 20 9 9 22 22 9 9 9 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 14 14 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 13 23 13 23 13 23 11 12 11 12 11 12 5 7 5 7 5 6 5 6 8 9 8 9 7 9 20 21 7 8 20 22 1 15 1 15 16 24 16 24 19 25 19 25 19 26 19 26 16 28 16 28 15 28 15 28 18 29 18 29 30 31 32 30 31 32 17 29 17 29 33 34 35 33 34 35 -57.9814 121.2794 175.0849 -5.6543 58.8254 -121.9138 -152.6784 27.0086 -16.2408 163.4463 92.1182 -88.1947 -8.631 169.8838 172.1208 -9.3644 -25.7177 155.8352 145.4253 -33.0218 163.3327 -19.402 -8.1379 169.1273 178.4669 1.3754 0.0021 179.8242 -178.8403 -1.8928 1.0425 -179.3142 -1.6011 178.5943 178.7164 -1.0882 -178.7094 2.0516 1.0013 -178.2377 -179.2499 0.536 0.5642 -179.6499 -0.4 -179.7845 178.8402 -0.5444 0.0723 179.8699 -179.7135 0.0841 -0.1492 -179.9461 179.2326 -0.5644 -0.7232 179.3132 179.463 -0.5006 0.7228 120.875 -119.1101 -179.456 -59.3038 60.7112 0.1753 -179.861 -179.4495 0.5141 119.9289 -119.83 0.3208 -60.4297 59.8115 179.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 13861 NPrTT= 69877 LenC2= 11364 LenP2D= 34760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.95D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00444 0.00678 0.00889 0.00904 0.01117 0.01308 0.01488 0.01507 0.01544 0.01634 0.01813 0.01973 0.01995 0.02036 0.02040 0.02070 0.02088 0.02099 0.02111 0.02113 0.02121 0.02140 0.02168 0.04906 0.05238 0.07359 0.07360 0.07420 0.07455 0.10125 0.10192 0.12706 0.14526 0.15383 0.15925 0.15976 0.15989 0.15998 0.15999 0.16000 0.16000 0.16008 0.16013 0.16031 0.16177 0.17156 0.19516 0.20801 0.21962 0.22127 0.22743 0.23549 0.23925 0.24741 0.24947 0.24995 0.25002 0.25015 0.25158 0.25196 0.25574 0.26055 0.27343 0.29880 0.31298 0.33167 0.33272 0.33467 0.33515 0.33518 0.33638 0.33663 0.33714 0.33802 0.34617 0.34785 0.34835 0.35525 0.40022 0.41381 0.41757 0.42309 0.42805 0.43065 0.43566 0.43826 0.44194 0.45400 0.45909 0.46402 0.47430 0.47633 0.49016 0.50273 0.52206 0.65561 0.98886 0.99039 RFO step: Lambda=-2.21082161D-08. 1 2 0.00117870 0.00000038 0.00000019 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.42690 3.05376 3.05967 3.46692 3.59419 2.36679 2.66493 1.93823 2.67234 2.65737 1.93490 2.59351 2.58554 2.56720 2.59177 2.65443 2.65481 2.66617 2.66584 2.06893 2.66984 2.06702 2.67168 2.06724 2.68105 2.85500 2.67841 2.85504 2.06897 2.06671 2.07972 2.08933 2.08939 2.08958 2.08951 2.07914 2.09879 1.92399 1.86414 1.77853 1.96640 1.81017 2.12751 1.96629 2.18921 2.23223 2.07308 1.96907 2.02935 2.02438 2.14777 2.00256 2.13247 2.14070 2.06483 2.07740 2.07119 2.07814 2.13377 2.14181 2.21554 1.92571 1.97009 2.08967 2.22299 2.08638 2.08483 2.11197 2.09226 2.08848 2.10240 2.10502 2.04593 2.13222 2.11289 2.03665 2.13362 2.10660 2.07963 2.09693 2.07122 2.10596 2.10596 1.91821 1.93887 1.93583 1.90069 1.89812 1.87089 1.93570 1.94040 1.91149 1.87208 1.89915 1.90408 -0.94502 2.21591 3.09038 -0.03187 1.04515 -2.07710 -3.10520 0.00677 -0.76392 2.34805 1.14529 -2.02592 -0.24657 2.87883 2.87312 -0.28466 -0.34767 2.81096 2.64071 -0.48384 2.90160 -0.26927 -0.09436 3.01795 3.13136 0.02176 0.00752 -3.13848 3.14155 -0.03399 0.01695 -3.13090 -0.06552 3.10075 3.10786 -0.00906 -3.09976 0.05568 0.01250 -3.11524 -3.11951 0.01778 -0.00152 3.13577 -0.00537 -3.13769 3.12191 -0.01042 0.00838 -3.14046 -3.12884 0.00550 -0.00490 -3.13916 3.12735 -0.00692 -0.02141 3.13020 3.12481 -0.00676 0.01303 2.11775 -2.08650 -3.13304 -1.02833 1.05061 0.00858 3.14015 -3.12640 0.00517 2.09511 -2.10673 -0.00124 -1.05282 1.02852 3.13401 -0.00005 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00002 0.00006 0.00002 0.00016 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00009 -0.00001 0.00003 0.00012 -0.00013 -0.00002 0.00014 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0.00013 0.00008 0.00006 0.00039 0.00038 0.00050 0.00056 0.00021 0.00027 0.00000 -0.00007 0.00003 0.00003 -0.00003 0.00004 0.00002 -0.00008 -0.00015 0.00001 -0.00013 0.00003 0.00015 -0.00001 0.00012 -0.00004 0.00001 0.00013 -0.00014 -0.00002 -0.00017 -0.00007 0.00000 0.00009 0.00009 0.00011 -0.00003 -0.00002 0.00006 0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00025 -0.00026 -0.00028 -0.00024 -0.00026 -0.00028 -0.00005 -0.00005 0.00006 0.00006 -0.00045 -0.00046 -0.00041 -0.00055 -0.00057 -0.00051 -0.00019 -0.00003 0.00003 -0.00004 0.00025 -0.00003 0.00009 0.00000 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00001 -0.00005 0.00016 -0.00012 -0.00002 0.00014 0.00016 -0.00004 -0.00003 -0.00003 0.00000 -0.00006 -0.00004 0.00010 0.00000 0.00011 -0.00012 -0.00003 0.00001 0.00003 -0.00003 0.00009 -0.00005 -0.00009 0.00007 0.00003 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00004 0.00002 0.00005 0.00015 0.00007 0.00017 0.00006 0.00016 0.00025 0.00013 0.00019 0.00008 0.00025 0.00014 -0.00020 -0.00020 -0.00031 -0.00031 0.00009 0.00009 0.00084 0.00084 0.00108 0.00108 0.00037 0.00037 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00033 -0.00016 -0.00020 -0.00003 0.00025 0.00005 0.00013 -0.00007 0.00009 0.00016 -0.00008 -0.00001 -0.00012 -0.00009 0.00008 0.00012 0.00008 0.00008 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00036 -0.00039 -0.00040 -0.00034 -0.00037 -0.00037 -0.00001 -0.00002 0.00004 0.00003 -0.00070 -0.00070 -0.00064 -0.00075 -0.00075 -0.00069 3.42670 3.05373 3.05970 3.46688 3.59444 2.36676 2.66502 1.93823 2.67228 2.65733 1.93490 2.59352 2.58551 2.56717 2.59178 2.65447 2.65479 2.66620 2.66585 2.06893 2.66983 2.06704 2.67169 2.06724 2.68108 2.85499 2.67840 2.85503 2.06898 2.06672 2.07973 2.08934 2.08939 2.08960 2.08952 2.07914 2.09881 1.92394 1.86410 1.77853 1.96636 1.81032 2.12739 1.96627 2.18935 2.23238 2.07304 1.96904 2.02933 2.02438 2.14770 2.00252 2.13257 2.14070 2.06494 2.07728 2.07116 2.07814 2.13380 2.14177 2.21562 1.92566 1.97000 2.08974 2.22302 2.08644 2.08479 2.11195 2.09225 2.08850 2.10240 2.10503 2.04594 2.13220 2.11288 2.03666 2.13362 2.10660 2.07964 2.09692 2.07122 2.10595 2.10597 1.91822 1.93886 1.93585 1.90067 1.89813 1.87087 1.93568 1.94044 1.91150 1.87206 1.89911 1.90411 -0.94496 2.21606 3.09045 -0.03171 1.04522 -2.07694 -3.10495 0.00691 -0.76372 2.34813 1.14554 -2.02579 -0.24677 2.87863 2.87281 -0.28498 -0.34758 2.81105 2.64155 -0.48299 2.90268 -0.26819 -0.09400 3.01832 3.13136 0.02175 0.00752 -3.13846 3.14156 -0.03398 0.01695 -3.13095 -0.06585 3.10059 3.10765 -0.00909 -3.09952 0.05573 0.01263 -3.11531 -3.11942 0.01794 -0.00160 3.13576 -0.00549 -3.13778 3.12199 -0.01030 0.00847 -3.14038 -3.12883 0.00551 -0.00488 -3.13914 3.12734 -0.00693 -0.02140 3.13022 3.12480 -0.00676 0.01267 2.11736 -2.08690 -3.13339 -1.02870 1.05023 0.00857 3.14014 -3.12635 0.00521 2.09441 -2.10744 -0.00189 -1.05357 1.02777 3.13332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003843 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.161501e-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 R35 R36 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 11 3 4 6 10 13 13 23 13 14 27 14 17 14 18 11 12 15 16 24 19 25 19 26 20 21 20 22 28 29 30 31 32 33 34 35 1.8134 1.616 1.6191 1.8346 1.902 1.2525 1.4102 1.0257 1.4141 1.4062 1.0239 1.3724 1.3682 1.3585 1.3715 1.4047 1.4049 1.4109 1.4107 1.0948 1.4128 1.0938 1.4138 1.0939 1.4188 1.5108 1.4174 1.5108 1.0949 1.0937 1.1005 1.1056 1.1057 1.1058 1.1057 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 6 2 2 13 13 13 14 14 14 2 2 11 1 1 10 10 10 16 5 5 6 7 7 8 11 11 19 12 12 19 8 8 20 9 9 20 15 15 16 17 17 18 17 17 17 30 30 31 18 18 18 33 33 34 2 2 2 2 2 2 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 10 6 10 10 13 23 23 14 27 27 17 18 11 12 12 10 15 15 16 24 24 6 7 7 8 9 9 19 25 25 19 26 26 20 21 21 20 22 22 16 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.2521 110.2365 106.8071 101.9024 112.6665 103.7149 121.8972 112.6602 125.4323 127.8971 118.7788 112.8196 116.2734 115.9886 123.0579 114.7381 122.1814 122.653 118.3061 119.0262 118.6706 119.0684 122.2561 122.7165 126.941 110.3351 112.8779 119.7294 127.368 119.5405 119.452 121.007 119.8776 119.6614 120.4589 120.6087 117.2233 122.1674 121.06 116.6916 122.2474 120.6994 119.1542 120.1451 118.6722 120.6625 120.6628 109.9053 111.0893 110.915 108.9018 108.7545 107.1938 110.9072 111.1765 109.5203 107.2621 108.8134 109.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 6 6 2 2 23 23 14 14 27 27 13 13 27 27 17 17 14 14 18 18 14 14 2 2 12 12 2 2 11 11 1 1 10 10 10 10 24 24 11 11 25 25 12 12 26 26 8 8 21 21 8 8 8 20 20 20 9 9 22 22 9 9 9 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 14 14 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 13 23 13 23 13 23 11 12 11 12 11 12 5 7 5 7 5 6 5 6 8 9 8 9 7 9 20 21 7 8 20 22 1 15 1 15 16 24 16 24 19 25 19 25 19 26 19 26 16 28 16 28 15 28 15 28 18 29 18 29 30 31 32 30 31 32 17 29 17 29 33 34 35 33 34 -54.1455 126.9625 177.0658 -1.8262 59.8829 -119.0092 -177.9147 0.3882 -43.7693 134.5335 65.6202 -116.0769 -14.1276 164.9449 164.6175 -16.3099 -19.9202 161.0561 151.3018 -27.7219 166.2493 -15.428 -5.4067 172.916 179.414 1.2467 0.4309 -179.8217 179.9974 -1.9472 0.9713 -179.3874 -3.7542 177.6599 178.067 -0.5189 -177.6034 3.1903 0.716 -178.4903 -178.7348 1.0189 -0.0871 179.6667 -0.3076 -179.7766 178.872 -0.5969 0.4804 -179.9351 -179.2694 0.3151 -0.2805 -179.8609 179.1841 -0.3963 -1.2267 179.3475 179.0387 -0.3871 0.7467 121.3379 -119.5477 -179.5102 -58.919 60.1955 0.4917 179.9175 -179.1293 0.2965 120.0411 -120.7068 -0.0712 -60.3222 58.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6820999999998 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302024 0.000000 4.625079 1.437086 0.000000 2.831612 1.441013 2.495829 0.000000 5.248013 3.019408 3.159518 4.317769 0.000000 3.976633 1.758397 2.586854 2.477130 2.285296 0.000000 5.950641 4.042331 4.456673 4.836463 2.350784 2.380120 0.000000 8.086730 6.391422 6.696098 7.151834 4.247979 4.723121 2.352140 0.000000 6.900176 5.565203 5.983703 6.571329 2.919748 4.198912 2.410511 2.451269 0.000000 2.730623 1.723687 2.593923 2.627656 3.067446 2.749122 4.647973 6.884066 5.452930 0.000000 1.723990 2.776914 3.872546 3.097163 4.161488 3.625280 5.470641 7.622327 6.080233 1.397109 0.000000 4.017271 2.668806 2.909400 3.868108 2.778163 3.481255 4.885631 6.940928 5.241829 1.408309 2.405996 0.000000 4.958352 2.781199 3.204095 3.814356 1.210448 1.409540 1.435344 3.696321 2.930521 3.283996 4.254159 3.492047 0.000000 6.926549 5.274257 5.648389 6.150419 2.969469 3.684616 1.410778 1.384726 1.373452 5.587017 6.324593 5.597907 2.515358 0.000000 2.662708 4.066766 4.994398 4.486822 4.873947 4.823793 6.374882 8.356617 6.506365 2.442454 1.399491 2.796520 5.190249 7.011627 0.000000 4.505929 3.985516 4.278123 5.047327 3.744906 4.708253 5.870073 7.729741 5.718694 2.439125 2.783368 1.395493 4.574151 6.352781 2.423467 0.000000 9.121904 7.592456 7.890371 8.408646 5.193307 5.959639 3.595791 1.363680 2.794268 7.906507 8.582394 7.832956 4.836622 2.338919 9.165565 8.457385 0.000000 8.107917 6.921975 7.302859 7.930274 4.189935 5.560944 3.634643 2.790386 1.366846 6.716032 7.269528 6.396442 4.287886 2.331712 7.543678 6.694833 2.420467 0.000000 3.970642 4.536970 5.151121 5.296062 4.695229 5.266852 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6820999999998 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422787 0.000000 4.988193 1.615979 0.000000 3.292825 1.619109 2.805220 0.000000 4.661257 3.113784 3.338666 4.579724 0.000000 3.502798 1.834616 2.833402 2.685630 2.338075 0.000000 5.133643 4.051699 4.572182 4.968296 2.386905 2.318310 0.000000 7.131618 6.354031 6.739662 7.178319 4.330890 4.600528 2.315511 0.000000 6.192829 5.742803 6.173328 6.898113 2.978697 4.257179 2.391169 2.447912 0.000000 2.830263 1.901963 2.829537 2.934697 3.173443 2.939027 4.789250 7.047620 5.783717 0.000000 1.813435 2.916369 4.153317 3.451961 3.923181 3.529864 5.230433 7.378854 6.019006 1.404664 0.000000 4.144764 2.797751 2.969527 4.028639 3.407907 3.919000 5.487581 7.660977 6.166947 1.404863 2.459420 0.000000 4.300643 2.844062 3.384888 4.027636 1.252451 1.410221 1.414141 3.670487 2.965265 3.436964 4.048476 4.080799 0.000000 6.093638 5.346010 5.783536 6.335223 3.054401 3.662965 1.406218 1.372425 1.358505 5.819107 6.151626 6.379293 2.533812 0.000000 2.775887 4.215363 5.245752 4.800420 4.733323 4.822478 6.268996 8.290046 6.618774 2.426282 1.410878 2.837839 5.103798 7.000170 0.000000 4.643046 4.131463 4.367170 5.226854 4.316667 5.112890 6.485582 8.543454 6.755341 2.421856 2.830267 1.410701 5.129541 7.202323 2.456495 0.000000 8.194940 7.611839 7.962539 8.494648 5.301715 5.878536 3.568903 1.368209 2.806563 8.142885 8.407492 8.670063 4.837664 2.327649 9.187720 9.430395 0.000000 7.402071 7.111703 7.488063 8.262467 4.268990 5.615753 3.616718 2.796346 1.371506 7.082552 7.251675 7.386925 4.327334 2.315047 7.723187 7.852560 2.439541 0.000000 4.097455 4.687430 5.323724 5.536190 4.897472 5.479846 6.826614 8.829388 6.964090 2.789010 2.439712 2.444572 5.564000 7.482321 1.412818 1.413790 9.670338 8.011809 0.000000 8.347692 7.972171 8.319198 9.008717 5.301288 6.336699 4.102519 2.421076 2.428122 8.188424 8.383067 8.577285 5.130979 2.698141 8.965739 9.149823 1.418751 1.417352 9.333036 0.000000 9.414996 8.795868 9.113038 9.550062 6.692491 7.034044 4.772171 2.458810 4.316669 9.491648 9.763327 10.067236 6.123581 3.706487 10.603793 10.886060 1.510803 3.845839 11.135733 2.564704 0.000000 7.913580 7.864565 8.221518 9.109713 4.897853 6.565264 4.845765 4.306427 2.454618 7.491383 7.566239 7.615782 5.257858 3.688901 7.768608 7.819524 3.846735 1.510824 7.894657 2.564497 5.128576 0.000000 3.458329 2.422339 3.563377 2.642138 3.270919 1.025670 2.561435 4.626068 4.682997 3.632134 3.974776 4.770050 2.172054 3.904844 5.317431 5.933818 5.939974 5.986987 6.156706 6.553621 6.961831 7.044325 0.000000 4.989785 2.840153 2.392422 4.198530 3.389615 4.031048 5.512243 7.646797 6.297901 2.160294 3.436916 1.094833 4.119136 6.424052 3.931943 2.199393 8.672592 7.511537 3.451928 8.638952 10.027187 7.810344 4.948410 0.000000 2.881604 5.084520 6.243871 5.470180 5.547574 5.523172 6.855348 8.757263 7.083807 3.416677 2.169017 3.931602 5.819139 7.505745 1.093821 3.451901 9.594312 8.107262 2.187389 9.332540 10.988650 8.086645 5.881672 5.025524 0.000000 5.736799 4.967211 4.906286 6.130927 4.911760 5.974431 7.208849 9.183585 7.311419 3.415063 3.924173 2.171213 5.864112 7.841649 3.448169 1.093936 10.006984 8.326557 2.182544 9.646744 11.471956 8.173284 6.854144 2.536516 4.358324 0.000000 5.439818 4.244055 4.765046 4.895372 3.233878 2.489834 1.023907 2.361028 3.260009 5.302751 5.756924 6.107664 2.107688 2.035352 6.913034 7.207903 3.725595 4.348558 7.558559 4.562169 4.669422 5.688744 2.390630 6.082801 7.481509 7.965542 0.000000 4.944056 5.781981 6.372085 6.598321 5.806305 6.532197 7.754896 9.659469 7.658669 3.883844 3.427441 3.437775 6.536559 8.301558 2.168380 2.179951 10.413390 8.599150 1.094854 9.961165 11.897698 8.307567 7.199794 4.364289 2.509737 2.518166 8.530059 0.000000 9.329652 9.047713 9.370697 10.096196 6.310975 7.425323 5.196042 3.410696 3.416541 9.198977 9.357113 9.538851 6.207234 3.791774 9.860473 10.035587 2.188958 2.187698 10.189213 1.093657 2.801331 2.801592 7.638054 9.604094 10.183326 10.484389 5.632847 10.751900 0.000000 9.326315 8.571913 8.887146 9.189854 6.801097 6.813165 4.680500 2.518021 4.782146 9.465385 9.779541 10.121858 6.074729 3.886907 10.735511 11.049716 2.150793 4.589814 11.332896 3.460138 1.100543 5.981372 6.627986 10.047068 11.145245 11.682158 4.344516 12.162103 3.857685 0.000000 9.761988 9.493312 9.941724 10.181063 7.404752 7.691669 5.465488 3.205264 4.831475 10.092790 10.228652 10.729043 6.819463 4.361958 11.011466 11.479485 2.169566 4.209204 11.610826 2.885142 1.105626 5.346770 7.550738 10.778006 11.297649 12.099617 5.382992 12.327569 2.858562 1.794980 0.000000 10.285217 9.436157 9.592806 10.285164 7.185519 7.739070 5.456297 3.192849 4.839571 10.134188 10.500011 10.592453 6.742251 4.353565 11.312305 11.400353 2.167402 4.220366 11.738926 2.890682 1.105657 5.366409 7.757122 10.468192 11.750378 11.904400 5.401176 12.483287 2.867271 1.793355 1.779777 0.000000 8.858679 8.528067 8.704362 9.855097 5.458250 7.292288 5.522290 4.826701 3.192757 8.187778 8.383964 8.166926 5.924558 4.336816 8.562381 8.353120 4.221950 2.167401 8.549130 2.891776 5.367751 1.105760 7.833019 8.250344 8.944052 8.585684 6.342369 8.929178 2.870004 6.282318 5.646298 5.378289 0.000000 8.261713 8.602708 9.098479 9.753999 5.762226 7.249593 5.534603 4.827198 3.199559 8.157173 8.064210 8.367964 6.022855 4.348652 8.189710 8.491426 4.212734 2.170751 8.405107 2.886978 5.348968 1.105723 7.632100 8.662291 8.370009 8.886975 6.323855 8.746381 2.860324 6.262125 5.338166 5.646085 1.780720 0.000000 7.259538 7.278833 7.652742 8.574818 4.342310 6.159782 4.770402 4.764084 2.501623 6.698534 6.747547 6.739103 4.886138 3.856714 6.836845 6.831108 4.584571 2.145683 6.880043 3.455451 5.976174 1.100232 6.733447 6.993095 7.170705 7.160313 5.714377 7.249765 3.855598 6.733817 6.255341 6.276888 1.793847 1.796976 0.000000 0.4000405 0.1196341 0.1093304 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= 248 248 249 249 249 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 69877 LenC2= 11219 LenP2D= 34113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.97D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1803.61849197937 -1803.22332278323 0.395169196133 -1804.07833554968 -0.855012766448 -1804.21070345117 -0.132367901492 -1804.34790774427 -0.137204293101 -1804.38269758612 -0.034789841846 -1804.38664746556 -0.003949879441 -1804.38708208254 -0.000434616979 -1804.38718173075 -0.000099648210 -1804.38718468661 -0.000002955862 -1804.38719468846 -0.000010001850 -1804.38719431569 0.000000372767 -1804.38719498648 -0.000000670790 -1804.38719521758 -0.000000231093 -1804.38719529024 -0.000000072660 -1804.38719529358 -0.000000003348 -1804.38719529375 -0.000000000165 -1804.38719529379 -0.000000000044 -1804.38719529380 -0.000000000005 -1804.38719529 19 1.799677390932e+03 -8.407725365942e+03 2.723623798704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72508135e+00 -1.79095138e+00 9.41349549e-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 35 17 16 8 8 8 7 7 7 7 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 -0.010680021 0.022390363 0.039362862 0.072690704 -0.077801133 0.051784279 -0.004984837 0.028914482 -0.191064371 -0.089903157 0.120663677 0.113792271 -0.005928884 -0.049785558 -0.039416935 0.051505434 0.005002061 0.018028715 -0.005034895 -0.003256409 0.001133932 -0.016061805 0.001864677 -0.001705872 -0.007373308 0.013593348 -0.000469170 -0.010346261 -0.065249327 -0.001056847 0.002279384 -0.009275879 -0.007865531 0.006334623 0.004421371 -0.017625824 0.012868086 0.046280174 0.032664974 0.012200927 -0.003806527 0.002758547 -0.001579070 -0.006685907 0.000391662 0.001698063 -0.004407685 -0.007131052 -0.006208843 0.003386585 0.000292578 -0.006459446 0.005937134 -0.000709799 -0.002516967 -0.009848296 0.002211681 0.001241218 -0.000458651 -0.000744187 0.010331470 0.011333548 0.000403088 -0.007523599 -0.014129878 -0.000379911 -0.007747426 -0.002712330 -0.001980066 -0.004611556 -0.000302369 0.005659243 -0.000816490 0.001464282 0.002154285 0.000739480 -0.000853016 -0.002124453 0.001282278 -0.005452227 -0.000549232 -0.000713824 -0.002084932 0.000735724 0.005485253 -0.003558146 0.000412888 -0.003757475 -0.002172633 -0.000155546 0.002666853 -0.002537908 0.002507165 0.002627905 -0.002467866 -0.002093921 0.003562577 -0.001452413 -0.002079023 0.003503796 -0.001653150 0.002761209 0.001229814 0.004700538 0.000096638 0.191064371 0.031829363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1804.47036139843 -1804.47037733296 -0.000015934530 -1804.47037682113 0.000000511834 -1804.47037744441 -0.000000623279 -1804.47037750724 -0.000000062831 -1804.47037753321 -0.000000025967 -1804.47037753538 -0.000000002171 -1804.47037753557 -0.000000000197 -1804.47037753557 0.000000000009 -1804.47037754 9 1.797792532540e+03 -8.305298920575e+03 2.673867860392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845119. IVT= 227696 IEndB= 227696 NGot= 939524096 MDV= 345774570 LenX= 345774570 LenY= 345705485 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74385 1.22399 0.97499 1.00961 1.09488 0.92429 1.80141 1.79713 1.78862 0.22761 0.22749 0.22834 0.90404 0.85461 0.74455 0.94219 0.83139 0.68432 0.74104 1.22737 0.97795 1.00495 1.14441 0.57365 1.79487 1.79815 1.79705 0.21036 0.20863 0.20781 0.66294 0.71792 0.71366 0.47097 0.44284 0.28489 1.13287 0.85884 0.98424 1.01358 1.20519 1.24544 0.80994 0.47949 0.48887 0.27140 1.13289 0.85885 0.98276 1.01675 1.13901 1.02007 1.09906 0.45230 0.38211 0.43175 1.13254 0.85913 0.97896 0.85456 1.29256 1.04692 1.03675 0.41019 0.26673 0.32652 1.15934 0.83098 0.81814 0.83046 0.89976 1.07528 1.07676 0.24572 0.35861 0.40046 1.15913 0.83116 0.82587 0.72154 0.96266 0.99482 1.17191 0.11143 0.17953 0.45672 1.15974 0.83033 0.88626 0.73843 0.91845 1.13831 0.87862 -0.06812 0.31296 0.30351 1.15975 0.83027 0.89154 0.73720 1.09985 0.96640 0.86711 0.19324 -0.01739 0.28473 1.17443 0.81385 0.74764 0.56081 0.85075 0.79015 0.92895 0.23396 -0.00929 -0.18437 1.17446 0.81391 0.74261 0.71504 0.83524 0.87911 0.82927 0.19851 0.03263 -0.07058 1.17441 0.81403 0.76092 0.54935 0.76091 0.89214 0.95431 0.16456 -0.01673 0.16763 1.17449 0.81443 0.79409 0.11764 0.83832 0.84030 0.80771 0.07704 0.05326 0.11803 1.17438 0.81432 0.78180 0.26308 0.85613 0.88710 0.80029 0.06522 0.21085 0.18786 1.17439 0.81409 0.75731 0.51466 0.78582 0.87173 0.95410 0.19042 -0.01178 0.14761 1.17441 0.81416 0.75751 0.52688 0.77695 0.89562 0.93410 0.20990 0.06492 0.06386 1.17450 0.81406 0.77665 0.33459 0.88333 0.92266 0.72302 -0.10987 0.03459 0.20100 1.17451 0.81405 0.77826 0.33372 0.88095 0.92778 0.71890 0.01899 -0.10882 0.20602 1.17444 0.81415 0.76095 0.52825 0.76614 0.92022 0.90984 0.21952 0.15073 -0.03882 1.17430 0.81409 0.74735 0.52610 0.92967 0.91053 0.80371 0.18879 0.05229 0.25429 1.17418 0.81430 0.72520 0.72196 0.89207 0.92278 0.92506 0.16998 0.22392 0.20623 1.17418 0.81430 0.72533 0.72221 0.95506 0.86154 0.92388 0.25629 0.14279 0.20142 0.47831 0.16704 0.50261 0.19556 0.50967 0.22554 0.51299 0.23888 0.48547 0.17796 0.51349 0.24412 0.51219 0.24636 0.50686 0.23813 0.50599 0.26064 0.50573 0.25839 0.50580 0.26021 0.50627 0.26337 0.50585 0.22837 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S O O O N N N N 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 -0.003318 1.020554 -0.489867 -0.515541 -0.204859 -0.695503 -0.414743 -0.098478 -0.012712 0.093136 -0.150180 -0.221527 0.364695 -0.041022 -0.198347 -0.218290 0.245458 0.255641 -0.205421 -0.401123 -0.775710 -0.777018 0.354649 0.301825 0.264787 0.248125 0.336567 0.242395 0.241445 0.255003 0.233374 0.235878 0.233993 0.230359 0.265774 0.00000 1.56943416e+00 -1.77208335e+00 1.07441149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9891 -4.5042 2.7309 6.6074 -115.1600 -135.0396 -145.4309 20.3035 1.0812 3.4860 16.7168 -3.1628 -13.5541 20.3035 1.0812 3.4860 262.6311 -98.6921 -59.6631 48.8635 -137.5176 -16.7927 25.6264 -35.6088 -10.7581 -3.6431 -9087.3779 -2213.9993 -1164.9654 248.9952 110.7076 164.5471 55.7315 -3.5336 74.2113 -1949.3030 -1850.8505 -564.0092 5.8957 -5.2004 65.9955 0 -1804.4703775 9.768E-9 1.679E-5 12.428567,-2.3514448,-10.0771221,15.0951394,0.8038124,2.5917842 C01 [X(C13H13Cl1N4O3S1)] 1.5694342 -1.7720833 1.0744115 @ -0.000007387 -0.000027627 -0.000043179 0.000011629 0.000056054 -0.000018781 0.000001189 -0.000002534 0.000023905 0.000006695 -0.000022012 -0.000010262 -0.000004617 0.000013807 0.000012501 -0.000019661 0.000004950 0.000010031 0.000001986 -0.000000739 -0.000007659 -0.000000572 0.000002153 0.000005683 0.000003095 0.000006857 -0.000004024 -0.000025395 -0.000064147 -0.000012507 0.000011941 0.000055006 0.000090460 0.000014810 0.000003332 0.000004038 0.000019410 -0.000027822 -0.000017969 0.000003822 -0.000007440 -0.000010571 0.000001779 -0.000014145 -0.000036313 -0.000006317 -0.000002977 0.000000767 -0.000012716 0.000010286 0.000001702 0.000001763 -0.000000112 -0.000005517 0.000000440 -0.000002766 0.000017973 -0.000000831 -0.000004224 0.000000285 -0.000001542 0.000004198 -0.000008679 -0.000003409 0.000001480 0.000010202 -0.000000789 0.000006951 -0.000005173 -0.000001561 0.000000445 0.000002915 0.000001066 0.000001004 0.000009470 -0.000000094 -0.000002686 0.000003930 -0.000001939 0.000001292 -0.000000864 0.000001616 -0.000000298 0.000005635 0.000000924 0.000002504 -0.000002871 -0.000000708 0.000002443 -0.000005573 -0.000001767 0.000003373 -0.000002678 0.000000911 -0.000000592 -0.000002387 -0.000002085 0.000001628 -0.000003475 0.000007088 0.000001366 -0.000003078 0.000001226 0.000000990 0.000002061 327.6820999999998 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182458 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13ClN4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.6820999999998 0 1 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19710.inp" -scrdir="/scratch/" chk=000182458-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182458 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 35 32 16 16 16 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000032 0.084694 0.028843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.310935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.1680674871 262 604 262 88 88 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6820999999998 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.422787 0.000000 4.988193 1.615979 0.000000 3.292825 1.619109 2.805219 0.000000 4.661258 3.113785 3.338667 4.579724 0.000000 3.502798 1.834617 2.833402 2.685630 2.338075 0.000000 5.133643 4.051699 4.572182 4.968295 2.386905 2.318309 0.000000 7.131618 6.354031 6.739662 7.178320 4.330890 4.600527 2.315512 0.000000 6.192829 5.742802 6.173327 6.898113 2.978696 4.257179 2.391169 2.447912 0.000000 2.830263 1.901963 2.829537 2.934696 3.173444 2.939027 4.789250 7.047621 5.783717 0.000000 1.813436 2.916369 4.153317 3.451960 3.923180 3.529863 5.230433 7.378854 6.019005 1.404664 0.000000 4.144765 2.797751 2.969528 4.028639 3.407908 3.919001 5.487582 7.660977 6.166947 1.404863 2.459420 0.000000 4.300644 2.844063 3.384889 4.027636 1.252451 1.410221 1.414141 3.670487 2.965265 3.436964 4.048476 4.080799 0.000000 6.093638 5.346010 5.783536 6.335223 3.054401 3.662965 1.406218 1.372426 1.358505 5.819107 6.151625 6.379294 2.533812 0.000000 2.775888 4.215363 5.245752 4.800420 4.733323 4.822478 6.268996 8.290046 6.618773 2.426282 1.410879 2.837839 5.103798 7.000170 0.000000 4.643047 4.131463 4.367170 5.226854 4.316668 5.112890 6.485582 8.543454 6.755341 2.421856 2.830267 1.410701 5.129542 7.202323 2.456495 0.000000 8.194939 7.611839 7.962539 8.494648 5.301714 5.878535 3.568902 1.368208 2.806563 8.142885 8.407491 8.670063 4.837663 2.327648 9.187720 9.430395 0.000000 7.402071 7.111703 7.488063 8.262467 4.268990 5.615752 3.616718 2.796346 1.371507 7.082552 7.251674 7.386926 4.327334 2.315047 7.723187 7.852560 2.439541 0.000000 4.097456 4.687430 5.323724 5.536190 4.897472 5.479846 6.826615 8.829388 6.964090 2.789010 2.439713 2.444572 5.564000 7.482321 1.412819 1.413790 9.670338 8.011809 0.000000 8.347692 7.972172 8.319199 9.008717 5.301288 6.336699 4.102520 2.421076 2.428122 8.188425 8.383066 8.577286 5.130979 2.698141 8.965739 9.149823 1.418751 1.417352 9.333037 0.000000 9.414997 8.795868 9.113038 9.550063 6.692491 7.034044 4.772172 2.458810 4.316670 9.491648 9.763326 10.067237 6.123581 3.706487 10.603793 10.886061 1.510804 3.845840 11.135734 2.564705 0.000000 7.913580 7.864565 8.221518 9.109713 4.897852 6.565263 4.845766 4.306427 2.454618 7.491383 7.566238 7.615782 5.257857 3.688901 7.768608 7.819525 3.846736 1.510824 7.894656 2.564497 5.128577 0.000000 3.458329 2.422339 3.563377 2.642138 3.270919 1.025669 2.561434 4.626068 4.682997 3.632134 3.974776 4.770050 2.172054 3.904844 5.317432 5.933818 5.939973 5.986986 6.156707 6.553621 6.961831 7.044325 0.000000 4.989786 2.840154 2.392422 4.198529 3.389616 4.031049 5.512244 7.646797 6.297901 2.160294 3.436916 1.094833 4.119137 6.424052 3.931944 2.199393 8.672592 7.511538 3.451928 8.638953 10.027188 7.810345 4.948410 0.000000 2.881605 5.084520 6.243871 5.470181 5.547574 5.523172 6.855348 8.757263 7.083806 3.416677 2.169018 3.931602 5.819139 7.505745 1.093821 3.451901 9.594311 8.107262 2.187389 9.332540 10.988651 8.086645 5.881672 5.025524 0.000000 5.736800 4.967212 4.906287 6.130927 4.911761 5.974432 7.208850 9.183586 7.311419 3.415063 3.924173 2.171213 5.864112 7.841649 3.448168 1.093935 10.006984 8.326558 2.182543 9.646745 11.471957 8.173284 6.854145 2.536517 4.358323 0.000000 5.439818 4.244055 4.765046 4.895372 3.233878 2.489833 1.023906 2.361028 3.260009 5.302751 5.756924 6.107664 2.107688 2.035351 6.913034 7.207903 3.725594 4.348558 7.558560 4.562169 4.669422 5.688744 2.390630 6.082802 7.481509 7.965543 0.000000 4.944056 5.781981 6.372086 6.598321 5.806305 6.532197 7.754896 9.659470 7.658669 3.883844 3.427441 3.437775 6.536559 8.301558 2.168380 2.179952 10.413390 8.599150 1.094854 9.961165 11.897698 8.307567 7.199794 4.364289 2.509737 2.518166 8.530059 0.000000 9.329652 9.047713 9.370696 10.096195 6.310975 7.425322 5.196042 3.410695 3.416541 9.198977 9.357112 9.538851 6.207233 3.791774 9.860473 10.035587 2.188958 2.187698 10.189213 1.093656 2.801331 2.801593 7.638054 9.604094 10.183326 10.484390 5.632846 10.751900 0.000000 9.326315 8.571913 8.887146 9.189854 6.801097 6.813165 4.680500 2.518021 4.782146 9.465386 9.779540 10.121858 6.074729 3.886907 10.735511 11.049716 2.150793 4.589814 11.332896 3.460137 1.100542 5.981372 6.627985 10.047069 11.145245 11.682159 4.344516 12.162103 3.857685 0.000000 9.761988 9.493313 9.941724 10.181063 7.404752 7.691669 5.465489 3.205264 4.831476 10.092791 10.228652 10.729044 6.819463 4.361959 11.011466 11.479486 2.169567 4.209204 11.610827 2.885142 1.105625 5.346771 7.550738 10.778007 11.297649 12.099618 5.382992 12.327570 2.858562 1.794980 0.000000 10.285217 9.436157 9.592806 10.285165 7.185519 7.739070 5.456297 3.192849 4.839572 10.134189 10.500011 10.592454 6.742251 4.353565 11.312305 11.400353 2.167402 4.220366 11.738926 2.890682 1.105657 5.366409 7.757122 10.468192 11.750378 11.904401 5.401177 12.483287 2.867270 1.793355 1.779776 0.000000 8.858679 8.528067 8.704361 9.855097 5.458249 7.292287 5.522290 4.826701 3.192756 8.187777 8.383963 8.166926 5.924557 4.336815 8.562380 8.353120 4.221950 2.167401 8.549130 2.891776 5.367752 1.105760 7.833018 8.250344 8.944052 8.585684 6.342368 8.929178 2.870004 6.282317 5.646298 5.378289 0.000000 8.261713 8.602708 9.098479 9.753999 5.762225 7.249592 5.534603 4.827197 3.199559 8.157173 8.064209 8.367964 6.022854 4.348652 8.189710 8.491426 4.212734 2.170750 8.405107 2.886978 5.348968 1.105723 7.632099 8.662292 8.370009 8.886975 6.323854 8.746381 2.860324 6.262125 5.338166 5.646084 1.780720 0.000000 7.259538 7.278833 7.652742 8.574818 4.342310 6.159781 4.770402 4.764083 2.501623 6.698534 6.747547 6.739104 4.886137 3.856713 6.836845 6.831108 4.584571 2.145683 6.880043 3.455451 5.976175 1.100232 6.733446 6.993095 7.170705 7.160314 5.714377 7.249765 3.855598 6.733817 6.255341 6.276888 1.793847 1.796976 0.000000 C13H13ClN4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.6820999999998 AuxInfo=1/0/N:21,22,19,16,15,12,20,17,18,11,10,14,13,1,8,9,7,6,5,3,4,2/E:(1,2)(8,9)(15,16)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,19.1,20.1,21.1/rA:35ClSO1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;s2;;s2;;;;s2;s1s10;s10;s5s6s7;s7s8s9;s11;s12;s8;s9;s15s16;s17s18;s17;s18;s6;s12;s15;s16;s7;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4000405 0.1196341 0.1093304 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= 13861 NPrTT= 69877 LenC2= 11219 LenP2D= 34113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.97D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1803.65114556005 -1802.62550533179 1.025640228263 -1803.74553960578 -1.120034273993 -1802.73756483897 1.007974766812 -1804.39660994608 -1.659045107115 -1804.37013134403 0.026478602057 -1804.40426591525 -0.034134571222 -1804.46843969958 -0.064173784330 -1804.47009372896 -0.001654029378 -1804.47031498131 -0.000221252356 -1804.47036191421 -0.000046932896 -1804.47037048016 -0.000008565955 -1804.47036927285 0.000001207316 -1804.47036848517 0.000000787679 -1804.47036937897 -0.000000893804 -1804.47036968014 -0.000000301168 -1804.47036993590 -0.000000255764 -1804.47036994183 -0.000000005929 -1804.47036994259 -0.000000000760 -1804.47036994265 -0.000000000057 -1804.47036994265 0.000000000005 -1804.47036994 21 1.797792568002e+03 -8.305298657798e+03 2.673867652366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628064. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 4.67D+02 9.12D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.11D+02 2.27D+00. 105 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.15D+00 1.23D-01. 105 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.13D-03 3.74D-03. 90 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.92D-07 4.74D-05. 24 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.40D-11 4.62D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.11D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 537 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.087 12.089 225.924 -13.201 -14.203 170.744 404.137 17.016 464.321 -24.072 -57.718 401.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3009.100S 2017-10-17T04:32:49.000+02:00 -100.72680 -88.32804 -18.78050 -18.77816 -18.75262 -14.05510 -14.05350 -14.01268 -14.00754 -10.05503 -10.01686 -10.00174 -9.97950 -9.97107 -9.96903 -9.94579 -9.94497 -9.94345 -9.93870 -9.92072 -9.90486 -9.90010 -9.20569 -7.91774 -7.03187 -7.01759 -7.01703 -5.93724 -5.93661 -5.93488 -1.00153 -0.97906 -0.93300 -0.89830 -0.87165 -0.84102 -0.83477 -0.83120 -0.78732 -0.73981 -0.72981 -0.69810 -0.68587 -0.66299 -0.64634 -0.62014 -0.58344 -0.57399 -0.56868 -0.55311 -0.52095 -0.50914 -0.49220 -0.47268 -0.47161 -0.45213 -0.44470 -0.43337 -0.42609 -0.42001 -0.41230 -0.40803 -0.39562 -0.38504 -0.38051 -0.37660 -0.37428 -0.36640 -0.36146 -0.35669 -0.35284 -0.34662 -0.33802 -0.31224 -0.29617 -0.29053 -0.28078 -0.27544 -0.27070 -0.26491 -0.26233 -0.25625 -0.25074 -0.24649 -0.24422 -0.22989 -0.22233 -0.20552 -0.10548 -0.09233 -0.07396 -0.07181 -0.07045 -0.04623 -0.03058 -0.01793 -0.00040 0.01354 0.04683 0.06498 0.07063 0.08681 0.08950 0.09977 0.10196 0.10611 0.11479 0.12036 0.12316 0.13353 0.14085 0.14799 0.15332 0.16674 0.17266 0.17729 0.18232 0.18640 0.21117 0.21489 0.21849 0.22438 0.23125 0.23348 0.24339 0.24817 0.24978 0.25450 0.25791 0.26205 0.27362 0.27759 0.28782 0.29634 0.30293 0.31149 0.31783 0.31968 0.32558 0.33355 0.33794 0.34152 0.35389 0.35451 0.35667 0.36485 0.36738 0.37475 0.37999 0.39023 0.39466 0.40763 0.41033 0.41533 0.42563 0.42881 0.43692 0.44073 0.44519 0.45396 0.46124 0.47565 0.48916 0.49963 0.50576 0.51451 0.53171 0.55652 0.56573 0.57032 0.57358 0.58018 0.59032 0.59148 0.60914 0.62057 0.62625 0.63783 0.64948 0.66235 0.67550 0.68392 0.68890 0.70432 0.71537 0.72323 0.73789 0.75264 0.75645 0.78775 0.79253 0.79960 0.81970 0.83042 0.83747 0.84689 0.85445 0.87914 0.88842 0.88967 0.89753 0.91325 0.92313 0.94184 0.95768 0.96307 0.98136 0.99843 1.00806 1.01338 1.04832 1.05833 1.06106 1.06651 1.07599 1.11355 1.12883 1.15287 1.18105 1.20742 1.21758 1.26081 1.27649 1.28131 1.29272 1.33732 1.42592 1.43014 1.45245 1.46360 1.58239 1.69851 5.05203 5.07229 5.11512 5.86679 5.88824 5.90513 7.36631 8.83112 22.23941 22.33071 22.39235 22.43850 22.49774 22.50510 22.53893 22.61413 22.62098 22.62487 22.63486 22.69282 22.74404 31.43235 31.46253 31.52245 31.53363 41.42933 41.44155 41.54259 191.61044 217.73317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl S O O O N N N N 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 -0.003377 1.020683 -0.489919 -0.515563 -0.204865 -0.695599 -0.414749 -0.098448 -0.012668 0.093099 -0.149973 -0.221646 0.364772 -0.041091 -0.198378 -0.218315 0.245362 0.255668 -0.205398 -0.401101 -0.775698 -0.777035 0.354650 0.301862 0.264805 0.248126 0.336563 0.242376 0.241463 0.255002 0.233369 0.235880 0.233996 0.230366 0.265784 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 19 20 21 22 Cl S O O O N N N N C C C C C C C C C C C C C -0.003377 1.020683 -0.489919 -0.515563 -0.204865 -0.340949 -0.078186 -0.098448 -0.012668 0.093099 -0.149973 0.080216 0.364772 -0.041091 0.066427 0.029811 0.245362 0.255668 0.036977 -0.159639 -0.051447 -0.046889 0.00000 -1.56104759e+00 1.85583491e+00 9.36261563e-01 2.65087021e+02 1.20886100e+01 2.25924263e+02 -1.32012612e+01 -1.42034050e+01 1.70744246e+02 -65.9888 -64.5780 -6.6200 -4.1251 -0.0015 -0.0008 0.0026 1.4069 12.7616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.9846 -64.5688 12.5813 15.9904 26.1956 46.8577 60.2118 87.8597 110.6210 121.4214 141.0282 153.6999 158.8223 191.1534 203.7654 220.7638 223.6697 229.2155 253.4983 271.9008 291.1654 300.7007 355.6033 372.1094 379.2894 427.3556 444.6448 448.0693 455.1718 512.1270 531.2922 547.0733 554.7436 577.9860 600.5483 628.9874 653.7852 685.0347 695.2545 697.8235 738.1040 767.3809 770.4084 794.0644 821.8869 872.6310 879.0417 902.7509 933.4449 959.3185 963.9794 967.2104 977.3771 996.7015 998.8607 1012.7152 1027.2299 1045.4647 1052.0906 1067.7240 1087.6763 1124.8768 1130.5290 1173.6243 1176.0017 1248.5124 1250.1369 1302.3615 1337.7188 1356.9478 1377.6131 1389.2075 1390.4627 1418.6008 1419.7354 1437.2447 1450.5653 1460.6124 1466.4027 1468.4969 1487.0081 1534.9523 1563.0566 1570.9593 1588.9679 1647.2396 2988.2803 2988.6813 3067.7149 3068.5097 3120.6712 3124.1200 3147.7080 3158.0612 3160.5518 3170.3107 3181.2638 3514.0952 3528.4736 1.0233 1.0171 4.7937 7.0956 6.3833 8.2207 6.9998 6.8405 6.1232 7.0187 12.9566 5.0816 3.7190 7.2259 9.6799 5.5593 6.3120 8.7823 6.6876 3.8809 5.7668 4.7129 4.9913 2.9112 1.9590 8.3900 5.2681 3.6784 4.4569 4.3195 5.9478 5.5138 3.6519 4.2646 2.1212 6.9163 1.8407 6.6799 6.9221 4.2832 6.4740 1.2381 5.0984 6.6405 15.1975 1.3508 1.2840 4.4952 6.3464 5.1897 2.5305 1.5535 7.2978 3.7788 1.3590 1.5090 3.0271 1.5631 1.6670 2.8279 2.5170 1.7312 1.8697 1.0686 1.6416 4.0053 1.4177 2.0990 3.0466 4.1085 7.8934 1.3153 1.3455 2.1606 2.7293 2.2865 1.3180 1.1796 1.0463 1.0463 2.3299 4.1222 5.6721 6.3099 7.2279 8.9753 1.0382 1.0381 1.0971 1.0972 1.0987 1.0986 1.0866 1.0904 1.0933 1.0948 1.1008 1.0794 1.0762 0.0026 0.0025 0.0004 0.0011 0.0026 0.0106 0.0150 0.0311 0.0441 0.0610 0.1518 0.0707 0.0553 0.1556 0.2368 0.1596 0.1861 0.2719 0.2532 0.1690 0.2880 0.2511 0.3719 0.2375 0.1660 0.9028 0.6137 0.4351 0.5440 0.6675 0.9892 0.9723 0.6621 0.8394 0.4507 1.6122 0.4636 1.8469 1.9714 1.2289 2.0781 0.4296 1.7829 2.4670 6.0485 0.6060 0.5846 2.1584 3.2580 2.8140 1.3854 0.8563 4.1074 2.2118 0.7989 0.9118 1.8820 1.0066 1.0872 1.8995 1.7544 1.2906 1.4079 0.8672 1.3376 3.6785 1.3054 2.0976 3.2122 4.4572 8.8261 1.4956 1.5327 2.5618 3.2413 2.7828 1.6340 1.4827 1.3256 1.3294 3.0354 5.7222 8.1647 9.1749 10.7521 14.3488 5.4622 5.4632 6.0831 6.0866 6.3039 6.3173 6.3434 6.4074 6.4345 6.4832 6.5637 7.8532 7.8946 0.7169 0.1610 0.2590 0.6498 1.0674 0.8984 3.8286 4.0193 4.0719 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