Gaussian 09 GINC-KIMIK2029 CBGUSER 000102831 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.18849999999986 0 1 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19455.inp" -scrdir="/scratch/" chk=000102831.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102831 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 4 7 8 8 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 19 3 5 6 17 12 28 20 29 20 9 12 13 14 11 26 27 12 14 21 15 16 20 18 22 19 23 18 19 24 25 1.6349 1.4556 1.4548 1.7458 1.22 0.9861 1.3452 0.9809 1.2105 1.3799 1.4086 1.3858 1.2915 1.45 1.0195 1.0191 1.5079 1.4865 1.0922 1.3998 1.3999 1.4778 1.3949 1.0854 1.3948 1.0873 1.3949 1.395 1.0864 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 1 20 9 9 12 8 11 11 26 10 10 10 12 12 14 2 2 8 8 8 15 9 9 11 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17 4 4 7 1 1 1 1 1 1 3 4 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 17 6 17 17 28 29 12 13 13 14 26 27 27 12 14 21 14 21 21 8 11 11 15 16 16 11 20 20 18 22 22 19 23 23 18 19 19 17 24 24 17 25 25 7 14 14 106.948 108.0746 105.2343 120.6485 108.0012 106.9512 115.3861 112.1629 113.4385 123.2787 123.2828 106.2622 110.6509 109.9796 106.3771 109.4283 109.7518 113.694 100.5106 110.4579 112.1946 128.8389 126.4962 104.659 120.3481 120.3499 119.302 115.1294 122.6342 122.2301 120.3578 122.3918 117.1906 120.3424 121.0117 118.6439 120.0006 120.0026 119.9968 119.9919 118.7037 121.3042 120.0092 118.7364 121.2525 126.9005 109.0877 124.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 17 3 3 5 5 6 6 29 29 12 13 9 9 13 13 9 9 12 12 8 8 26 26 26 27 27 27 10 10 14 14 21 21 10 10 12 12 21 21 8 8 16 16 8 8 15 15 9 9 11 11 13 13 22 22 13 13 23 23 1 1 19 19 1 1 18 18 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 17 17 17 17 17 17 20 20 9 9 12 12 12 12 13 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 28 28 28 18 19 18 19 18 19 7 14 14 14 2 11 2 11 15 16 15 16 11 20 12 14 21 12 14 21 2 8 2 8 2 8 9 20 9 20 9 20 18 22 18 22 19 23 19 23 4 7 4 7 17 24 17 24 17 25 17 25 15 24 15 24 16 25 16 25 -52.8594 175.8383 61.838 89.9981 -90.023 -156.0378 23.9411 -24.784 155.1949 0.0436 -179.976 -0.0475 179.9596 179.2852 0.1355 -0.7219 -179.8716 149.9979 -30.0045 -29.9942 150.0033 -0.0684 179.0397 -58.317 51.0837 177.66 -175.5519 -66.1512 60.4251 -63.8682 115.308 -179.3297 -0.1535 62.0322 -118.7916 -115.0744 65.8135 0.1441 -178.9681 117.5069 -61.6053 -179.9892 -2.8821 0.0132 177.1203 -179.996 -0.5163 0.0015 179.4812 -149.0269 30.9541 30.0186 -150.0004 -0.0141 179.8408 -177.268 2.5869 -0.0153 179.4785 -179.5072 -0.0134 179.9791 0.1281 0.0003 -179.8508 -179.9645 0.5548 0.0144 -179.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 52449 LenC2= 8362 LenP2D= 27061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.51D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00241 0.00597 0.00830 0.00950 0.01064 0.01286 0.01630 0.01764 0.02044 0.02095 0.02105 0.02127 0.02135 0.02152 0.02161 0.02168 0.02264 0.02412 0.02437 0.03272 0.05429 0.06449 0.06506 0.07436 0.10231 0.12179 0.13210 0.14156 0.15586 0.15875 0.15903 0.16000 0.16026 0.16071 0.16127 0.16385 0.18458 0.20595 0.21811 0.22063 0.22522 0.23276 0.24171 0.24637 0.24786 0.24997 0.25044 0.26016 0.27563 0.28606 0.30349 0.31106 0.33504 0.34147 0.34579 0.35215 0.35234 0.35315 0.35582 0.36118 0.39048 0.42247 0.42413 0.43212 0.44411 0.45273 0.45879 0.46256 0.46497 0.46765 0.47952 0.49709 0.50615 0.51259 0.53261 0.65256 0.66846 0.85531 0.95266 0.98175 RFO step: Lambda=-1.58185020D-07. 1 2 3 0.00129909 0.00000144 0.00000000 0.00000112 0.00000011 0.00000011 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 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 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 3.51630 3.05731 3.05736 3.52599 2.35825 1.89288 2.66841 1.88064 2.35865 2.67644 2.71089 2.69814 2.50549 2.75152 1.93102 1.92956 2.93684 2.89134 2.09122 2.68598 2.68538 2.79656 2.66240 2.06206 2.65766 2.06274 2.65082 2.65406 2.06766 2.06761 1.89295 1.89391 1.67030 2.10619 1.92430 1.92517 1.87616 1.90151 1.96830 2.06002 2.25438 1.87843 2.03150 1.99875 1.99732 1.96335 2.05346 1.88988 1.75692 1.88018 1.91128 2.20592 2.24313 1.83413 2.09944 2.07261 2.11111 1.98663 2.09604 2.20051 2.08312 2.10016 2.09990 2.08923 2.08586 2.10809 2.06394 2.06224 2.15693 2.06528 2.11023 2.10757 2.06067 2.11490 2.10750 2.14235 1.90803 2.23271 1.15476 -1.16238 3.13719 1.57583 -1.57886 -2.75109 0.37741 -0.38171 2.74679 -0.01027 3.11767 0.02569 3.13701 3.12649 -0.01475 0.01936 -3.12187 -3.12320 0.02633 -0.01761 3.13192 -0.02598 3.12015 -0.99601 1.03381 -3.07185 2.89213 -1.36123 0.81629 -0.94078 2.20044 -3.14158 -0.00035 1.14073 -2.00123 -2.12250 1.01424 0.01653 -3.12991 1.99384 -1.15261 3.14013 0.00322 -0.00958 3.13670 -3.13949 -0.00212 0.01009 -3.13572 -3.06208 0.06496 0.08465 -3.07150 0.00541 3.13113 -3.14086 -0.01514 -0.00637 -3.13109 3.13950 0.01478 3.12576 0.00002 -0.00197 -3.12772 -3.12531 -0.00051 0.00244 3.12724 -0.00021 0.00013 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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 -0.00002 -0.00001 -0.00003 -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 -0.00076 0.00037 -0.00015 0.00022 -0.00003 -0.00005 0.00008 -0.00001 -0.00014 -0.00023 0.00008 -0.00010 -0.00002 -0.00014 -0.00005 -0.00005 0.00027 0.00017 -0.00004 0.00004 -0.00002 0.00010 0.00001 -0.00004 0.00000 0.00000 -0.00006 -0.00008 -0.00001 -0.00001 0.00009 0.00003 -0.00015 -0.00013 0.00003 0.00012 0.00025 0.00007 -0.00006 0.00009 -0.00001 0.00021 0.00003 -0.00008 -0.00015 -0.00016 0.00013 0.00010 -0.00010 0.00015 -0.00013 -0.00005 0.00002 0.00003 0.00018 -0.00001 -0.00017 -0.00008 -0.00015 0.00023 0.00008 0.00009 -0.00017 0.00009 0.00003 -0.00012 0.00006 0.00001 -0.00007 0.00003 -0.00024 0.00021 0.00004 -0.00018 0.00014 0.00020 -0.00022 0.00002 -0.00104 -0.00096 -0.00104 -0.00155 -0.00148 -0.00150 -0.00144 -0.00155 -0.00149 -0.00013 -0.00001 -0.00001 0.00036 0.00028 0.00026 -0.00015 -0.00017 0.00076 0.00061 0.00121 0.00106 -0.00025 -0.00021 0.00022 0.00005 0.00006 0.00054 0.00037 0.00038 -0.00037 -0.00035 -0.00038 -0.00036 -0.00024 -0.00023 0.00059 0.00054 0.00039 0.00034 0.00046 0.00042 -0.00022 -0.00033 -0.00007 -0.00018 0.00011 0.00027 -0.00004 0.00011 -0.00199 -0.00186 -0.00194 -0.00182 0.00010 -0.00003 0.00021 0.00008 0.00012 0.00000 -0.00004 -0.00016 0.00005 0.00019 -0.00002 0.00012 -0.00016 -0.00004 -0.00009 0.00003 -0.00040 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00002 0.00002 0.00006 0.00004 0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00018 -0.00013 0.00005 0.00002 -0.00017 0.00007 0.00023 0.00007 0.00008 -0.00007 -0.00001 -0.00006 -0.00005 -0.00006 -0.00006 -0.00011 -0.00004 0.00001 0.00000 0.00002 0.00012 0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00006 0.00003 -0.00004 0.00002 -0.00003 -0.00001 0.00005 -0.00003 -0.00002 0.00004 0.00002 -0.00005 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00007 -0.00006 -0.00015 0.00015 0.00000 0.00106 0.00100 0.00094 -0.00076 -0.00080 -0.00059 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0.00015 -0.00003 -0.00012 -0.00006 -0.00019 0.00024 0.00005 0.00008 -0.00012 0.00006 0.00001 -0.00008 0.00008 -0.00004 -0.00004 0.00002 -0.00021 0.00019 0.00003 -0.00011 0.00008 0.00004 -0.00007 0.00003 0.00003 0.00004 -0.00010 -0.00231 -0.00228 -0.00209 -0.00207 -0.00220 -0.00218 -0.00019 -0.00009 -0.00025 0.00009 0.00038 0.00038 0.00000 0.00000 0.00045 0.00041 0.00085 0.00081 -0.00001 -0.00031 0.00029 0.00001 0.00017 0.00085 0.00057 0.00073 -0.00044 -0.00044 -0.00034 -0.00034 -0.00035 -0.00035 0.00058 0.00090 0.00022 0.00054 0.00036 0.00068 -0.00002 -0.00027 0.00003 -0.00022 0.00017 0.00008 0.00012 0.00003 -0.00245 -0.00235 -0.00279 -0.00269 -0.00019 -0.00008 0.00006 0.00017 -0.00010 -0.00015 -0.00001 -0.00006 0.00025 0.00014 0.00022 0.00011 -0.00010 -0.00006 -0.00007 -0.00003 3.51514 3.05771 3.05719 3.52621 2.35821 1.89282 2.66853 1.88066 2.35853 2.67616 2.71098 2.69806 2.50549 2.75145 1.93101 1.92954 2.93707 2.89156 2.09119 2.68601 2.68537 2.79665 2.66241 2.06204 2.65766 2.06274 2.65078 2.65399 2.06765 2.06761 1.89322 1.89381 1.67021 2.10608 1.92416 1.92536 1.87664 1.90165 1.96832 2.06004 2.25436 1.87857 2.03148 1.99861 1.99710 1.96309 2.05356 1.88999 1.75681 1.88035 1.91128 2.20591 2.24315 1.83412 2.09958 2.07258 2.11099 1.98658 2.09585 2.20075 2.08317 2.10023 2.09977 2.08929 2.08587 2.10801 2.06402 2.06220 2.15688 2.06530 2.11001 2.10776 2.06069 2.11479 2.10758 2.14240 1.90796 2.23273 1.15479 -1.16234 3.13709 1.57352 -1.58114 -2.75319 0.37534 -0.38392 2.74461 -0.01046 3.11758 0.02545 3.13711 3.12687 -0.01437 0.01936 -3.12188 -3.12275 0.02674 -0.01676 3.13273 -0.02599 3.11984 -0.99571 1.03383 -3.07168 2.89298 -1.36066 0.81701 -0.94121 2.20001 3.14127 -0.00069 1.14038 -2.00158 -2.12192 1.01514 0.01676 -3.12937 1.99420 -1.15192 3.14012 0.00296 -0.00955 3.13648 -3.13933 -0.00204 0.01022 -3.13569 -3.06452 0.06261 0.08186 -3.07418 0.00522 3.13105 -3.14080 -0.01497 -0.00647 -3.13123 3.13949 0.01472 3.12601 0.00016 -0.00175 -3.12761 -3.12541 -0.00057 0.00237 3.12721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000024 0.006862 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398718e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 3 4 4 7 8 8 8 9 10 10 10 11 11 11 13 13 14 15 15 16 16 17 17 18 19 3 5 6 17 12 28 20 29 20 9 12 13 14 11 26 27 12 14 21 15 16 20 18 22 19 23 18 19 24 25 1.8607 1.6179 1.6179 1.8659 1.2479 1.0017 1.4121 0.9952 1.2481 1.4163 1.4345 1.4278 1.3258 1.456 1.0219 1.0211 1.5541 1.53 1.1066 1.4214 1.421 1.4799 1.4089 1.0912 1.4064 1.0916 1.4028 1.4045 1.0942 1.0941 -DE/DX = -0.0002|-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 = -0.0001|-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 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 3 3 3 5 5 6 1 20 9 9 12 8 11 11 26 10 10 10 12 12 14 2 2 8 8 8 15 9 9 11 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17 4 4 7 1 1 1 1 1 1 3 4 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 17 6 17 17 28 29 12 13 13 14 26 27 27 12 14 21 14 21 21 8 11 11 15 16 16 11 20 20 18 22 22 19 23 23 18 19 19 17 24 24 17 25 25 7 14 14 108.458 108.5129 95.701 120.6758 110.2545 110.3042 107.4961 108.9487 112.7755 118.0303 129.1666 107.626 116.3965 114.5199 114.4378 112.4915 117.6547 108.2824 100.6639 107.7266 109.5085 126.3901 128.5222 105.0877 120.2888 118.7521 120.9576 113.8256 120.0941 126.0797 119.354 120.3301 120.3154 119.7039 119.5111 120.7845 118.2551 118.1574 123.5829 118.3317 120.9071 120.7549 118.0675 121.1747 120.7507 122.7478 109.3222 127.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 17 3 3 5 5 6 6 29 29 12 13 9 9 13 13 9 9 12 12 8 8 26 26 26 27 27 27 10 10 14 14 21 21 10 10 12 12 21 21 8 8 16 16 8 8 15 15 9 9 11 11 13 13 22 22 13 13 23 23 1 1 19 19 1 1 18 1 1 1 1 1 1 1 1 1 4 4 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 3 3 17 17 17 17 17 17 20 20 9 9 12 12 12 12 13 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 28 28 28 18 19 18 19 18 19 7 14 14 14 2 11 2 11 15 16 15 16 11 20 12 14 21 12 14 21 2 8 2 8 2 8 9 20 9 20 9 20 18 22 18 22 19 23 19 23 4 7 4 7 17 24 17 24 17 25 17 25 15 24 15 24 16 25 16 66.1631 -66.5997 179.7477 90.2883 -90.4618 -157.6259 21.624 -21.8705 157.3794 -0.5884 178.6293 1.4721 179.7377 179.1344 -0.845 1.1092 -178.8702 -178.9464 1.5085 -1.0092 179.4457 -1.4887 178.7712 -57.0669 59.2331 -176.0041 165.7071 -77.9929 46.7699 -53.9026 126.0762 180.001 -0.0202 65.3591 -114.6621 -121.61 58.1117 0.9474 -179.3309 114.2388 -66.0394 179.9164 0.1846 -0.5487 179.7195 -179.8797 -0.1216 0.5783 -179.6635 -175.444 3.7219 4.8502 -175.9839 0.3101 179.4007 -179.9581 -0.8675 -0.3649 -179.3981 179.8801 0.8469 179.0931 0.0011 -0.1131 -179.2051 -179.0668 -0.0293 0.1401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.18849999999986 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.748063 0.000000 1.634884 7.066195 0.000000 10.177845 5.189975 10.891482 0.000000 1.455646 7.731980 2.485799 10.570563 0.000000 1.454813 7.021108 2.503034 10.706139 2.528727 0.000000 9.458097 5.845436 10.151254 2.286948 9.577687 10.239519 0.000000 5.931233 2.372335 6.553947 4.371035 6.529348 6.505824 4.212809 0.000000 6.787106 3.510597 7.504132 3.464568 7.142970 7.463459 2.906566 1.379902 0.000000 8.929604 3.004313 9.210896 3.246209 9.612894 9.505507 4.012402 3.290398 3.310222 0.000000 8.162868 2.439330 8.671509 2.788499 8.830670 8.633430 3.669135 2.309265 2.346971 1.449995 0.000000 6.806903 1.220014 7.274326 4.175289 7.597649 7.228165 4.652686 1.408581 2.331202 2.414664 1.507853 0.000000 4.545463 2.941570 5.219503 5.704903 5.183436 5.160688 5.310628 1.385770 2.433723 4.541738 3.654541 2.459030 0.000000 7.961173 3.498324 8.607639 2.300743 8.395734 8.570960 2.377059 2.137780 1.291465 2.401915 1.486550 2.302440 3.465779 0.000000 4.023755 2.873550 4.707700 6.632947 4.981789 4.302393 6.556472 2.416595 3.650647 5.269758 4.351716 2.931880 1.399789 4.513640 0.000000 4.023814 4.244494 4.708026 6.379243 4.324914 4.961361 5.474466 2.416712 2.915576 5.419244 4.673668 3.677562 1.399899 4.138350 2.416029 0.000000 1.745821 5.145986 2.687141 8.450796 2.595671 2.577865 7.813011 4.185412 5.075442 7.221185 6.425094 5.096288 2.799642 6.226023 2.415965 2.416103 0.000000 2.725634 4.141742 3.493001 7.960944 3.847434 2.926724 7.704828 3.691248 4.819249 6.594582 5.732842 4.305528 2.424620 5.806548 1.394896 2.789947 1.394934 0.000000 2.725682 5.187519 3.493282 7.750719 2.947796 3.830222 6.807716 3.691121 4.289184 6.714409 5.980726 4.843984 2.424435 5.519712 2.789624 1.394788 1.394959 2.416080 0.000000 9.213792 4.895939 9.906587 1.345159 9.507190 9.870021 1.210500 3.567202 2.431080 3.109783 2.595550 3.737359 4.825739 1.477785 5.934534 5.293260 7.506367 7.190533 6.670973 0.000000 8.761801 2.811979 9.364046 2.648505 9.475992 9.084260 4.125809 3.048349 3.077786 2.137365 1.092239 2.148924 4.331159 2.151629 4.824422 5.457641 7.042799 6.217357 6.720456 2.933349 0.000000 4.848345 2.346676 5.481747 6.520200 5.913416 4.874114 6.816598 2.696435 3.985001 5.088419 4.129933 2.710571 2.182963 4.592132 1.085399 3.416836 3.379423 2.123086 3.873405 6.028931 4.402577 0.000000 4.866181 4.768784 5.484265 6.031962 4.925109 5.913239 4.789734 2.673395 2.668509 5.321163 4.690022 3.995235 2.170378 3.883283 3.410380 1.087350 3.392136 3.877054 2.140512 4.821373 5.552497 4.335015 0.000000 2.891839 4.566037 3.562721 8.725284 4.204267 2.578079 8.650316 4.554867 5.747830 7.277007 6.414055 4.952259 3.399214 6.647909 2.140449 3.876107 2.168129 1.086364 3.409172 8.056922 6.785899 2.413052 4.963308 0.000000 2.891023 6.187008 3.557480 8.382170 2.597661 4.192022 7.181461 4.555240 4.941757 7.468695 6.806965 5.773237 3.399371 6.196842 3.875829 2.140750 2.167657 3.408872 1.086417 7.215423 7.596459 4.959786 2.438353 4.321554 0.000000 8.552656 3.244088 8.730327 3.774924 9.170332 9.261352 3.954265 3.190902 3.194133 1.019481 2.045605 2.616927 4.311986 2.556479 5.175566 4.986520 6.877863 6.411456 6.259577 3.298242 2.978699 5.182349 4.789147 7.172222 6.925353 0.000000 9.828133 3.966830 10.148539 2.742627 10.442248 10.427063 3.706871 4.061303 3.783045 1.019106 2.037370 3.308167 5.376671 2.661552 6.183960 6.174759 8.106003 7.522671 7.514894 2.851104 2.444750 6.008013 5.951285 8.228916 8.214925 1.632116 0.000000 2.242210 7.106741 0.986085 10.732073 2.719321 3.385136 9.844111 6.466525 7.331958 8.992431 8.563918 7.232791 5.188516 8.433654 4.914603 4.512446 2.923482 3.874749 3.349771 9.682072 9.344676 5.771524 5.143892 4.160763 3.236708 8.418223 9.902744 0.000000 11.030059 6.163856 11.765218 0.980917 11.352094 11.585452 2.442744 5.289469 4.280056 4.051365 3.750533 5.149491 6.600629 3.185300 7.571048 7.183959 9.315671 8.880626 8.552909 1.940923 3.582986 7.483269 6.748643 9.663211 9.121701 4.529477 3.387963 11.579294 0.000000 0.9189043 0.1224130 0.1135707 -18.76849 -18.76419 -14.11559 -14.09286 -14.02706 -10.07501 -10.04416 -9.99161 -9.98462 -9.98174 -9.96050 -9.95078 -9.94753 -9.94386 -9.94157 -7.95650 -5.97571 -5.97460 -5.97164 -1.12090 -1.08168 -1.04944 -1.00280 -0.99585 -0.98887 -0.97875 -0.88605 -0.85709 -0.82206 -0.75289 -0.73227 -0.72270 -0.69608 -0.65162 -0.62535 -0.61300 -0.58773 -0.56956 -0.54781 -0.51719 -0.51308 -0.49454 -0.48129 -0.46825 -0.46586 -0.45176 -0.44662 -0.43541 -0.42963 -0.42329 -0.41532 -0.40923 -0.40766 -0.39777 -0.38649 -0.37713 -0.37191 -0.36797 -0.34931 -0.32311 -0.32146 -0.31031 -0.30766 -0.29727 -0.27973 -0.27697 -0.27357 -0.26844 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-1.9811 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 0 290.18849999999986 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075178 0.000000 1.860746 7.493307 0.000000 10.425952 5.377587 10.800206 0.000000 1.617861 8.158870 2.825971 10.853901 0.000000 1.617883 7.328689 2.826956 11.290205 2.811730 0.000000 9.344605 6.049665 9.695062 2.336354 9.490268 10.455374 0.000000 6.064810 2.395713 6.532327 4.546472 6.787797 6.798034 4.297777 0.000000 6.832955 3.571236 7.263101 3.600147 7.292661 7.772251 2.917173 1.416309 0.000000 9.335593 3.091586 9.494554 3.075308 10.190450 9.940016 4.477706 3.477876 3.505639 0.000000 8.407081 2.527528 8.797881 2.851835 9.156298 9.027312 3.851981 2.373563 2.395368 1.456041 0.000000 7.069881 1.247931 7.496235 4.319865 7.962723 7.574286 4.809712 1.434543 2.374219 2.503317 1.554109 0.000000 4.637156 3.078450 5.176687 5.901593 5.410841 5.412225 5.307339 1.427793 2.438266 4.806250 3.782950 2.585293 0.000000 8.089112 3.603556 8.487546 2.359408 8.601896 8.943393 2.453248 2.213822 1.325847 2.555207 1.530034 2.374087 3.544574 0.000000 4.128574 2.949732 4.696734 6.998362 5.246516 4.536250 6.657461 2.471023 3.746335 5.412295 4.531929 3.052934 1.421360 4.683551 0.000000 4.124504 4.477034 4.694710 6.367488 4.530542 5.242742 5.238479 2.451509 2.777121 5.813612 4.759325 3.829470 1.421043 4.087882 2.473383 0.000000 1.865871 5.343969 2.762903 8.591278 2.861653 2.862529 7.638676 4.199048 5.012462 7.495396 6.544249 5.233534 2.771359 6.244230 2.414224 2.410213 0.000000 2.815546 4.295868 3.513968 8.296450 4.104541 3.147327 7.726186 3.751910 4.880937 6.793386 5.922887 4.460376 2.443051 5.950559 1.408880 2.843027 1.402754 0.000000 2.815539 5.458874 3.515877 7.770420 3.143709 4.105202 6.542220 3.739498 4.183255 7.116316 6.097958 5.023820 2.444965 5.493323 2.849106 1.406373 1.404467 2.473815 0.000000 9.229594 5.031380 9.601749 1.412062 9.569718 10.197152 1.248142 3.626426 2.432193 3.306694 2.682894 3.827212 4.853714 1.479874 6.088545 5.120101 7.430961 7.293835 6.506280 0.000000 8.971733 2.885464 9.536141 2.886582 9.687205 9.488767 4.223846 3.061985 3.086729 2.087007 1.106625 2.164985 4.414211 2.167137 5.076618 5.400269 7.127286 6.460917 6.717502 3.030551 0.000000 4.989791 2.208896 5.489780 6.982635 6.216047 5.137219 7.004496 2.708200 4.114324 5.031089 4.285905 2.732002 2.185728 4.793390 1.091196 3.460611 3.410383 2.174316 3.940263 6.262760 4.749716 0.000000 4.992719 4.974879 5.495582 5.807573 5.140224 6.217086 4.382829 2.662694 2.389065 5.751695 4.684984 4.095038 2.176928 3.695024 3.455319 1.091554 3.410962 3.934390 2.177331 4.468205 5.326712 4.352938 0.000000 2.931186 4.729317 3.580755 9.181163 4.417433 2.701116 8.750496 4.649212 5.869778 7.452269 6.664497 5.139315 3.443605 6.862963 2.183058 3.936893 2.175919 1.094158 3.457764 8.251813 7.151161 2.521726 5.028339 0.000000 2.930406 6.504908 3.583612 8.333414 2.695438 4.416147 6.847023 4.631985 4.831354 7.965005 6.936983 5.984247 3.446235 6.156965 3.942929 2.183596 2.177400 3.457446 1.094135 6.999608 7.555774 5.034116 2.531459 4.348699 0.000000 9.115348 3.331941 9.080138 3.603707 10.005352 9.784575 4.652163 3.554645 3.602435 1.021854 2.118298 2.782956 4.748507 2.876167 5.338999 5.694373 7.314792 6.654012 6.941490 3.624419 2.992830 5.016868 5.650046 7.312675 7.768842 0.000000 10.290514 4.006560 10.469277 2.646613 11.088462 10.917143 4.472846 4.335211 4.140034 1.021079 2.096825 3.410628 5.713295 2.980559 6.385853 6.646403 8.439376 7.773811 7.988074 3.301532 2.364157 6.011065 6.474823 8.447350 8.792298 1.717586 0.000000 2.363561 8.452088 1.001670 11.789556 3.038696 3.043184 10.636886 7.530495 8.248681 10.485907 9.798636 8.488057 6.166729 9.481488 5.650502 5.646472 3.662880 4.409785 4.408833 10.578350 10.531386 6.410504 6.413931 4.338789 4.336597 10.056791 11.462739 0.000000 11.192084 6.371827 11.556666 0.995194 11.526806 12.118897 2.412857 5.438497 4.371836 3.984799 3.846317 5.301279 6.750044 3.227162 7.905611 7.089125 9.382344 9.171737 8.476704 1.974076 3.835714 7.939917 6.425673 10.086513 8.954602 4.444270 3.438928 12.535709 0.000000 0.8004546 0.1190366 0.1075399 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 52449 LenC2= 8229 LenP2D= 26448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1397.82159793642 -1397.32495971003 0.496638226393 -1398.24203774603 -0.917078036007 -1398.35821723753 -0.116179491497 -1398.52348350199 -0.165266264462 -1398.54777796926 -0.024294467269 -1398.55210816574 -0.004330196480 -1398.55255382395 -0.000445658213 -1398.55262491394 -0.000071089984 -1398.55263349173 -0.000008577792 -1398.55263474294 -0.000001251206 -1398.55263950051 -0.000004757571 -1398.55263955798 -0.000000057470 -1398.55263964287 -0.000000084893 -1398.55263979963 -0.000000156758 -1398.55263982236 -0.000000022731 -1398.55263982330 -0.000000000941 -1398.55263982344 -0.000000000139 -1398.55263982348 -0.000000000044 -1398.55263982350 -0.000000000015 -1398.55263982 20 1.395846561851e+03 -6.631639641379e+03 2.165175759866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42618679e+00 -1.71748297e-01 8.58073735e-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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.071504706 0.017938042 0.025680560 0.023266006 0.037853557 0.003794285 0.026073532 0.046752949 0.069263935 -0.027746794 0.024866225 -0.016259915 0.038813882 -0.165562112 0.007447474 0.062730727 0.097581116 -0.112482049 -0.012681901 -0.059196110 0.018206284 0.010865120 0.020668834 -0.003734122 0.021654834 -0.033229593 0.007584109 -0.015952474 0.006974567 0.012120754 0.003130624 -0.004893156 -0.004625945 -0.019474686 -0.010906109 -0.007583791 0.014121077 -0.010353125 0.000837667 -0.037334714 -0.001425656 -0.016482644 0.004399678 0.010861510 -0.010269539 -0.000607103 -0.011518246 0.005281592 -0.043815207 0.007622625 0.006309011 0.001549692 0.007513762 -0.001735527 -0.000553501 -0.008153388 0.005763596 0.044235738 0.025217448 0.000201627 -0.006167356 0.005919130 -0.000617655 -0.004763223 0.002577321 0.001232312 -0.005180182 -0.001976442 -0.000187837 0.005356670 0.001946379 -0.002742682 0.004436380 -0.005078493 0.000117721 0.008372578 0.001889924 0.010215784 -0.013548867 0.005548005 -0.000857055 0.000693188 -0.003472829 0.004853541 -0.010369013 -0.005966136 -0.001331493 0.165562112 0.031744960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1398.65308269101 -1398.65311558824 -0.000032897227 -1398.65311349118 0.000002097062 -1398.65322933749 -0.000115846313 -1398.65322910908 0.000000228408 -1398.65322937916 -0.000000270074 -1398.65322962162 -0.000000242464 -1398.65322966612 -0.000000044498 -1398.65322966805 -0.000000001933 -1398.65322966822 -0.000000000168 -1398.65322966846 -0.000000000242 -1398.65322966846 0.000000000005 -1398.65322967 12 1.393290450644e+03 -6.516087694583e+03 2.109753251065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.00196 0.00153 0.00307 0.01145 0.00049 0.00039 -0.01441 0.00057 -0.00277 -0.00389 -0.00231 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74107 1.22732 0.97818 1.00470 1.16368 0.54198 1.79840 1.79662 1.79485 0.20893 0.20767 0.21025 0.71758 0.71048 0.65889 0.50451 0.26415 0.47720 1.13255 0.85910 0.98172 0.85496 1.29466 1.07676 0.99681 0.39491 0.23023 0.34910 1.13266 0.85919 0.96531 0.95937 1.06841 1.32347 0.94403 0.36944 0.57406 0.37180 1.13237 0.85939 0.95267 0.89293 0.99245 1.18599 1.26480 0.21907 0.41885 0.51643 1.13289 0.85885 0.98464 1.01182 1.22931 0.84844 1.17771 0.49326 0.29754 0.46682 1.13289 0.85885 0.98473 1.01179 1.16878 0.98443 1.10204 0.46185 0.36901 0.42618 1.13257 0.85910 0.98160 0.86065 1.30213 1.04905 1.01199 0.44298 0.20518 0.35646 1.15928 0.83086 0.83284 0.75611 0.97201 0.93215 1.14145 0.13802 0.09568 0.42433 1.16008 0.82985 0.91659 0.83723 0.95200 1.02262 0.83752 0.01366 0.16044 0.25500 1.15921 0.83128 0.82960 0.74402 0.95857 1.19234 0.94971 0.17968 0.53189 0.16718 1.17426 0.81405 0.72700 0.63478 0.87842 0.84615 0.90604 0.13554 0.03732 0.17751 1.17456 0.81397 0.79324 0.26504 0.89718 0.83768 0.73838 0.06187 0.07740 0.16198 1.17439 0.81408 0.76948 0.30000 0.80032 0.95975 0.81398 -0.09098 -0.18192 0.19504 1.17436 0.81403 0.77261 0.38157 0.87102 0.90776 0.79914 -0.03520 0.02569 0.20040 1.17434 0.81407 0.75224 0.56322 0.90986 0.94924 0.76774 0.01545 0.14794 0.22925 1.17434 0.81406 0.75213 0.56336 0.93104 0.92540 0.76920 0.05980 0.13745 0.22546 1.17442 0.81390 0.75072 0.59737 0.77021 0.95054 0.86285 -0.06658 -0.02230 0.24796 1.17438 0.81401 0.75496 0.56525 0.93550 0.92975 0.74856 0.02688 0.06992 0.20430 1.17438 0.81403 0.75497 0.55826 0.91679 0.94918 0.74835 -0.04233 0.12423 0.20701 1.17461 0.81393 0.80543 0.22566 0.82915 0.87415 0.74860 0.13386 0.09546 0.16922 0.50424 0.19473 0.50420 0.18340 0.50725 0.19012 0.50596 0.20929 0.50598 0.20783 0.49762 0.21677 0.49511 0.19215 0.47373 0.14290 0.46984 0.13312 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 S O O O O O O N N N C C C C C C C C C C H H H H H H H H H 0.993550 -0.170808 -0.567745 -0.434944 -0.501280 -0.500547 -0.201710 -0.282720 0.015014 -0.543483 -0.331073 0.178695 0.445855 0.088620 -0.323354 -0.352251 -0.079080 -0.223526 -0.204893 0.129928 0.301030 0.312396 0.302624 0.284751 0.286189 0.285612 0.312742 0.383369 0.397039 0.00000 -2.78931552e+00 1.64206750e-01 6.62657714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0897 0.4174 1.6843 7.2990 -111.3890 -140.9115 -120.8382 3.2293 10.1971 2.0974 12.9906 -16.5319 3.5413 3.2293 10.1971 2.0974 -420.7549 9.8471 -7.3452 -14.2321 7.1269 97.5743 -55.8239 10.1240 -1.1258 -18.9622 -8656.7181 -1588.5152 -317.4585 344.5453 603.5266 175.0416 59.8033 3.3585 55.7752 -2137.0061 -1602.0147 -283.0932 31.3645 28.9185 1.0902 0 -1398.6532297 9.048E-9 4.55E-5 9.6581719,-12.2910666,2.6328947,2.4009066,7.5813051,1.5593508 C01 [X(C10H9N3O6S1)] -2.7893155 0.1642068 0.6626577 @ 0.000025525 0.000172748 0.000232504 -0.000008939 -0.000012974 -0.000008239 0.000006740 -0.000010400 -0.000215689 -0.000020197 0.000012828 0.000016045 0.000019852 -0.000123023 -0.000026350 -0.000013287 -0.000016009 0.000029470 -0.000000157 0.000013568 -0.000009076 -0.000018387 -0.000074180 0.000012501 0.000043659 0.000053741 0.000010146 0.000028610 0.000000260 -0.000014187 -0.000067208 0.000026314 -0.000022181 0.000026694 0.000031060 0.000011796 -0.000016431 0.000006385 -0.000003547 -0.000021458 -0.000014610 0.000006143 0.000011555 0.000005957 0.000011458 0.000006720 0.000001366 -0.000001679 -0.000035847 -0.000003284 -0.000003470 0.000006471 -0.000013472 -0.000001477 0.000008258 0.000015902 -0.000002543 0.000043198 -0.000054062 -0.000022159 -0.000002323 -0.000011592 -0.000000827 0.000007010 -0.000007068 -0.000003979 0.000001940 0.000000481 0.000001974 -0.000006786 0.000005492 0.000001277 -0.000004986 0.000002532 0.000004893 -0.000014723 0.000000263 -0.000015785 0.000015806 -0.000010793 0.000000402 -0.000013836 0.000011009 0.000017284 -0.000007473 -0.000008439 -0.000004706 290.18849999999986 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000102831 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H9N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.18849999999986 0 1 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23728.inp" -scrdir="/scratch/" chk=000102831-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 000102831 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000241 0.000049 0.146569 0.031904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.844714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.3907580250 226 528 226 77 77 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 29 29 29 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 0 290.18849999999986 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075178 0.000000 1.860746 7.493307 0.000000 10.425952 5.377588 10.800206 0.000000 1.617861 8.158870 2.825970 10.853901 0.000000 1.617884 7.328689 2.826956 11.290206 2.811730 0.000000 9.344604 6.049665 9.695062 2.336354 9.490267 10.455374 0.000000 6.064810 2.395713 6.532327 4.546473 6.787796 6.798034 4.297777 0.000000 6.832955 3.571236 7.263101 3.600147 7.292660 7.772252 2.917173 1.416309 0.000000 9.335593 3.091586 9.494553 3.075309 10.190449 9.940016 4.477706 3.477876 3.505638 0.000000 8.407081 2.527528 8.797881 2.851836 9.156298 9.027312 3.851981 2.373563 2.395368 1.456041 0.000000 7.069881 1.247932 7.496234 4.319865 7.962722 7.574286 4.809712 1.434543 2.374218 2.503317 1.554109 0.000000 4.637156 3.078450 5.176687 5.901594 5.410840 5.412225 5.307339 1.427793 2.438267 4.806250 3.782950 2.585293 0.000000 8.089112 3.603557 8.487546 2.359409 8.601895 8.943393 2.453248 2.213822 1.325847 2.555207 1.530034 2.374087 3.544574 0.000000 4.128574 2.949732 4.696734 6.998362 5.246516 4.536251 6.657460 2.471022 3.746335 5.412294 4.531928 3.052933 1.421359 4.683551 0.000000 4.124504 4.477035 4.694710 6.367488 4.530542 5.242743 5.238478 2.451509 2.777121 5.813611 4.759325 3.829470 1.421044 4.087881 2.473383 0.000000 1.865871 5.343969 2.762903 8.591279 2.861653 2.862529 7.638676 4.199048 5.012462 7.495396 6.544249 5.233534 2.771359 6.244230 2.414224 2.410213 0.000000 2.815546 4.295868 3.513968 8.296450 4.104541 3.147327 7.726186 3.751910 4.880938 6.793386 5.922886 4.460375 2.443051 5.950559 1.408881 2.843028 1.402754 0.000000 2.815538 5.458875 3.515876 7.770421 3.143709 4.105202 6.542220 3.739498 4.183256 7.116316 6.097958 5.023820 2.444965 5.493324 2.849107 1.406374 1.404467 2.473815 0.000000 9.229593 5.031380 9.601749 1.412062 9.569717 10.197152 1.248142 3.626426 2.432193 3.306695 2.682894 3.827212 4.853714 1.479874 6.088544 5.120100 7.430961 7.293835 6.506280 0.000000 8.971733 2.885464 9.536141 2.886582 9.687204 9.488767 4.223846 3.061985 3.086728 2.087008 1.106625 2.164985 4.414211 2.167137 5.076617 5.400269 7.127286 6.460917 6.717502 3.030552 0.000000 4.989790 2.208896 5.489779 6.982635 6.216046 5.137219 7.004496 2.708200 4.114324 5.031089 4.285905 2.732001 2.185728 4.793390 1.091196 3.460611 3.410382 2.174316 3.940263 6.262760 4.749717 0.000000 4.992719 4.974879 5.495582 5.807573 5.140224 6.217086 4.382828 2.662694 2.389065 5.751695 4.684983 4.095037 2.176928 3.695023 3.455319 1.091554 3.410963 3.934391 2.177332 4.468204 5.326712 4.352937 0.000000 2.931186 4.729317 3.580755 9.181164 4.417433 2.701115 8.750496 4.649212 5.869779 7.452269 6.664497 5.139315 3.443605 6.862964 2.183059 3.936894 2.175919 1.094158 3.457764 8.251814 7.151162 2.521726 5.028339 0.000000 2.930406 6.504908 3.583612 8.333414 2.695438 4.416147 6.847023 4.631985 4.831354 7.965005 6.936982 5.984247 3.446234 6.156965 3.942929 2.183596 2.177400 3.457446 1.094134 6.999608 7.555773 5.034115 2.531459 4.348698 0.000000 9.115348 3.331941 9.080138 3.603707 10.005352 9.784576 4.652163 3.554645 3.602435 1.021853 2.118298 2.782956 4.748507 2.876167 5.338999 5.694373 7.314793 6.654012 6.941491 3.624420 2.992830 5.016868 5.650046 7.312676 7.768842 0.000000 10.290514 4.006561 10.469277 2.646613 11.088462 10.917143 4.472846 4.335211 4.140034 1.021079 2.096825 3.410628 5.713295 2.980559 6.385853 6.646403 8.439376 7.773811 7.988074 3.301532 2.364157 6.011066 6.474822 8.447351 8.792298 1.717586 0.000000 2.363561 8.452088 1.001670 11.789557 3.038696 3.043184 10.636885 7.530495 8.248681 10.485907 9.798635 8.488057 6.166729 9.481488 5.650502 5.646472 3.662880 4.409785 4.408832 10.578350 10.531387 6.410504 6.413931 4.338789 4.336597 10.056792 11.462739 0.000000 11.192084 6.371828 11.556667 0.995194 11.526806 12.118897 2.412858 5.438498 4.371836 3.984799 3.846317 5.301280 6.750045 3.227162 7.905610 7.089124 9.382344 9.171738 8.476704 1.974077 3.835714 7.939917 6.425673 10.086513 8.954603 4.444269 3.438928 12.535709 0.000000 C10H9N3O6S 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 0 290.18849999999986 AuxInfo=1/0/N:15,16,18,19,13,17,11,14,12,20,10,9,8,2,4,7,3,5,6,1/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.2,14.1,16.1,18.1,19.1/rA:29SO1OOO1O1O1NN2NCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1;s1;;;s8;;s10;s2s8s11;s8;s9s11;s13;s13;s1;s15s17;s16s17;s4s7s14;s11;s15;s16;s18;s19;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8004545 0.1190366 0.1075399 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= 52449 LenC2= 8229 LenP2D= 26448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.00D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -1397.85803037611 -1397.97928047590 -0.121250099787 -1397.82708678591 0.152193689984 -1397.02539274845 0.801694037462 -1397.02545562161 -0.000062873155 -1380.00809799742 17.017357624183 -1396.28574619074 -16.277648193318 -1398.02686513901 -1.741118948270 -1398.30579536176 -0.278930222747 -1398.56496094642 -0.259165584665 -1398.59715277799 -0.032191831565 -1398.63716551136 -0.040012733373 -1398.65110306373 -0.013937552367 -1398.65297881298 -0.001875749248 -1398.65317596472 -0.000197151744 -1398.65323995027 -0.000063985549 -1398.65324759140 -0.000007641132 -1398.65324804219 -0.000000450787 -1398.65324820768 -0.000000165493 -1398.65324824155 -0.000000033866 -1398.65324824429 -0.000000002740 -1398.65324824493 -0.000000000646 -1398.65324824504 -0.000000000106 -1398.65324824502 0.000000000017 -1398.65324825 24 1.393290495057e+03 -6.516087802974e+03 2.109753301647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 402653184 MDV= 73478543 LenX= 73478543 LenY= 73427026 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857033. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.27D-14 1.11D-09 XBig12= 7.89D+02 1.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.27D-14 1.11D-09 XBig12= 3.68D+02 3.71D+00. 87 vectors produced by pass 2 Test12= 1.27D-14 1.11D-09 XBig12= 1.36D+00 1.60D-01. 87 vectors produced by pass 3 Test12= 1.27D-14 1.11D-09 XBig12= 1.90D-03 6.26D-03. 84 vectors produced by pass 4 Test12= 1.27D-14 1.11D-09 XBig12= 4.55D-07 6.56D-05. 21 vectors produced by pass 5 Test12= 1.27D-14 1.11D-09 XBig12= 5.15D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.11D-09 XBig12= 1.55D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.142 5.523 178.817 -0.989 -1.836 95.556 528.638 19.474 477.302 -16.931 -9.968 197.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.600S 2017-07-26T14:05:41.000+02:00 -88.32520 -18.84396 -18.80623 -18.79949 -18.79910 -18.78883 -18.78882 -14.12261 -14.09881 -14.01773 -10.07515 -10.05426 -9.99857 -9.99624 -9.99567 -9.97840 -9.95380 -9.95353 -9.94524 -9.94474 -7.91572 -5.93530 -5.93438 -5.93286 -1.04826 -1.02811 -1.00786 -0.98679 -0.96940 -0.92167 -0.90491 -0.86313 -0.84087 -0.81196 -0.74115 -0.72549 -0.71461 -0.68201 -0.64400 -0.61708 -0.58899 -0.57509 -0.54209 -0.51034 -0.50151 -0.49750 -0.48567 -0.47795 -0.47395 -0.45341 -0.44169 -0.43967 -0.42987 -0.42769 -0.41945 -0.41385 -0.40731 -0.40245 -0.39515 -0.37628 -0.36919 -0.36830 -0.36223 -0.35037 -0.31104 -0.31037 -0.29988 -0.29019 -0.27910 -0.27075 -0.26866 -0.26823 -0.26184 -0.25628 -0.25048 -0.24047 -0.21618 -0.14821 -0.12613 -0.10457 -0.07657 -0.07083 -0.03826 -0.01507 -0.00524 0.00707 0.00915 0.04009 0.04620 0.05908 0.06924 0.07157 0.08387 0.09600 0.10652 0.12023 0.13111 0.13542 0.14055 0.15296 0.16132 0.17740 0.18475 0.19070 0.19942 0.21686 0.22896 0.23086 0.23848 0.25154 0.26025 0.26761 0.27549 0.28485 0.30001 0.30186 0.30829 0.32533 0.32739 0.33730 0.34068 0.34589 0.35568 0.36673 0.37483 0.37587 0.37959 0.38697 0.39541 0.40190 0.41341 0.41659 0.42531 0.43679 0.44218 0.46010 0.46197 0.48080 0.48603 0.50499 0.50815 0.52637 0.52957 0.55625 0.56201 0.56802 0.58332 0.58968 0.58981 0.59846 0.60308 0.61193 0.62509 0.62966 0.64170 0.65383 0.67651 0.69850 0.70689 0.72862 0.73435 0.75408 0.76386 0.77638 0.78329 0.78452 0.78956 0.80013 0.81642 0.81782 0.82534 0.86313 0.86963 0.88591 0.90846 0.90859 0.92371 0.93527 0.94583 0.96666 0.99090 0.99836 1.02344 1.04753 1.06380 1.06756 1.07540 1.13620 1.22239 1.25534 1.29041 1.30890 1.35725 1.35875 1.39120 1.39603 1.44231 1.45965 1.55946 1.58787 1.67363 1.68136 5.00309 5.04295 5.07726 7.30493 22.24648 22.30809 22.42607 22.51496 22.53641 22.54445 22.59002 22.61278 22.68398 22.74099 31.43411 31.43951 31.48046 41.34946 41.40589 41.42094 41.44399 41.49901 41.51073 191.53803 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 S O O O O O O N N N C C C C C C C C C C H H H H H H H H H 0.993577 -0.170759 -0.567747 -0.434941 -0.501296 -0.500531 -0.201706 -0.282688 0.015026 -0.543532 -0.330989 0.178574 0.445868 0.088555 -0.323267 -0.352292 -0.079235 -0.223426 -0.204863 0.129950 0.301038 0.312398 0.302609 0.284745 0.286179 0.285605 0.312735 0.383369 0.397045 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 S O O O O O O N N N C C C C C C C C C C 0.993577 -0.170759 -0.184378 -0.037897 -0.501296 -0.500531 -0.201706 -0.282688 0.015026 0.054809 -0.029951 0.178574 0.445868 0.088555 -0.010870 -0.049683 -0.079235 0.061319 0.081315 0.129950 0.00000 -2.79191906e+00 4.61450704e-02 6.70457977e-01 3.18141572e+02 5.52268941e+00 1.78817440e+02 -9.89071334e-01 -1.83598110e+00 9.55564225e+01 -7.5327 -0.0014 -0.0012 -0.0007 3.3253 6.2009 18.8904 34.5209 51.8496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6422 34.5135 51.8380 57.0462 68.0170 76.7842 104.4810 125.7046 160.0645 166.0108 175.4191 191.1944 221.5174 227.7409 270.1906 286.3974 295.7353 310.8393 321.7744 338.8123 367.8853 393.3029 414.2243 418.0335 424.8064 474.2199 497.4574 518.0363 559.1121 568.4959 588.5572 606.1156 617.7346 645.9025 681.1925 706.6627 726.7414 735.9385 769.1303 834.1390 853.6002 855.0665 865.4978 903.3276 967.5028 987.4961 991.4642 995.6759 1002.9304 1045.1449 1059.7473 1062.9662 1073.3481 1121.9114 1128.3265 1151.8712 1179.6585 1187.2329 1216.3802 1290.9157 1301.1839 1333.4343 1358.6435 1389.3246 1414.1816 1476.6540 1517.2910 1591.4564 1595.0872 1640.6249 1657.1167 1673.7636 3014.4687 3164.2735 3165.1962 3195.3420 3197.0405 3479.5716 3500.5760 3525.3684 3636.0680 9.4935 6.9500 5.2689 6.4878 8.2758 6.5177 9.1004 8.9309 6.3382 3.4245 2.1675 4.3411 2.8020 1.9881 2.9725 3.6807 4.6380 6.8911 8.2053 9.4407 9.5752 7.4180 3.5984 5.1507 7.3910 5.5519 1.5650 4.0064 6.6839 2.6003 3.7047 2.4127 6.8465 3.3950 6.9634 8.6520 8.7780 4.0569 6.0002 12.9964 1.8309 2.2537 1.5085 6.6394 17.3499 4.1800 1.4447 5.8008 1.3521 1.2614 3.1493 2.9877 3.2689 1.3496 1.3360 1.7969 3.4728 1.1831 1.8095 3.0233 1.2871 1.4370 4.9325 10.3844 3.2340 2.5431 10.2685 8.1072 5.9278 1.3202 7.4144 4.6636 1.0819 1.0912 1.0916 1.0945 1.0960 1.0661 1.0449 1.0643 1.1007 0.0019 0.0049 0.0083 0.0124 0.0226 0.0226 0.0585 0.0831 0.0957 0.0556 0.0393 0.0935 0.0810 0.0608 0.1279 0.1779 0.2390 0.3923 0.5005 0.6385 0.7635 0.6761 0.3638 0.5303 0.7858 0.7356 0.2282 0.6335 1.2311 0.4951 0.7561 0.5222 1.5393 0.8345 1.9038 2.5456 2.7315 1.2946 2.0913 5.3278 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