Gaussian 09 GINC-KIMIK2034 CBGUSER 000236065 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.23189999999977 0 1 AuxInfo=1/0/N:17,23,22,21,20,19,18,16,15,13,11,12,14,10,8,7,9,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:34SOO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5830.inp" -scrdir="/scratch/" chk=000236065.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 000236065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 5 6 7 7 7 8 8 9 10 11 11 11 12 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 2 3 4 10 12 9 9 10 15 17 14 15 14 14 12 13 18 16 19 20 24 21 25 26 27 28 22 29 21 30 23 31 32 23 33 34 1.6935 1.4264 1.4409 1.7207 1.3902 1.2159 1.2076 1.3937 1.3935 1.464 1.3774 1.3667 1.492 1.4092 1.4346 1.4202 1.428 1.3747 1.4324 1.4314 1.084 1.4231 1.093 1.1087 1.1204 1.1041 1.3726 1.093 1.3733 1.0893 1.3728 1.0889 1.0906 1.4256 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 10 15 14 5 5 6 1 1 7 12 12 13 2 2 11 11 11 19 8 8 9 7 7 8 12 12 21 7 7 7 26 26 27 11 11 22 13 13 21 13 13 23 16 16 19 18 18 23 20 20 22 1 1 1 1 1 1 2 7 7 7 8 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 10 4 10 10 12 15 17 17 15 6 14 14 7 14 14 13 18 18 11 16 16 19 20 20 9 10 10 8 24 24 21 25 25 26 27 28 27 28 28 22 29 29 21 30 30 23 31 31 19 32 32 23 33 33 22 34 34 109.8078 104.5396 98.0422 122.2093 110.4566 108.9388 119.5428 107.6637 126.5773 125.7401 105.5044 127.2632 115.5204 117.216 125.679 129.1993 105.1212 117.0128 123.2436 119.7436 117.9983 118.5751 123.2496 119.6424 118.7496 121.608 120.3353 111.1012 128.553 110.6089 124.7512 124.6398 118.4777 121.3635 120.1587 110.9373 111.8637 111.243 106.5775 108.6357 107.3804 120.1621 118.6023 121.235 120.8876 118.4488 120.6633 120.4355 118.6223 120.9421 120.7278 118.2732 120.9988 120.3529 120.8273 118.8196 120.5561 120.793 118.6508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 10 2 2 3 3 4 4 1 1 15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 14 14 5 5 6 6 1 1 7 7 13 13 18 18 12 12 18 18 12 12 13 13 2 2 11 11 11 11 20 20 11 11 19 19 12 12 25 25 11 11 29 29 13 13 30 30 13 13 31 31 18 18 33 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 2 2 2 10 10 10 10 10 10 12 12 10 10 10 10 15 15 15 15 17 17 17 17 17 17 14 14 15 15 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 12 12 12 7 14 7 14 7 14 11 16 1 14 1 14 8 24 8 24 26 27 28 26 27 28 9 10 7 24 8 10 8 10 8 9 8 9 2 16 2 16 19 20 19 20 22 29 22 29 21 25 21 25 21 30 21 30 23 31 23 31 19 32 19 32 23 33 23 33 16 32 16 32 22 34 22 34 20 34 20 34 -26.794 105.9474 -142.0115 -91.8946 87.8268 153.3988 -26.8798 16.5589 -163.7197 -92.423 92.2526 179.7083 -0.068 1.224 -178.5523 0.1932 -179.8903 178.6936 -1.3899 88.5986 -30.2622 -150.3493 -89.6219 151.5173 31.4301 -178.726 0.1918 -0.2347 179.8488 112.3722 -66.3368 -67.4097 113.8813 -179.8428 -1.0372 -0.0773 178.7284 -174.5217 0.568 5.3666 -179.5438 -0.3969 179.696 179.7107 -0.1964 -179.7457 0.5421 0.1397 -179.5726 174.6752 -5.4455 -0.3877 179.4916 0.0755 -179.7341 179.9797 0.1702 0.0976 -179.9901 -179.8075 0.1048 0.0324 179.8764 -179.8484 -0.0044 0.0189 -179.7979 179.7235 -0.0934 0.1184 -179.7214 179.9237 0.0839 0.06 179.9387 -179.8503 0.0284 -0.1204 179.9984 179.7001 -0.1811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69893 LenC2= 11647 LenP2D= 36638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.03D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00229 0.00375 0.00503 0.00860 0.01114 0.01388 0.01655 0.01718 0.01751 0.01869 0.01904 0.01933 0.01976 0.01982 0.02042 0.02080 0.02096 0.02135 0.02192 0.02237 0.02241 0.02361 0.02663 0.02820 0.03109 0.04084 0.05340 0.07304 0.07472 0.07850 0.09140 0.10836 0.11377 0.13262 0.15266 0.15606 0.15738 0.15924 0.15999 0.16005 0.16009 0.16014 0.16131 0.16376 0.17764 0.18141 0.19940 0.21132 0.21887 0.21999 0.22610 0.23464 0.24392 0.24696 0.24877 0.25131 0.26078 0.26635 0.27553 0.29927 0.31530 0.32957 0.33314 0.34240 0.34474 0.34756 0.34884 0.34907 0.34921 0.34959 0.35263 0.35574 0.37193 0.37336 0.38394 0.39289 0.39938 0.40154 0.40796 0.41314 0.42112 0.42732 0.44532 0.46503 0.48466 0.48988 0.49263 0.49692 0.50584 0.53333 0.55126 0.71754 0.84599 0.98094 1.01352 RFO step: Lambda=-2.06945774D-08. 1 2 0.00092234 0.00000070 0.00000065 0.00000013 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 D77 D78 D79 D80 D81 4.29371 3.09446 3.11774 3.58229 2.51842 2.45640 2.42575 2.63926 2.63917 2.79376 2.61820 2.54375 2.74180 2.65850 2.77327 2.73060 2.68513 2.71123 2.70874 2.70825 2.05489 2.66594 2.06882 2.07820 2.08281 2.08101 2.65750 2.06950 2.66516 2.07273 2.64619 2.07162 2.06838 2.69495 2.06946 2.06918 2.09297 1.82686 1.74953 2.04591 1.89500 1.81210 2.05133 1.85651 2.24602 2.17952 1.82363 2.17710 2.02622 2.07987 2.15377 2.28962 1.83653 2.07335 2.12153 2.08828 2.10156 2.09453 2.08602 2.08141 2.07933 2.12238 2.12614 1.94479 2.21203 1.96332 2.13528 2.18452 2.10186 2.05142 2.12987 1.91905 1.92501 1.88392 1.89097 1.93388 1.91123 2.09520 2.07863 2.10931 2.11878 2.07303 2.09118 2.10118 2.07892 2.10308 2.10208 2.08856 2.09241 2.10644 2.08935 2.08740 2.09586 2.09769 2.08964 -0.47388 1.86704 -2.54242 -2.23238 0.80892 1.84224 -1.39965 -0.34690 2.69440 -1.44626 1.74543 3.06681 0.00339 -0.12468 3.09509 -0.00503 3.12464 -3.09915 0.03051 0.96271 -1.12163 3.07416 -2.23724 1.96161 -0.12579 3.11834 -0.00207 0.00436 -3.12491 -2.92042 0.19656 0.22190 -2.94430 -3.05574 0.10831 -0.00088 -3.12001 -3.02173 0.07002 0.12791 -3.06354 -0.01931 3.13453 3.11440 -0.01495 -3.14137 0.00947 0.00833 -3.12401 3.00540 -0.12729 -0.08655 3.06395 -0.01648 -3.13702 3.11255 -0.00799 0.01203 -3.13407 -3.11702 0.02007 0.05119 -3.10810 -3.09972 0.02418 0.00140 -3.13704 3.13358 -0.00486 0.00114 -3.12272 3.12147 -0.00239 -0.00243 3.13639 -3.13945 -0.00063 -0.00444 3.13991 3.13399 -0.00484 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 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 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-0.00014 -0.00010 -0.00005 0.00002 -0.00009 0.00009 0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00001 -0.00007 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00005 0.00013 0.00002 -0.00007 -0.00016 0.00008 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00033 0.00023 0.00008 0.00027 0.00073 -0.00028 0.00018 -0.00017 0.00030 0.00011 0.00004 0.00034 -0.00002 0.00068 0.00032 0.00002 0.00006 -0.00029 -0.00026 0.00157 0.00167 0.00169 0.00196 0.00207 0.00209 -0.00004 0.00000 -0.00002 -0.00005 -0.00077 -0.00082 -0.00064 -0.00070 -0.00040 -0.00035 0.00001 0.00006 0.00005 0.00012 0.00006 0.00012 -0.00011 -0.00008 -0.00011 -0.00009 0.00008 0.00013 0.00009 0.00013 0.00002 0.00001 -0.00004 -0.00006 0.00002 0.00006 -0.00001 0.00003 0.00003 0.00001 0.00005 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 0.00006 0.00005 0.00002 0.00001 0.00003 0.00001 0.00005 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 4.29440 3.09456 3.11775 3.58227 2.51836 2.45634 2.42572 2.63920 2.63918 2.79374 2.61813 2.54376 2.74181 2.65853 2.77327 2.73061 2.68513 2.71127 2.70873 2.70826 2.05488 2.66592 2.06879 2.07816 2.08279 2.08101 2.65750 2.06952 2.66519 2.07273 2.64618 2.07162 2.06838 2.69496 2.06946 2.06919 2.09336 1.82639 1.74981 2.04593 1.89486 1.81199 2.05128 1.85652 2.24593 2.17962 1.82365 2.17709 2.02624 2.07985 2.15381 2.28960 1.83652 2.07334 2.12153 2.08829 2.10156 2.09454 2.08602 2.08140 2.07933 2.12239 2.12622 1.94478 2.21196 1.96329 2.13531 2.18452 2.10185 2.05137 2.12993 1.91918 1.92503 1.88386 1.89081 1.93395 1.91124 2.09519 2.07861 2.10935 2.11880 2.07302 2.09117 2.10117 2.07893 2.10308 2.10208 2.08858 2.09239 2.10644 2.08935 2.08739 2.09586 2.09769 2.08964 -0.47356 1.86726 -2.54234 -2.23211 0.80966 1.84196 -1.39946 -0.34707 2.69470 -1.44615 1.74548 3.06715 0.00337 -0.12399 3.09541 -0.00501 3.12469 -3.09945 0.03025 0.96427 -1.11995 3.07585 -2.23529 1.96368 -0.12371 3.11829 -0.00207 0.00435 -3.12496 -2.92119 0.19574 0.22126 -2.94500 -3.05614 0.10797 -0.00088 -3.11995 -3.02167 0.07013 0.12797 -3.06341 -0.01942 3.13445 3.11429 -0.01504 -3.14129 0.00960 0.00842 -3.12388 3.00542 -0.12728 -0.08659 3.06390 -0.01646 -3.13696 3.11255 -0.00796 0.01206 -3.13406 -3.11696 0.02010 0.05114 -3.10814 -3.09975 0.02415 0.00137 -3.13706 3.13350 -0.00493 0.00120 -3.12266 3.12149 -0.00238 -0.00240 3.13640 -3.13940 -0.00060 -0.00448 3.13990 3.13396 -0.00485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005381 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.411836e-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 1 1 1 2 5 6 7 7 7 8 8 9 10 11 11 11 12 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 2 3 4 10 12 9 9 10 15 17 14 15 14 14 12 13 18 16 19 20 24 21 25 26 27 28 22 29 21 30 23 31 32 23 33 34 2.2721 1.6375 1.6498 1.8957 1.3327 1.2999 1.2837 1.3966 1.3966 1.4784 1.3855 1.3461 1.4509 1.4068 1.4675 1.445 1.4209 1.4347 1.4334 1.4331 1.0874 1.4108 1.0948 1.0997 1.1022 1.1012 1.4063 1.0951 1.4103 1.0968 1.4003 1.0963 1.0945 1.4261 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 10 10 15 14 5 5 6 1 1 7 12 12 13 2 2 11 11 11 19 8 8 9 7 7 8 12 12 21 7 7 7 26 26 27 11 11 22 13 13 21 13 13 23 16 16 19 18 18 23 20 20 22 1 1 1 1 1 1 2 7 7 7 8 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 10 4 10 10 12 15 17 17 15 6 14 14 7 14 14 13 18 18 11 16 16 19 20 20 9 10 10 8 24 24 21 25 25 26 27 28 27 28 28 22 29 29 21 30 30 23 31 31 19 32 32 23 33 33 22 34 34 119.9181 104.6716 100.2409 117.2221 108.5755 103.8255 117.5325 106.3699 128.6874 124.8775 104.4861 124.7385 116.094 119.1675 123.4019 131.1854 105.2251 118.7939 121.5547 119.6498 120.4105 120.0078 119.52 119.256 119.1368 121.6034 121.819 111.4282 126.7402 112.4899 122.3426 125.1636 120.4275 117.5377 122.0327 109.9535 110.2952 107.9409 108.3448 110.8029 109.5056 120.0461 119.097 120.8548 121.3974 118.7759 119.8158 120.3886 119.1132 120.4977 120.4406 119.6654 119.8863 120.6899 119.7109 119.5989 120.0837 120.1887 119.7274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 4 10 2 2 3 3 4 4 1 1 15 15 17 17 10 10 17 17 10 10 10 15 15 15 15 15 14 14 5 5 6 6 1 1 7 7 13 13 18 18 12 12 18 18 12 12 13 13 2 2 11 11 11 11 20 20 11 11 19 19 12 12 25 25 11 11 29 29 13 13 30 30 13 13 31 31 18 18 33 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 2 2 2 10 10 10 10 10 10 12 12 10 10 10 10 15 15 15 15 17 17 17 17 17 17 14 14 15 15 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 12 12 12 7 14 7 14 7 14 11 16 1 14 1 14 8 24 8 24 26 27 28 26 27 28 9 10 7 24 8 10 8 10 8 9 8 9 2 16 2 16 19 20 19 20 22 29 22 29 21 25 21 25 21 30 21 30 23 31 23 31 19 32 19 32 23 33 23 33 16 32 16 32 22 34 22 34 20 34 20 -27.1514 106.9733 -145.67 -127.906 46.3478 105.5524 -80.1938 -19.8758 154.378 -82.8643 100.0059 175.7152 0.194 -7.1434 177.3355 -0.2882 179.0285 -177.5685 1.7482 55.159 -64.2644 176.1361 -128.1846 112.392 -7.2075 178.6675 -0.1186 0.2499 -179.0439 -167.3277 11.2622 12.7139 -168.6962 -175.0812 6.206 -0.0506 -178.7635 -173.1322 4.0116 7.3286 -175.5277 -1.1065 179.5952 178.4418 -0.8566 -179.9872 0.5427 0.4774 -178.9926 172.1967 -7.2929 -4.9587 175.5516 -0.9442 -179.7381 178.3362 -0.4577 0.6894 -179.5689 -178.5919 1.1499 2.933 -178.0808 -177.6008 1.3854 0.08 -179.739 179.5407 -0.2784 0.0655 -178.9184 178.8471 -0.1369 -0.139 179.7021 -179.8772 -0.0361 -0.2546 179.9035 179.5647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.23189999999977 AuxInfo=1/0/N:17,23,22,21,20,19,18,16,15,13,11,12,14,10,8,7,9,5,6,3,4,2,1/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.1,19.1,20.1,21.1/rA:34SOO1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693486 0.000000 1.426387 2.557261 0.000000 1.440858 2.483771 2.510294 0.000000 3.598053 3.577119 3.308805 5.020481 0.000000 4.220890 4.971334 3.696151 5.471393 2.171309 0.000000 2.774992 3.448842 3.868703 3.031245 4.286406 4.431559 0.000000 3.976414 4.521198 4.491797 4.826509 3.310980 3.015504 2.269417 0.000000 3.430696 3.915348 3.168360 4.762370 1.215859 1.207590 3.689842 2.489846 0.000000 1.720691 2.577599 2.590551 2.578020 3.134271 3.444901 1.393703 2.297938 2.613942 0.000000 3.512137 2.421382 3.785318 3.790459 5.304706 6.837917 5.769059 6.912561 5.891911 4.901888 0.000000 2.668728 1.390174 2.925552 3.441823 3.889878 5.518962 4.810666 5.641700 4.520541 3.804774 1.434589 0.000000 4.780404 3.696551 4.772938 5.141481 6.030446 7.670012 7.116789 8.074609 6.777139 6.166250 1.420174 2.434263 0.000000 2.830456 3.460905 3.169563 3.922638 2.295140 2.309229 2.225487 1.377393 1.492044 1.409163 5.761841 4.471274 6.878740 0.000000 3.921890 4.486940 4.790289 4.386304 4.337139 4.208877 1.393471 1.366683 3.607653 2.250053 6.892553 5.785529 8.178288 2.184364 0.000000 3.475348 2.377098 3.330783 4.552192 3.276859 5.143094 5.454154 5.748479 4.190097 4.307155 2.471938 1.374710 2.835735 4.556991 6.186523 0.000000 3.277314 3.846272 4.574326 2.861574 5.582808 5.826802 1.463955 3.679479 5.080361 2.552890 5.866491 5.216623 7.278697 3.656034 2.543239 6.136486 0.000000 3.661989 2.872451 4.230591 3.371762 6.239970 7.557968 5.715363 7.263760 6.627693 5.101802 1.427985 2.518579 2.463388 6.215047 6.983579 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242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74092 1.22754 0.97526 1.00550 1.16675 0.33729 1.79909 1.80125 1.79894 0.20852 0.20700 0.20850 0.74043 0.76690 0.73286 0.46879 0.21722 0.42451 1.13238 0.85924 0.94119 0.94210 1.10373 1.27554 1.05908 0.32250 0.45477 0.39022 1.13255 0.85896 0.96446 1.02010 1.21931 1.09487 1.09662 0.43058 0.33386 0.33388 1.13251 0.85904 0.95643 1.02144 1.22605 0.97123 1.22233 0.46040 0.25303 0.43794 1.13261 0.85888 0.98398 0.90960 0.98521 1.26057 1.10043 0.24330 0.37505 0.30481 1.13265 0.85884 0.99154 0.89994 1.09449 1.27046 0.97079 0.30618 0.35960 0.22450 1.15925 0.83097 0.83848 0.69372 0.99647 0.99914 1.07554 0.09704 0.07770 0.33217 1.15986 0.83022 0.89520 0.77535 1.01394 1.00212 0.87971 0.16948 0.07500 0.24037 1.15947 0.83059 0.89942 0.55909 0.98957 1.01419 0.98472 0.15416 0.19985 0.14355 1.17409 0.81412 0.74831 0.41377 0.87677 0.86640 0.93837 -0.02021 0.03822 0.18678 1.17430 0.81376 0.75547 0.44841 0.91432 0.92919 0.78902 -0.11290 -0.07799 0.20966 1.17436 0.81382 0.76923 0.29565 0.78706 0.91744 0.86020 -0.07060 -0.03660 0.21069 1.17433 0.81380 0.75737 0.43263 0.92239 0.92371 0.77511 -0.26406 -0.15210 0.20044 1.17429 0.81407 0.76606 0.35874 0.87024 0.82812 0.87657 0.01559 0.02988 0.16289 1.17441 0.81426 0.78280 0.42154 0.85874 0.86186 0.84602 0.10634 0.12050 0.18353 1.17435 0.81396 0.75515 0.56775 0.95830 0.92160 0.75245 0.15805 0.06753 0.21482 1.17419 0.81443 0.73081 0.73886 0.97489 0.74803 0.98462 0.18499 0.06874 0.22275 1.17434 0.81399 0.75321 0.53922 0.96105 0.91298 0.75942 0.13264 0.06236 0.22937 1.17436 0.81398 0.75471 0.54522 0.95122 0.91708 0.75877 0.19504 0.09918 0.23821 1.17435 0.81399 0.75431 0.53286 0.92751 0.93827 0.76355 0.13575 0.13426 0.24318 1.17437 0.81412 0.75457 0.51969 0.91842 0.94680 0.76088 -0.05944 0.14894 0.23992 1.17438 0.81411 0.75558 0.52300 0.92124 0.94422 0.75674 -0.03761 0.15980 0.24138 1.17438 0.81413 0.75540 0.51904 0.93439 0.93068 0.75709 0.10754 0.00631 0.23690 0.50729 0.21276 0.50808 0.19381 0.50506 0.23012 0.49003 0.19678 0.50760 0.25095 0.51216 0.21806 0.51834 0.23700 0.51876 0.23742 0.51696 0.24509 0.51876 0.24596 0.51872 0.24821 0.0525 5.2103 3.0534 6.0393 -120.0102 -129.3664 -151.0768 24.2476 5.4586 -1.5292 13.4743 4.1180 -17.5923 24.2476 5.4586 -1.5292 -81.8319 0.2906 101.9343 -9.9576 79.0523 56.5532 11.1163 -8.7077 53.6079 3.6025 -6798.5848 -2214.4628 -652.4404 494.6257 393.2046 267.7185 -15.0733 306.3702 2.9351 -1416.2200 -1432.1539 -540.9945 -26.5997 139.8691 80.9861 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 0 322.23189999999977 AuxInfo=1/0/N:23,22,21,20,19,18,16,13,11,12,2;17,15,14,10,8,7,9,5,6,3,4,1/E:;(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.3,3.3,4.3,5.2,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272135 0.000000 1.637517 3.399339 0.000000 1.649837 3.127852 2.806261 0.000000 3.101887 2.970556 3.278167 4.694986 0.000000 4.796208 4.507315 5.278020 6.157644 2.288897 0.000000 2.908459 4.356347 3.858875 3.125512 4.201503 4.559099 0.000000 4.166386 4.864359 4.936143 4.989266 3.606957 2.819053 2.280496 0.000000 3.535644 3.532002 4.015351 4.952930 1.299871 1.283652 3.643955 2.478790 0.000000 1.895665 3.207442 2.872752 2.794683 2.873293 3.677033 1.396635 2.307141 2.554647 0.000000 3.846912 2.431001 4.396092 4.248948 4.825080 6.662666 6.483861 7.255577 5.723775 5.386413 0.000000 3.120593 1.332689 3.761968 3.996878 3.424826 5.205897 5.576815 6.013648 4.307108 4.349649 1.467549 0.000000 5.138056 3.724172 5.401518 5.612185 5.712198 7.582756 7.855547 8.503330 6.736802 6.694992 1.444970 2.506875 0.000000 3.014121 3.641335 3.761750 4.134105 2.335346 2.359713 2.227487 1.385492 1.450897 1.406819 5.981475 4.713783 7.189348 0.000000 4.069385 5.165596 4.933779 4.476313 4.474752 4.113253 1.396587 1.346096 3.552080 2.236181 7.473211 6.405174 8.815465 2.159770 0.000000 4.010750 2.397284 4.291262 5.195726 3.130876 4.860725 6.313903 6.308763 4.172480 4.969769 2.507394 1.434721 2.871866 4.989265 6.952811 0.000000 3.395680 5.103492 4.270073 2.901738 5.450143 6.027419 1.478394 3.692201 5.057287 2.591815 6.915867 6.277898 8.313287 3.679807 2.549000 7.216119 0.000000 3.822970 2.890314 4.571080 3.639923 5.612061 7.385210 6.308180 7.465609 6.356565 5.444782 1.420909 2.520944 2.477563 6.296872 7.432357 3.814960 6.450531 0.000000 5.702443 4.181124 5.782143 6.503264 5.504469 7.297553 8.359207 8.667056 6.605967 7.078658 2.483355 2.852680 1.433403 7.329453 9.177803 2.448549 9.014192 3.780167 0.000000 6.130812 4.908859 6.362973 6.307971 7.078808 8.976014 8.869499 9.728500 8.091102 7.805843 2.481616 3.815910 1.433144 8.435596 9.922577 4.304728 9.145122 2.845794 2.502314 0.000000 5.241188 3.677152 5.307395 6.331674 4.372886 6.054097 7.691017 7.691939 5.470712 6.343278 2.874960 2.469576 2.479938 6.370271 8.355296 1.410757 8.537130 4.295348 1.410343 3.794497 0.000000 5.067995 4.294153 5.658715 4.642937 6.973266 8.786238 7.526502 8.821526 7.755131 6.752003 2.449004 3.802626 2.840135 7.672508 8.707727 4.955221 7.492051 1.406289 4.273149 2.448808 5.136581 0.000000 6.101910 5.133884 6.471885 5.906763 7.615484 9.501557 8.727335 9.866881 8.528754 7.829765 2.845609 4.312854 2.458680 8.642657 9.875179 5.155478 8.787860 2.461430 3.776954 1.400302 4.938195 1.426108 0.000000 5.041522 6.174761 5.888123 5.235022 5.540273 4.974999 2.181235 2.163421 4.561408 3.275305 8.464184 7.440332 9.830801 3.217415 1.087399 8.023915 2.839167 8.332845 10.235243 10.901031 9.429360 9.565149 10.783442 0.000000 4.015532 2.617271 4.267892 5.401180 2.294984 3.866720 5.950081 5.604717 3.301696 4.581123 3.484505 2.170095 3.965750 4.326895 6.406369 1.094770 7.023297 4.682931 3.452118 5.398230 2.197072 5.916280 6.216950 7.478138 0.000000 3.214281 4.710176 4.324804 2.257934 5.664697 6.421321 2.122435 4.326526 5.401302 2.899002 6.325176 5.864482 7.741834 4.118620 3.298521 6.962259 1.099736 5.692350 8.575029 8.468351 8.239951 6.651267 7.998135 3.655609 6.920348 0.000000 3.446773 5.476197 3.908153 3.003948 5.632107 6.455954 2.128572 4.262307 5.403815 2.958288 7.092864 6.520854 8.427093 4.116464 3.218004 7.417984 1.102178 6.634166 9.119746 9.216308 8.678199 7.610735 8.858630 3.527093 7.252752 1.785272 0.000000 4.467197 6.045851 5.336007 3.930621 6.286792 6.547955 2.097936 3.938565 5.722509 3.435775 7.927925 7.269742 9.342150 4.282829 2.621670 8.193098 1.101224 7.426538 10.045163 10.166603 9.539302 8.441773 9.770181 2.461747 7.946599 1.811722 1.799451 0.000000 3.168648 2.567800 4.193905 2.704958 5.346340 6.984698 5.394361 6.710068 5.917755 4.676483 2.175251 2.737261 3.466324 5.637957 6.547833 4.160167 5.450256 1.095134 4.655475 3.940892 4.928781 2.180978 3.458486 7.395554 4.840388 4.643309 5.701772 6.393255 0.000000 6.754917 5.277393 6.723865 7.534945 6.462150 8.222253 9.440771 9.716552 7.589246 8.150919 3.471808 3.949505 2.184349 8.375846 10.255405 3.439599 10.084816 4.657790 1.096840 2.724795 2.174953 4.907764 4.118683 11.317407 4.359199 9.640585 10.157268 11.123852 5.610768 0.000000 7.122241 5.869141 7.233257 7.370634 7.844036 9.737690 9.895614 10.671527 8.908567 8.789599 3.472320 4.691296 2.187339 9.356946 10.925670 4.932693 10.203902 3.942030 2.730455 1.096252 4.136006 3.447203 2.172725 11.921650 6.014520 9.548064 10.247272 11.235103 5.037118 2.492733 0.000000 6.054275 4.560998 5.988453 7.269067 4.682247 6.175846 8.371005 8.129492 5.767328 6.993221 3.969450 3.458964 3.467392 6.842794 8.919682 2.171806 9.317495 5.389676 2.173811 4.673616 1.094540 6.202449 5.907072 9.996822 2.533358 9.105359 9.444584 10.301755 6.008053 2.501096 4.829369 0.000000 5.455925 4.957375 6.119306 4.699185 7.692558 9.445902 7.688134 9.186197 8.381005 7.090881 3.440276 4.686561 3.935202 8.127173 8.918224 5.932209 7.451599 2.168753 5.368173 3.435915 6.206067 1.095114 2.185368 9.693293 6.840965 6.525533 7.566596 8.337194 2.510737 5.985518 4.346611 7.279833 0.000000 7.078294 6.204904 7.404654 6.749812 8.698373 10.593910 9.667666 10.897774 9.612697 8.828538 3.940479 5.407797 3.453189 9.690387 10.849652 6.224544 9.626360 3.447532 4.666919 2.168367 5.915046 2.186637 1.094965 11.729815 7.294377 8.793072 9.666817 10.587672 4.356973 4.825323 2.507258 6.832916 2.509982 0.000000 0.4503176 0.1532570 0.1228642 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= 248 249 249 249 250 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69893 LenC2= 11403 LenP2D= 35481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.35D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1475.98374280052 -1475.38635129138 0.597391509141 -1476.41915419627 -1.032802904893 -1476.48772964168 -0.068575445403 -1476.51220962335 -0.024479981674 -1476.66001763486 -0.147808011511 -1476.71820072198 -0.058183087120 -1476.73436035950 -0.016159637520 -1476.73701825869 -0.002657899188 -1476.73731745137 -0.000299192677 -1476.73733492223 -0.000017470864 -1476.73734030364 -0.000005381414 -1476.73730691896 0.000033384688 -1476.73730740760 -0.000000488641 -1476.73730740397 0.000000003630 -1476.73730775576 -0.000000351791 -1476.73730784940 -0.000000093645 -1476.73730786272 -0.000000013316 -1476.73730786360 -0.000000000884 -1476.73730786384 -0.000000000241 -1476.73730786384 0.000000000008 -1476.73730786 21 1.473274523525e+03 -7.734979258493e+03 2.650066894398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06619792e-02 2.04989443e+00 1.20128325e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.051365941 -0.010581875 0.105950901 -0.010146376 -0.002489442 0.054969787 -0.039145959 -0.148982232 -0.142592767 -0.032531649 0.182616188 -0.043884558 -0.071568166 -0.043220442 0.054413240 0.053153627 -0.041718981 -0.075801032 0.009114517 0.005952230 0.003032877 0.002844216 0.005039376 0.000593645 0.016975932 0.080626598 0.020551511 0.054521264 -0.019569592 0.016774048 0.011066395 0.002750698 -0.000333176 -0.014668710 0.003528051 0.003884329 -0.014011407 -0.008201975 0.000653989 0.004188097 0.014482273 0.002892366 -0.014125976 -0.016893886 -0.008834086 -0.000161281 -0.015047345 0.001108086 -0.009918544 0.022617734 -0.001334226 0.019679557 -0.004453603 0.000828330 -0.014566106 0.007788042 -0.001063756 0.001068250 -0.015712834 0.002063448 0.013163152 -0.012237176 0.001237462 -0.013142008 0.008491030 -0.000994475 -0.004698395 0.016371111 -0.002275998 -0.000055525 0.002786777 0.000468262 0.000617012 0.002294947 0.000288864 0.002010625 -0.002245139 -0.001627794 0.009655785 -0.007674086 0.007676078 0.001874631 -0.005017111 0.001250301 0.000022582 0.001219361 -0.000165094 -0.003900181 -0.002553171 0.000310700 -0.004320260 -0.002520490 0.000313663 -0.000968539 -0.002949115 0.000366203 0.000763470 0.004391555 -0.000506610 -0.004155970 0.001112527 -0.000214519 0.182616188 0.036138452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.84852555790 -1476.84856562751 -0.000040069615 -1476.84848485910 0.000080768412 -1476.84856110698 -0.000076247882 -1476.84855870567 0.000002401315 -1476.84856824172 -0.000009536057 -1476.84856832628 -0.000000084554 -1476.84856833989 -0.000000013612 -1476.84856834445 -0.000000004563 -1476.84856834449 -0.000000000040 -1476.84856834455 -0.000000000058 -1476.84856834461 -0.000000000056 -1476.84856834 12 1.471010283186e+03 -7.544131276464e+03 2.557587005193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.278885 -18.802484 -18.800771 -18.793820 -18.782709 -18.776806 -14.215660 -14.114983 -14.037378 -10.006503 -10.005846 -9.998226 -9.988049 -9.963597 -9.950897 -9.948215 -9.942728 -9.939760 -9.937122 -9.937046 -9.934268 -9.933672 -9.927783 -7.870765 -5.890982 -5.890297 -5.885237 -1.112714 -0.994653 -0.968249 -0.955773 -0.948378 -0.881991 -0.867286 -0.818701 -0.771981 -0.762761 -0.717918 -0.716228 -0.702022 -0.670155 -0.666430 -0.637951 -0.590470 -0.581657 -0.567811 -0.550420 -0.545316 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74120 1.22710 0.98102 1.00222 1.17729 0.65036 1.79504 1.79599 1.79631 0.21079 0.20913 0.20932 0.65904 0.68641 0.68743 0.54103 0.33530 0.36265 1.13267 0.85897 0.97994 0.90882 1.09729 1.27484 0.94297 0.28995 0.42874 0.38926 1.13292 0.85885 0.98707 1.01780 1.20293 1.17302 0.85755 0.49366 0.46283 0.30283 1.13285 0.85895 0.97782 1.01703 1.20565 0.84055 1.20994 0.50633 0.29669 0.50191 1.13276 0.85883 0.98691 0.95062 0.91411 1.33473 1.03803 0.21553 0.45016 0.34109 1.13279 0.85877 0.99600 0.93118 1.16883 1.10272 1.00573 0.35357 0.30628 0.31438 1.15928 0.83097 0.84030 0.68893 0.98645 1.00046 1.07632 0.08168 0.08856 0.35235 1.15987 0.83018 0.89973 0.75899 0.98531 1.00849 0.90115 0.12499 0.07641 0.27615 1.15963 0.83052 0.89481 0.62348 0.96449 0.99121 0.96692 0.10793 0.16893 0.21627 1.17440 0.81405 0.74828 0.56210 0.81659 0.85033 0.88518 -0.03812 0.06385 0.17867 1.17436 0.81376 0.75542 0.47531 0.90501 0.92761 0.77172 -0.15756 -0.07707 0.21360 1.17445 0.81384 0.77675 0.34866 0.83698 0.91773 0.77285 0.00155 0.04743 0.18769 1.17435 0.81383 0.75658 0.44345 0.91844 0.91754 0.77550 -0.27531 -0.15828 0.20192 1.17426 0.81414 0.76696 0.32408 0.86059 0.83445 0.89786 -0.02118 -0.00675 0.18498 1.17439 0.81427 0.78257 0.40963 0.88173 0.86876 0.82532 0.10709 0.12764 0.19120 1.17446 0.81393 0.76621 0.57766 0.96647 0.92030 0.69517 0.10278 0.07588 0.19939 1.17423 0.81441 0.73872 0.71823 0.99304 0.74164 0.96389 0.18007 0.06948 0.20269 1.17439 0.81398 0.75637 0.56878 0.95897 0.91944 0.73053 0.15442 0.06061 0.21314 1.17445 0.81394 0.76206 0.58250 0.94924 0.92486 0.70679 0.18996 0.07541 0.22658 1.17440 0.81400 0.75608 0.55457 0.92714 0.93211 0.74497 0.13133 0.12127 0.24034 1.17440 0.81411 0.75575 0.53508 0.90999 0.95174 0.74980 -0.05229 0.13834 0.23918 1.17444 0.81412 0.75942 0.54006 0.91136 0.95063 0.73136 -0.03816 0.15371 0.23281 1.17442 0.81415 0.75680 0.53156 0.93315 0.92353 0.74729 0.09721 0.01479 0.23450 0.50862 0.21757 0.50335 0.19543 0.50013 0.19567 0.50700 0.22804 0.51053 0.26733 0.50694 0.19715 0.51389 0.23724 0.51450 0.23994 0.51316 0.24193 0.51435 0.24366 0.51472 0.24685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.932366 -0.303454 -0.489443 -0.547710 -0.222769 -0.170257 -0.105305 -0.021278 0.075810 -0.055333 0.197850 0.122068 0.431997 0.170603 -0.182600 -0.292256 -0.596402 -0.350625 -0.405797 -0.396216 -0.216093 -0.229764 -0.227384 0.273803 0.301222 0.304197 0.264960 0.222140 0.295913 0.248873 0.245555 0.244912 0.241986 0.238428 0.00000 -1.46068789e+00 1.55127675e+00 3.39252556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7127 3.9430 0.8623 5.4840 -100.6523 -128.1378 -152.1567 30.2704 -6.0524 2.6793 26.3300 -1.1556 -25.1744 30.2704 -6.0524 2.6793 -108.3036 -34.0100 47.1466 -23.0764 98.1683 -22.6878 16.3148 -18.4992 6.2350 1.2617 -7120.1334 -2377.1387 -616.6468 369.0927 105.4053 54.5594 184.6515 198.1489 159.4385 -1474.9961 -1573.5551 -533.8928 97.8460 7.7846 -35.3304 0 -1476.8485683 4.163E-9 1.369E-5 19.5756918,-0.8591242,-18.7165676,22.5053265,-4.4998245,1.9919642 C01 [X(C14H11N3O5S1)] -1.4606879 1.5512767 0.3392526 @ 0.000019549 0.000032326 -0.000016757 0.000001606 0.000007969 0.000038521 -0.000005972 0.000000133 -0.000024443 -0.000000722 -0.000026137 0.000014409 0.000029404 0.000005920 0.000015196 -0.000007041 0.000012554 -0.000015655 0.000002731 0.000000800 -0.000013411 -0.000017578 -0.000005207 -0.000005140 -0.000019603 -0.000012100 -0.000045184 -0.000005448 0.000018833 0.000004428 0.000007149 0.000005663 -0.000001237 -0.000020103 -0.000047195 -0.000003738 -0.000009343 0.000000869 0.000000053 0.000022140 -0.000008708 0.000018894 0.000011299 0.000005258 -0.000001984 0.000019654 0.000007995 -0.000013604 -0.000012532 0.000001853 0.000042905 -0.000015037 0.000011650 0.000001752 0.000007562 -0.000006750 -0.000006565 -0.000001338 -0.000001621 0.000005453 -0.000005600 0.000011886 -0.000002497 0.000009124 -0.000009054 0.000009812 -0.000001101 -0.000007575 0.000002407 -0.000000062 -0.000002707 0.000000356 -0.000012620 0.000006783 -0.000007514 0.000007841 0.000001267 -0.000016847 -0.000012970 0.000011516 0.000003683 0.000001624 -0.000006293 0.000005645 0.000006559 -0.000001570 0.000005948 0.000000238 -0.000000883 -0.000005876 -0.000000173 0.000000240 0.000001215 0.000000972 -0.000002017 -0.000014242 0.000000385 -0.000003371 0.000012237 -0.000000595 -0.000002329 0.000011781 322.23189999999977 AuxInfo=1/0/N:23,22,21,20,19,18,16,13,11,12,2;17,15,14,10,8,7,9,5,6,3,4,1/E:;(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.3,3.3,4.3,5.2,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000236065 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.23189999999977 0 1 AuxInfo=1/0/N:23,22,21,20,19,18,16,13,11,12,2;17,15,14,10,8,7,9,5,6,3,4,1/E:;(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.3,3.3,4.3,5.2,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8556.inp" -scrdir="/scratch/" chk=000236065-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 000236065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000157 0.000040 0.150221 0.029425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2038.6854201762 260 608 260 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 AuxInfo=1/0/N:23,22,21,20,19,18,16,13,11,12,2;17,15,14,10,8,7,9,5,6,3,4,1/E:;(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.3,3.3,4.3,5.2,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272135 0.000000 1.637517 3.399340 0.000000 1.649837 3.127852 2.806261 0.000000 3.101887 2.970556 3.278167 4.694986 0.000000 4.796208 4.507316 5.278020 6.157644 2.288897 0.000000 2.908459 4.356346 3.858874 3.125512 4.201503 4.559099 0.000000 4.166386 4.864359 4.936143 4.989265 3.606957 2.819054 2.280496 0.000000 3.535644 3.532002 4.015351 4.952930 1.299871 1.283652 3.643955 2.478790 0.000000 1.895665 3.207442 2.872752 2.794683 2.873293 3.677034 1.396634 2.307141 2.554648 0.000000 3.846912 2.431001 4.396093 4.248948 4.825081 6.662666 6.483861 7.255578 5.723776 5.386413 0.000000 3.120593 1.332689 3.761968 3.996878 3.424826 5.205898 5.576815 6.013648 4.307108 4.349650 1.467549 0.000000 5.138057 3.724173 5.401518 5.612185 5.712198 7.582756 7.855547 8.503330 6.736802 6.694993 1.444970 2.506875 0.000000 3.014121 3.641335 3.761750 4.134105 2.335346 2.359713 2.227487 1.385492 1.450897 1.406819 5.981475 4.713783 7.189348 0.000000 4.069385 5.165595 4.933779 4.476312 4.474752 4.113253 1.396587 1.346096 3.552080 2.236181 7.473211 6.405174 8.815465 2.159771 0.000000 4.010750 2.397284 4.291262 5.195726 3.130875 4.860725 6.313902 6.308763 4.172480 4.969769 2.507394 1.434721 2.871866 4.989265 6.952810 0.000000 3.395681 5.103492 4.270073 2.901738 5.450144 6.027420 1.478395 3.692201 5.057288 2.591815 6.915867 6.277898 8.313287 3.679808 2.549001 7.216118 0.000000 3.822970 2.890314 4.571080 3.639923 5.612061 7.385211 6.308180 7.465609 6.356565 5.444783 1.420908 2.520944 2.477563 6.296873 7.432357 3.814960 6.450531 0.000000 5.702443 4.181124 5.782143 6.503263 5.504469 7.297553 8.359207 8.667057 6.605967 7.078658 2.483355 2.852680 1.433403 7.329453 9.177803 2.448550 9.014192 3.780167 0.000000 6.130813 4.908859 6.362973 6.307971 7.078808 8.976015 8.869498 9.728500 8.091102 7.805844 2.481616 3.815910 1.433144 8.435596 9.922577 4.304728 9.145122 2.845794 2.502313 0.000000 5.241188 3.677153 5.307395 6.331674 4.372886 6.054097 7.691017 7.691940 5.470712 6.343278 2.874961 2.469576 2.479939 6.370270 8.355295 1.410757 8.537130 4.295348 1.410344 3.794498 0.000000 5.067995 4.294152 5.658715 4.642937 6.973265 8.786238 7.526501 8.821526 7.755131 6.752003 2.449004 3.802625 2.840135 7.672507 8.707726 4.955221 7.492050 1.406289 4.273148 2.448808 5.136581 0.000000 6.101910 5.133884 6.471885 5.906762 7.615483 9.501557 8.727334 9.866881 8.528753 7.829765 2.845609 4.312853 2.458680 8.642656 9.875179 5.155478 8.787859 2.461429 3.776954 1.400302 4.938196 1.426108 0.000000 5.041522 6.174760 5.888122 5.235022 5.540273 4.974999 2.181235 2.163420 4.561407 3.275304 8.464184 7.440332 9.830801 3.217415 1.087399 8.023915 2.839168 8.332845 10.235243 10.901031 9.429360 9.565149 10.783442 0.000000 4.015532 2.617272 4.267893 5.401180 2.294984 3.866720 5.950081 5.604718 3.301697 4.581124 3.484506 2.170095 3.965750 4.326895 6.406369 1.094770 7.023298 4.682932 3.452118 5.398230 2.197071 5.916280 6.216950 7.478138 0.000000 3.214280 4.710175 4.324803 2.257933 5.664697 6.421321 2.122435 4.326526 5.401301 2.899002 6.325176 5.864481 7.741834 4.118620 3.298521 6.962258 1.099736 5.692350 8.575028 8.468351 8.239951 6.651267 7.998135 3.655609 6.920348 0.000000 3.446773 5.476197 3.908152 3.003948 5.632107 6.455955 2.128573 4.262307 5.403815 2.958287 7.092864 6.520854 8.427093 4.116464 3.218005 7.417984 1.102178 6.634167 9.119746 9.216308 8.678199 7.610735 8.858629 3.527093 7.252752 1.785271 0.000000 4.467196 6.045850 5.336006 3.930621 6.286792 6.547955 2.097936 3.938564 5.722509 3.435775 7.927924 7.269742 9.342150 4.282829 2.621670 8.193097 1.101224 7.426538 10.045163 10.166604 9.539302 8.441772 9.770180 2.461747 7.946599 1.811722 1.799451 0.000000 3.168648 2.567800 4.193905 2.704957 5.346340 6.984698 5.394360 6.710068 5.917755 4.676483 2.175251 2.737261 3.466325 5.637956 6.547833 4.160167 5.450256 1.095134 4.655475 3.940892 4.928782 2.180978 3.458486 7.395554 4.840388 4.643308 5.701772 6.393255 0.000000 6.754917 5.277394 6.723866 7.534945 6.462150 8.222254 9.440770 9.716553 7.589246 8.150920 3.471809 3.949505 2.184349 8.375846 10.255405 3.439600 10.084817 4.657790 1.096840 2.724796 2.174954 4.907765 4.118683 11.317408 4.359199 9.640585 10.157268 11.123852 5.610769 0.000000 7.122241 5.869140 7.233257 7.370634 7.844036 9.737690 9.895613 10.671527 8.908566 8.789600 3.472319 4.691295 2.187338 9.356945 10.925670 4.932693 10.203902 3.942029 2.730454 1.096251 4.136006 3.447203 2.172725 11.921650 6.014519 9.548063 10.247271 11.235102 5.037118 2.492733 0.000000 6.054275 4.560999 5.988454 7.269067 4.682247 6.175846 8.371005 8.129492 5.767328 6.993222 3.969450 3.458964 3.467392 6.842794 8.919682 2.171806 9.317496 5.389676 2.173811 4.673616 1.094540 6.202448 5.907072 9.996822 2.533358 9.105358 9.444584 10.301755 6.008054 2.501096 4.829368 0.000000 5.455925 4.957375 6.119306 4.699185 7.692558 9.445902 7.688133 9.186197 8.381004 7.090881 3.440276 4.686561 3.935202 8.127173 8.918223 5.932209 7.451599 2.168753 5.368172 3.435916 6.206068 1.095114 2.185368 9.693292 6.840965 6.525532 7.566595 8.337193 2.510737 5.985518 4.346611 7.279833 0.000000 7.078295 6.204904 7.404655 6.749812 8.698373 10.593910 9.667666 10.897774 9.612697 8.828538 3.940479 5.407797 3.453189 9.690386 10.849652 6.224544 9.626360 3.447531 4.666919 2.168367 5.915046 2.186638 1.094965 11.729815 7.294377 8.793071 9.666817 10.587672 4.356973 4.825323 2.507258 6.832915 2.509982 0.000000 C14H11N3O5S 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 0 322.23189999999977 AuxInfo=1/0/N:23,22,21,20,19,18,16,13,11,12,2;17,15,14,10,8,7,9,5,6,3,4,1/E:;(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.1;2.3,3.3,4.3,5.2,8.1,9.1,10.1,11.1,12.3/rA:34S3O1O1O1O1O1NN2NC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s1;;;;;s5s6;s1s7;;s2s11;s11;s8s9s10;s7s8;s12;s7;s11;s13;s13;s16s19;s18;s20s22;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503176 0.1532570 0.1228642 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= 13530 NPrTT= 69893 LenC2= 11403 LenP2D= 35481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.35D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1475.94431524231 -1475.97291216742 -0.028596925114 -1470.48021107501 5.492701092409 -1475.82195569403 -5.341744619015 -1476.67641674713 -0.854461053105 -1473.71122882790 2.965187919230 -1476.16991665378 -2.458687825879 -1474.74789782383 1.422018829952 -1476.64068580103 -1.892787977199 -1476.37180517207 0.268880628962 -1476.79840798267 -0.426602810607 -1476.81699412220 -0.018586139530 -1476.84326617436 -0.026272052155 -1476.84779323368 -0.004527059319 -1476.84831868727 -0.000525453596 -1476.84844185868 -0.000123171410 -1476.84849904493 -0.000057186247 -1476.84850804602 -0.000009001087 -1476.84838864888 0.000119397134 -1476.84849968215 -0.000111033267 -1476.84850945696 -0.000009774810 -1476.84851004259 -0.000000585628 -1476.84851026772 -0.000000225129 -1476.84851034354 -0.000000075825 -1476.84851035764 -0.000000014096 -1476.84851036162 -0.000000003981 -1476.84851036187 -0.000000000253 -1476.84851036195 -0.000000000077 -1476.84851036195 -0.000000000001 -1476.84851036 29 1.471010756729e+03 -7.544132564868e+03 2.557587877601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539435. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 9.95D+03 9.68D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 5.66D+03 1.66D+01. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.50D+01 9.35D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.61D-02 1.75D-02. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D-05 2.92D-04. 30 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.38D-09 2.03D-06. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.37D-13 5.03D-08. 1 vectors produced by pass 7 Test12= 1.50D-14 1.00D-09 XBig12= 3.09D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.985 -28.379 274.108 0.186 2.866 122.893 1721.295 -496.982 972.770 215.522 -125.747 414.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3344.100S 2017-12-16T18:16:01.000+01:00 -88.27888 -18.80248 -18.80074 -18.79381 -18.78272 -18.77678 -14.21565 -14.11498 -14.03737 -10.00649 -10.00583 -9.99822 -9.98803 -9.96360 -9.95089 -9.94821 -9.94272 -9.93975 -9.93712 -9.93703 -9.93426 -9.93367 -9.92778 -7.87076 -5.89098 -5.89030 -5.88524 -1.11270 -0.99465 -0.96825 -0.95576 -0.94837 -0.88199 -0.86728 -0.81870 -0.77198 -0.76276 -0.71791 -0.71623 -0.70202 -0.67015 -0.66643 -0.63795 -0.59047 -0.58165 -0.56781 -0.55042 -0.54531 -0.50460 -0.48840 -0.48248 -0.47734 -0.47043 -0.46826 -0.45688 -0.45176 -0.44334 -0.43393 -0.42703 -0.42238 -0.40827 -0.40778 -0.40162 -0.39600 -0.39006 -0.38300 -0.37856 -0.37078 -0.35634 -0.33129 -0.32916 -0.32127 -0.30893 -0.28772 -0.27330 -0.26955 -0.26712 -0.25907 -0.25879 -0.25407 -0.25387 -0.25218 -0.24402 -0.23781 -0.23291 -0.21374 -0.18084 -0.13771 -0.09091 -0.06974 -0.06752 -0.05407 -0.03963 -0.02639 -0.01929 0.02236 0.03275 0.04824 0.07405 0.07924 0.08538 0.09067 0.09820 0.10425 0.10743 0.11108 0.11683 0.13066 0.13895 0.14229 0.14368 0.15383 0.16312 0.16696 0.18290 0.18669 0.19891 0.20406 0.20985 0.21441 0.22143 0.23112 0.23437 0.24207 0.24480 0.25223 0.26141 0.27057 0.27706 0.27901 0.28121 0.28787 0.30089 0.30724 0.31145 0.32098 0.32432 0.32812 0.33031 0.33807 0.34113 0.34687 0.36061 0.36330 0.36590 0.37201 0.37472 0.37662 0.38245 0.38731 0.39275 0.39665 0.40622 0.41280 0.41378 0.42080 0.43457 0.44004 0.46357 0.46905 0.47703 0.48448 0.50041 0.51349 0.52683 0.54146 0.54409 0.55246 0.55824 0.56654 0.57280 0.58454 0.58731 0.59217 0.59397 0.61221 0.62246 0.62887 0.64761 0.66712 0.68228 0.68863 0.69753 0.70674 0.70825 0.72676 0.72844 0.74753 0.75708 0.76214 0.77455 0.79323 0.80932 0.82801 0.83243 0.84409 0.85505 0.86908 0.88129 0.89775 0.91688 0.92631 0.93820 0.95774 0.96541 0.97233 0.98189 0.98750 0.99471 1.02998 1.04254 1.06074 1.06811 1.10314 1.10788 1.12687 1.14511 1.15365 1.16648 1.18835 1.21959 1.28357 1.30273 1.34153 1.35582 1.37627 1.41155 1.44952 1.47795 1.49224 1.59606 1.71226 1.76121 5.09312 5.11247 5.16475 7.38649 22.22504 22.32253 22.42470 22.44430 22.51319 22.53547 22.54926 22.57099 22.62174 22.62597 22.66247 22.68055 22.72893 22.76045 31.32322 31.40784 31.51132 41.38439 41.42106 41.45441 41.53629 41.55409 191.62875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H 0.932158 -0.303546 -0.489440 -0.547748 -0.222755 -0.170249 -0.105464 -0.021310 0.075799 -0.055123 0.197748 0.122484 0.431977 0.170663 -0.182539 -0.292541 -0.596208 -0.350506 -0.405787 -0.396233 -0.216112 -0.229744 -0.227376 0.273779 0.301302 0.304144 0.264907 0.222112 0.295886 0.248877 0.245544 0.244904 0.241973 0.238424 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 23 S O O O O O N N N C C C C C C C C C C C C C C 0.932158 -0.303546 -0.489440 -0.547748 -0.222755 -0.170249 -0.105464 -0.021310 0.075799 -0.055123 0.197748 0.122484 0.431977 0.170663 0.091240 0.008762 0.194955 -0.054620 -0.156910 -0.150689 0.028792 0.012228 0.011048 0.00000 -1.39000505e+00 -1.57046668e+00 -5.06885769e-01 4.71984759e+02 -2.83790644e+01 2.74108311e+02 1.85561362e-01 2.86571582e+00 1.22893050e+02 -9.7066 -5.2877 -0.4293 0.0013 0.0015 0.0023 6.8154 17.5800 27.7309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4576 17.5337 27.6502 43.8950 48.3747 57.0530 88.1457 91.4878 110.5337 114.0801 137.4319 151.8340 172.9201 189.1947 224.0971 239.0335 267.7671 278.3178 291.8142 305.9955 362.4629 379.9405 387.2303 420.4581 450.3429 451.3307 467.0163 476.2975 523.2267 543.9411 546.9843 572.6135 610.7789 631.5029 656.1307 680.7472 705.0052 725.7073 749.2319 757.3032 775.7193 777.5757 781.7471 803.2652 828.7766 873.1776 876.9163 899.6168 938.5623 949.6966 979.0050 995.0707 1005.6142 1022.3119 1041.2276 1057.0724 1068.8669 1086.4789 1125.1913 1141.7649 1175.2085 1181.0368 1184.6464 1223.1858 1234.2810 1250.4263 1288.0445 1292.6929 1297.7873 1341.3488 1350.4755 1372.3334 1399.6145 1412.9727 1417.3048 1431.7747 1441.7660 1442.4796 1448.7062 1470.6516 1487.0526 1509.4054 1541.4168 1566.4454 1611.2760 3016.4948 3115.8339 3130.4427 3132.1026 3135.0970 3142.6268 3154.6637 3155.4464 3170.2740 3172.3386 3242.0843 7.3940 5.9578 6.1810 5.0256 1.4135 8.3840 6.1209 4.5295 8.1543 8.5592 8.3718 8.7208 4.7407 4.6173 7.5767 7.2017 5.5399 5.6132 6.9759 5.9358 5.7302 10.0316 11.4860 3.4120 7.0267 4.5891 4.0397 7.3928 6.3633 3.8749 6.1998 5.8653 7.7688 4.0710 2.9218 7.1955 5.6787 12.8629 1.6830 11.9526 10.8913 1.9433 2.9162 1.4516 1.8142 9.9704 6.4429 1.6361 1.4355 8.2080 1.3994 1.4087 1.3824 2.8739 2.8301 2.4085 2.8298 2.2714 1.3291 1.4538 1.1341 2.8045 1.2402 2.5376 1.7490 2.3419 8.0209 2.1513 3.5956 7.5989 3.4141 12.6217 2.8632 2.2256 6.9685 2.1948 3.9610 2.6407 1.0995 1.7042 1.0881 3.5745 4.4096 6.4852 6.1042 1.0330 1.1024 1.0880 1.0879 1.1033 1.0893 1.0927 1.0940 1.1005 1.0988 1.0995 0.0001 0.0011 0.0028 0.0057 0.0019 0.0161 0.0280 0.0223 0.0587 0.0656 0.0932 0.1185 0.0835 0.0974 0.2242 0.2424 0.2340 0.2562 0.3500 0.3275 0.4436 0.8532 1.0147 0.3554 0.8396 0.5508 0.5191 0.9881 1.0264 0.6755 1.0929 1.1331 1.7076 0.9565 0.7411 1.9646 1.6630 3.9913 0.5566 4.0388 3.8614 0.6923 1.0500 0.5518 0.7342 4.4789 2.9191 0.7802 0.7450 4.3617 0.7902 0.8218 0.8237 1.7697 1.8078 1.5857 1.9048 1.5798 0.9914 1.1167 0.9229 2.3048 1.0254 2.2370 1.5699 2.1574 7.8403 2.1180 3.5680 8.0553 3.6686 14.0051 3.3045 2.6180 8.2474 2.6510 4.8512 3.2373 1.3596 2.1716 1.4176 4.7982 6.1730 9.3757 9.3373 5.5382 6.3059 6.2819 6.2881 6.3891 6.3386 6.4072 6.4180 6.5170 6.5151 6.8089 3.2110 1.9198 3.4457 0.8884 0.3061 6.3363 11.4511 1.2746 1.9556 0.1456 8.2124 3.6705 10.6177 18.5068 3.4717 11.1056 1.3094 16.7964 9.3512 23.0309 19.7439 35.1700 69.1004 7.4481 91.5561 17.4069 1.3932 16.3670 2.9883 7.5367 4.6910 7.4887 8.3945 15.1071 0.8768 4.0849 1.7843 0.4419 4.5440 24.1162 66.4205 74.1024 30.1504 24.4604 46.0998 35.7763 23.0422 6.8354 0.4606 27.6470 2.0804 0.8019 0.7733 1.9962 3.4136 1.6462 1.0719 6.1379 1.6380 5.1905 10.5365 24.2775 6.6467 100.2132 53.1854 135.8935 36.2231 44.1786 4.0213 58.5147 30.7591 167.7722 104.9950 0.2624 19.9194 16.3551 14.0004 10.1062 55.0216 44.7032 53.3528 75.8900 5.3042 111.3616 11.5848 26.8863 14.4146 0.3421 3.0728 7.0221 7.7278 8.4184 15.7224 32.8244 17.2895 0.3770 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.01 0.17 0.06 -0.01 0.15 0.17 0.00 0.18 -0.02 -0.01 0.20 0.02 -0.01 0.16 -0.11 0.00 -0.01 -0.05 -0.01 -0.12 -0.11 0.00 -0.18 -0.05 -0.01 0.04 -0.02 -0.01 0.00 0.03 0.00 0.00 0.04 0.00 0.07 0.01 0.02 -0.11 -0.06 -0.01 -0.04 -0.11 0.00 -0.23 0.02 0.00 0.04 -0.03 -0.01 -0.13 0.05 0.00 0.03 0.00 0.02 -0.13 0.01 0.02 -0.18 0.00 0.01 -0.06 0.04 0.01 -0.05 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