Gaussian 09 GINC-KIMIK2079 CBGUSER 000267993 EM64L-G09RevD.01 1-Mar-2018 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 308.2946999999998 0 1 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1035.inp" -scrdir="/scratch/" chk=000267993.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267993 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 20 20 21 21 21 11 17 17 8 8 7 9 11 12 13 17 15 18 10 14 15 16 22 23 20 24 25 21 26 27 18 28 29 19 30 19 31 32 33 34 35 36 37 1.8306 1.79 1.6656 1.2195 1.2224 1.3646 1.4104 1.456 1.5006 1.494 1.3384 1.3514 1.4827 1.44 1.4076 1.4422 1.4089 1.1245 1.1193 1.5221 1.1191 1.1127 1.5243 1.1167 1.1161 1.3866 1.0979 1.0791 1.3797 1.0895 1.4258 1.0947 1.0945 1.1058 1.0977 1.0974 1.0993 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 11 7 7 9 12 12 13 5 3 3 4 5 5 10 9 9 15 1 1 1 5 5 22 6 6 6 20 20 24 6 6 6 21 21 26 9 9 18 7 7 10 10 10 19 1 1 2 8 8 14 16 16 18 12 12 12 32 32 33 13 13 13 35 35 36 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 9 11 11 13 17 17 15 4 18 18 10 14 14 15 16 16 5 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 18 28 28 10 29 29 19 30 30 2 6 6 14 19 19 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 104.0658 110.9557 120.5052 128.3638 115.5129 120.9803 123.5061 108.1413 124.5281 117.9215 117.5438 105.6293 132.758 121.6118 105.2345 120.0221 134.7429 107.7957 111.9878 107.4765 111.1451 110.8765 107.5214 110.7168 109.8668 108.3093 110.3225 111.1579 106.3543 111.3116 110.5069 108.3466 110.999 110.2845 105.1857 116.1766 122.1305 121.6929 110.0225 122.7776 127.1998 118.5971 119.9242 121.4786 120.5626 115.283 124.147 118.8187 117.9438 123.2344 120.3355 121.1805 118.4838 113.0508 112.0415 110.8554 106.8446 107.6552 106.0163 112.1734 112.3921 110.7982 106.823 107.4123 106.9393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 17 17 17 11 11 9 11 7 7 11 11 7 7 7 9 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 5 5 3 3 4 4 5 5 14 14 5 5 10 10 9 9 16 16 9 9 15 15 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 28 28 10 10 30 30 8 8 14 14 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 17 17 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 18 18 18 18 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 5 22 23 2 6 15 15 10 14 10 14 1 22 23 1 22 23 20 24 25 20 24 25 21 26 27 21 26 27 1 2 1 2 10 29 14 19 14 19 15 16 15 16 18 28 18 28 7 29 7 29 19 30 19 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 19 8 19 18 31 18 31 16 31 16 31 106.6706 -15.8894 -133.7628 20.4805 -160.4729 -1.3705 -176.9476 1.1325 -178.5034 176.2715 -3.3644 103.2128 -133.7107 -14.1734 -71.5173 51.5592 171.0964 88.4765 -149.4187 -33.6382 -91.2351 30.8697 146.6502 94.7484 -141.4311 -26.6797 -85.5481 38.2724 153.0238 -179.7082 -0.7001 0.604 179.612 1.0413 -178.8752 -167.3369 13.2789 13.5498 -165.8345 -0.4661 179.7467 179.22 -0.5672 178.8584 -1.2467 -0.7299 179.165 -0.3394 179.5724 179.4012 -0.6869 0.9848 -179.1185 -178.7262 1.1705 -61.5073 59.2919 177.5068 176.655 -62.5458 55.6691 58.9247 179.724 -62.0611 -59.1579 61.2352 -179.1889 177.3014 -62.3054 57.2705 61.1334 -178.4735 -58.8976 -177.6966 1.653 2.408 -178.2423 -0.1155 -179.9527 179.9895 0.1523 178.0769 -2.0815 -1.2781 178.5635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69122 LenC2= 12133 LenP2D= 37380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.91D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00424 0.00445 0.00484 0.00570 0.00648 0.00932 0.01163 0.01326 0.01599 0.01677 0.01725 0.01776 0.01807 0.01959 0.02047 0.02120 0.02173 0.02204 0.02427 0.03884 0.03976 0.04274 0.04483 0.04922 0.05151 0.05396 0.05552 0.05599 0.05710 0.05733 0.06684 0.07973 0.09371 0.09449 0.10270 0.10947 0.12687 0.12833 0.13812 0.15175 0.15860 0.15986 0.15988 0.16000 0.16000 0.16008 0.16017 0.16025 0.16087 0.19106 0.21422 0.21776 0.22236 0.22503 0.22960 0.23459 0.23952 0.24675 0.24882 0.24988 0.25033 0.25222 0.25407 0.25656 0.27546 0.29964 0.30076 0.30944 0.31327 0.31779 0.31848 0.31901 0.32200 0.32348 0.32493 0.32980 0.33285 0.33771 0.33861 0.33903 0.33969 0.33984 0.34249 0.34288 0.34614 0.34860 0.35948 0.36068 0.36462 0.37377 0.39548 0.40656 0.41955 0.43094 0.43660 0.45246 0.47485 0.47889 0.48828 0.52792 0.55736 0.69416 0.77721 0.93487 RFO step: Lambda=-1.15586948D-07. 1 2 0.00109261 0.00000031 0.00000013 0.00000003 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 R37 R38 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 A60 A61 A62 A63 A64 A65 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 D82 D83 D84 D85 3.59936 3.56154 3.24242 2.44169 2.44344 2.65283 2.63925 2.73037 2.82469 2.81755 2.57840 2.56454 2.80376 2.72107 2.66382 2.71961 2.68592 2.09442 2.07324 2.91419 2.08389 2.08985 2.91677 2.08605 2.08780 2.65803 2.06892 2.05670 2.64741 2.06776 2.69945 2.06442 2.08906 2.08360 2.08807 2.08756 2.08491 2.08813 1.75762 1.94432 2.07848 2.25663 2.01333 2.09824 2.17148 1.84688 2.15894 2.05968 2.06454 1.85403 2.28873 2.14029 1.83202 2.08876 2.36237 1.97668 1.82331 1.85812 1.96136 1.89187 1.95032 1.95365 1.88243 1.86853 1.92393 1.93811 1.89486 1.96754 1.90013 1.86356 1.92868 1.92696 1.87350 2.01462 2.15548 2.11308 1.94719 2.08292 2.25307 2.07370 2.10755 2.10191 2.13357 1.97283 2.17631 2.05850 2.06247 2.16217 2.08664 2.12783 2.06870 1.94730 1.93644 1.91306 1.89383 1.88316 1.88832 1.94193 1.93710 1.91687 1.89094 1.88611 1.88933 1.86227 -0.27757 -2.34357 0.33515 -2.83788 -0.02534 -3.08251 0.02187 -3.10210 3.06811 -0.05586 1.75832 -2.46364 -0.29948 -1.28165 0.77957 2.94373 1.55659 -2.60727 -0.57108 -1.56770 0.55162 2.58782 1.58059 -2.55594 -0.53838 -1.57913 0.56752 2.58509 -3.10545 0.00382 0.05510 -3.11882 0.01867 -3.12415 -3.08097 0.07076 0.06751 -3.06395 -0.00968 3.13975 3.11615 -0.01760 3.12520 -0.01959 0.00369 -3.14109 -0.00578 3.13718 3.12611 -0.01411 0.01599 -3.13212 -3.11482 0.02025 -1.04497 1.06904 -3.12976 -3.14019 -1.02619 1.05820 1.04230 -3.12688 -1.04249 -1.01112 1.09600 -3.09868 3.14142 -1.03464 1.05387 1.07144 -3.10462 -1.01611 -3.11912 0.01171 0.02558 -3.12677 -0.00151 3.13515 -3.13660 0.00006 3.11771 -0.01912 -0.01310 3.13325 0.00000 0.00007 -0.00005 0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00008 0.00005 0.00010 -0.00006 0.00003 -0.00012 0.00006 0.00002 0.00000 0.00001 0.00043 0.00035 0.00051 -0.00042 -0.00047 0.00040 0.00019 0.00002 -0.00029 0.00028 -0.00003 -0.00016 -0.00007 -0.00025 -0.00043 -0.00034 -0.00052 0.00098 0.00090 0.00082 0.00080 0.00072 0.00064 -0.00056 -0.00043 -0.00063 -0.00037 -0.00024 -0.00044 -0.00018 -0.00022 -0.00037 -0.00042 -0.00068 -0.00020 -0.00068 -0.00077 -0.00082 -0.00091 -0.00042 -0.00031 -0.00014 -0.00003 0.00035 0.00015 0.00000 -0.00020 0.00070 0.00016 0.00057 0.00003 0.00007 -0.00005 0.00021 0.00010 -0.00025 -0.00019 -0.00031 -0.00019 -0.00013 -0.00025 -0.00008 -0.00002 -0.00014 -0.00025 -0.00029 -0.00031 -0.00042 -0.00046 -0.00048 -0.00026 -0.00030 -0.00031 -0.00009 0.00000 0.00010 0.00020 -0.00007 -0.00008 0.00005 0.00004 0.00013 0.00014 0.00003 0.00004 3.59944 3.56179 3.24227 2.44179 2.44351 2.65293 2.63916 2.73031 2.82455 2.81747 2.57848 2.56457 2.80365 2.72109 2.66377 2.71961 2.68595 2.09434 2.07327 2.91420 2.08387 2.08986 2.91675 2.08605 2.08780 2.65808 2.06892 2.05672 2.64738 2.06777 2.69952 2.06443 2.08907 2.08365 2.08804 2.08759 2.08493 2.08815 1.75769 1.94436 2.07856 2.25653 2.01318 2.09807 2.17180 1.84678 2.15888 2.05970 2.06458 1.85407 2.28870 2.14028 1.83196 2.08877 2.36242 1.97670 1.82335 1.85816 1.96139 1.89190 1.95015 1.95367 1.88241 1.86861 1.92386 1.93819 1.89477 1.96745 1.90027 1.86354 1.92874 1.92707 1.87328 2.01466 2.15552 2.11300 1.94728 2.08289 2.25302 2.07368 2.10757 2.10192 2.13366 1.97291 2.17614 2.05852 2.06250 2.16211 2.08668 2.12780 2.06869 1.94727 1.93646 1.91298 1.89388 1.88326 1.88826 1.94195 1.93699 1.91693 1.89096 1.88610 1.88935 1.86270 -0.27722 -2.34307 0.33472 -2.83835 -0.02493 -3.08232 0.02189 -3.10239 3.06839 -0.05589 1.75816 -2.46371 -0.29973 -1.28209 0.77923 2.94321 1.55757 -2.60637 -0.57026 -1.56690 0.55234 2.58845 1.58004 -2.55637 -0.53900 -1.57950 0.56728 2.58465 -3.10562 0.00359 0.05473 -3.11924 0.01799 -3.12435 -3.08165 0.06999 0.06669 -3.06486 -0.01010 3.13944 3.11601 -0.01763 3.12555 -0.01944 0.00369 -3.14130 -0.00509 3.13734 3.12668 -0.01408 0.01606 -3.13217 -3.11460 0.02035 -1.04522 1.06885 -3.13007 -3.14039 -1.02632 1.05795 1.04222 -3.12690 -1.04263 -1.01138 1.09571 -3.09898 3.14100 -1.03510 1.05339 1.07118 -3.10492 -1.01642 -3.11921 0.01172 0.02568 -3.12657 -0.00158 3.13508 -3.13656 0.00010 3.11784 -0.01898 -0.01307 3.13329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.004691 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551978e-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 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 18 19 20 20 20 21 21 21 11 17 17 8 8 7 9 11 12 13 17 15 18 10 14 15 16 22 23 20 24 25 21 26 27 18 28 29 19 30 19 31 32 33 34 35 36 37 1.9047 1.8847 1.7158 1.2921 1.293 1.4038 1.3966 1.4448 1.4948 1.491 1.3644 1.3571 1.4837 1.4399 1.4096 1.4392 1.4213 1.1083 1.0971 1.5421 1.1027 1.1059 1.5435 1.1039 1.1048 1.4066 1.0948 1.0884 1.401 1.0942 1.4285 1.0924 1.1055 1.1026 1.105 1.1047 1.1033 1.105 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A60 A61 A62 A63 A64 A65 11 7 7 9 12 12 13 5 3 3 4 5 5 10 9 9 15 1 1 1 5 5 22 6 6 6 20 20 24 6 6 6 21 21 26 9 9 18 7 7 10 10 10 19 1 1 2 8 8 14 16 16 18 12 12 12 32 32 33 13 13 13 35 35 36 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 9 11 11 13 17 17 15 4 18 18 10 14 14 15 16 16 5 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 18 28 28 10 29 29 19 30 30 2 6 6 14 19 19 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 100.704 111.4015 119.0883 129.2953 115.3553 120.2201 124.4166 105.8183 123.6981 118.011 118.2896 106.2283 131.1345 122.6295 104.9669 119.677 135.354 113.2554 104.4678 106.4626 112.3775 108.3959 111.745 111.9356 107.8553 107.0591 110.2332 111.0457 108.5674 112.7316 108.8695 106.7742 110.505 110.4064 107.3436 115.4293 123.4999 121.0705 111.5658 119.3427 129.0915 118.8145 120.7538 120.4306 122.2447 113.0348 124.6936 117.9431 118.1706 123.8835 119.5555 121.916 118.528 111.5719 110.9497 109.6104 108.5085 107.897 108.1927 111.2641 110.9879 109.8284 108.3427 108.0659 108.2508 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D82 D83 D84 17 17 17 11 11 9 11 7 7 11 11 7 7 7 9 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 5 5 3 3 4 4 5 5 14 14 5 5 10 10 9 9 16 16 9 9 15 15 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 28 28 10 10 30 30 8 8 14 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 11 11 11 17 17 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 18 18 18 18 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 5 22 23 2 6 15 15 10 14 10 14 1 22 23 1 22 23 20 24 25 20 24 25 21 26 27 21 26 27 1 2 1 2 10 29 14 19 14 19 15 16 15 16 18 28 18 28 7 29 7 29 19 30 19 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 8 19 8 19 18 31 18 31 16 31 16 106.7001 -15.9037 -134.2768 19.2025 -162.5984 -1.4516 -176.6148 1.2531 -177.7372 175.7896 -3.2007 100.7445 -141.1559 -17.1589 -73.4333 44.6662 168.6632 89.1861 -149.3858 -32.7205 -89.8224 31.6057 148.271 90.5612 -146.4447 -30.8467 -90.4773 32.5167 148.1147 -177.9289 0.2186 3.1572 -178.6953 1.0696 -179.0005 -176.5264 4.0542 3.8682 -175.5513 -0.5547 179.8947 178.5423 -1.0082 179.0605 -1.1226 0.2117 -179.9714 -0.3314 179.7474 179.1129 -0.8083 0.9162 -179.4575 -178.4659 1.1604 -59.8723 61.2512 -179.3223 -179.9199 -58.7963 60.6302 59.7194 -179.157 -59.7305 -57.933 62.7959 -177.5411 179.9903 -59.2808 60.3823 61.3892 -177.8818 -58.2188 -178.7125 0.6711 1.4658 -179.1507 -0.0866 179.631 -179.7141 0.0035 178.6316 -1.0955 -0.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2946999999998 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.001665 0.000000 6.998258 6.306851 0.000000 5.500711 4.373170 2.161376 0.000000 2.664651 4.089365 6.051438 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2.646117 0.000000 1.884687 1.715814 6.536885 4.596759 3.819212 1.364431 5.053599 5.276906 4.087810 5.442516 2.917775 2.479725 2.526727 3.731659 5.860027 6.325976 0.000000 5.156014 4.923537 2.381486 2.385709 3.740443 5.450328 4.637497 1.483687 2.380812 2.790622 4.613680 5.986007 6.037358 1.406570 4.190373 2.444898 4.916853 0.000000 6.011550 6.229638 2.768730 3.663168 4.178725 6.635387 4.678496 2.498612 2.809641 2.429456 5.348092 7.283949 7.028264 2.501874 3.840398 1.400950 6.102554 1.428487 0.000000 4.951414 3.687431 5.646102 3.657875 6.347726 2.516877 7.640017 4.726514 5.913389 7.102121 5.927775 1.542124 3.338765 4.856449 8.014720 7.388786 3.321172 5.280371 6.574727 0.000000 3.549343 4.935024 8.881300 7.159568 6.250790 2.526642 7.061786 7.784476 6.653274 7.699333 5.429903 3.365741 1.543488 6.516525 7.865380 8.545227 3.389962 7.479123 8.443388 4.524249 0.000000 2.431267 2.401235 6.613924 5.082429 2.129612 4.026016 3.318502 5.364311 2.865762 4.160618 1.108319 5.018447 4.944860 3.131996 4.291909 5.311980 2.677274 4.522339 5.454958 5.539602 5.678770 0.000000 2.452732 3.999612 7.898877 6.619532 2.071647 4.937569 2.503322 6.704914 3.408409 4.294716 1.097109 6.198168 5.435366 4.262728 3.812639 5.671819 3.720163 5.605553 6.216589 6.895651 5.863812 1.825645 0.000000 4.415801 2.627233 7.170040 4.948072 6.267175 2.112150 7.578940 6.056928 6.266982 7.641531 5.390128 1.102749 3.385109 5.461897 8.285876 8.265426 2.594682 6.316079 7.680061 2.184138 4.005424 4.844299 6.150342 0.000000 4.772793 4.083007 7.711328 5.696566 6.979572 2.104093 8.173576 6.697228 6.956111 8.204889 6.203487 1.105902 2.564448 6.223564 8.818807 8.769804 3.302716 6.957219 8.207496 2.196828 3.022773 5.936974 6.949581 1.793244 0.000000 2.524154 4.374218 7.037826 5.611696 4.645851 2.122784 5.457792 5.983196 4.791802 5.710207 4.249727 3.384968 1.103891 4.683154 6.022696 6.445647 2.689853 5.527127 6.361478 3.958799 2.189659 4.650709 4.925126 4.208664 3.609298 0.000000 3.991175 4.781998 7.179442 5.613782 6.113404 2.096294 7.077473 6.228262 6.038523 7.027034 5.662677 2.547991 1.104814 5.556328 7.560534 7.549686 3.327090 6.191585 7.169821 2.984320 2.189097 5.803115 6.423838 3.595204 2.382045 1.779414 0.000000 3.540348 2.748270 3.975144 2.430649 2.936002 3.721846 4.266937 2.692952 2.211179 3.507732 3.115251 4.312984 4.656937 1.094826 4.491180 3.998599 2.932628 2.183253 3.488754 4.026241 5.963878 2.723615 4.190245 4.443061 5.364332 4.368971 5.049966 0.000000 5.588873 7.359078 7.199956 7.304007 3.233219 7.764922 2.115136 6.553227 3.351910 2.287139 4.522733 9.016664 7.827066 4.673578 1.088359 3.140459 6.888923 5.072398 4.486208 9.045450 8.694777 5.296420 4.602868 9.344416 9.818089 6.862111 8.443069 5.562967 0.000000 6.730070 7.664682 4.827507 5.794210 4.461333 8.001974 4.273230 4.667655 3.472530 2.192714 5.878893 8.910214 8.172323 3.998396 3.005658 1.094209 7.364437 3.442876 2.170898 8.405362 9.430306 6.288026 6.468345 9.337902 9.781395 7.302601 8.439649 5.092753 3.120826 0.000000 7.024497 7.096752 2.400440 3.957841 5.271027 7.427100 5.726953 2.673521 3.900550 3.437262 6.428667 7.946492 7.791001 3.464550 4.797309 2.185024 7.003767 2.173615 1.092445 7.068577 9.252296 6.494639 7.307586 8.374036 8.844381 7.158740 7.808732 4.353487 5.318810 2.532760 0.000000 5.107994 4.468412 5.508605 3.835177 6.480041 2.798809 7.676533 4.702471 5.961236 7.006588 6.222425 2.203140 3.132259 4.959127 7.937416 7.193903 3.764632 5.228113 6.386417 1.105481 4.425727 6.009959 7.205872 3.111850 2.560177 3.628824 2.489554 4.320454 8.914403 8.146068 6.813269 0.000000 4.772933 3.189250 4.759079 2.638996 5.713792 2.798779 7.047667 3.772254 5.156567 6.355757 5.412855 2.193118 3.828665 3.984189 7.353678 6.593413 3.157085 4.368848 5.721561 1.102594 5.135272 4.933866 6.436234 2.529587 3.113867 4.225694 3.666753 3.124755 8.402703 7.631643 6.222041 1.792113 0.000000 5.986842 4.386442 6.100119 4.153367 7.369636 3.464068 8.687728 5.313037 6.899196 8.087050 6.918495 2.177812 4.265059 5.761917 9.049331 8.296621 4.270943 6.074899 7.381391 1.104957 5.288051 6.438200 7.873400 2.522230 2.530274 4.984275 3.804203 4.901957 10.087191 9.307448 7.780932 1.787114 1.788127 0.000000 4.339501 5.104834 9.340888 7.481157 7.062584 2.792744 7.967981 8.250092 7.431767 8.563397 6.141763 3.155181 2.199874 7.155149 8.798587 9.378505 3.787265 8.102875 9.167815 4.438968 1.104690 6.227804 6.583666 3.675586 2.527191 3.112940 2.556751 6.476382 9.669788 10.305460 9.945608 4.470940 5.191556 5.008519 0.000000 3.046159 4.745422 9.230830 7.484175 5.836048 2.825097 6.564220 8.066776 6.456026 7.512013 4.873732 3.879981 2.195326 6.500151 7.508135 8.505348 3.256168 7.604487 8.543451 5.155495 1.103285 5.181363 5.135818 4.301596 3.723666 2.539524 3.108941 5.965477 8.312463 9.385006 9.436184 5.195714 5.610768 5.967650 1.790162 0.000000 4.240699 5.966681 9.408577 7.853318 6.833693 3.471335 7.499933 8.380934 7.217850 8.123515 6.144956 4.276001 2.181838 7.162315 8.230017 8.925119 4.354102 8.038383 8.883332 5.265244 1.104993 6.528944 6.532683 5.018496 3.824792 2.529863 2.514994 6.727366 8.973641 9.733599 9.654390 4.967382 5.925497 6.012589 1.788417 1.789371 0.000000 0.3212934 0.2043920 0.1478992 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= 252 254 254 254 254 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69122 LenC2= 12009 LenP2D= 36779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1668.73509673561 -1668.72155365946 0.013543076150 -1669.11277488197 -0.391221222517 -1669.11229399614 0.000480885836 -1669.16372953494 -0.051435538805 -1669.16963689720 -0.005907362261 -1669.17289279435 -0.003255897147 -1669.17334479749 -0.000452003138 -1669.17337255383 -0.000027756347 -1669.17337857565 -0.000006021816 -1669.17362011213 -0.000241536480 -1669.17362251232 -0.000002400189 -1669.17362065686 0.000001855455 -1669.17362300877 -0.000002351902 -1669.17362312585 -0.000000117082 -1669.17362313676 -0.000000010913 -1669.17362313746 -0.000000000700 -1669.17362313749 -0.000000000024 -1669.17362313753 -0.000000000044 -1669.17362314 19 1.664023045934e+03 -7.955706601218e+03 2.608394125531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23170765e-01 -2.08124346e-01 1.69423503e+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 35 36 37 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009526756 0.003459877 0.034443957 0.001990016 0.011219958 -0.038914570 -0.075441981 -0.052664626 -0.029191246 0.089860963 -0.011690035 -0.023772557 -0.004158138 -0.009737825 -0.018044042 0.010465185 -0.027193189 0.011006446 -0.005475570 0.022088646 0.019352374 -0.012819592 0.055277247 0.043734725 -0.002415342 0.005306999 0.002310030 0.007433745 0.009591110 0.004140942 -0.009270696 0.020594905 -0.011065976 0.011634150 0.004659479 -0.001450885 -0.008947591 -0.008505742 0.000477939 0.017897641 0.009235133 0.000462846 0.002895629 -0.011929015 -0.010645106 -0.005837255 0.007648980 0.008213474 -0.000869800 0.000565610 -0.005385802 -0.013252255 0.000772273 0.005437191 -0.002651975 -0.016470950 -0.012016731 -0.009741177 0.000504586 -0.010596504 0.006565649 0.003898659 0.006760425 0.002750274 -0.007859956 0.011254664 -0.008296959 -0.012161446 -0.001412317 -0.006917671 -0.001169714 0.008762145 -0.003939659 0.002652536 0.001843664 0.005888036 0.001269520 -0.005430052 0.001230448 0.006780016 -0.003302247 -0.001583313 -0.001288206 0.000316603 -0.001203884 0.005515465 0.005302222 -0.003278232 -0.001235473 0.000799305 0.001333817 0.000170805 -0.000249053 -0.001136661 -0.003930475 0.006555230 0.003527359 0.000749688 0.002264970 0.004188634 -0.003504397 -0.002191005 0.003171850 -0.003124356 -0.003408364 -0.002224501 0.003250529 -0.000800625 -0.000897903 -0.002746615 0.004437928 0.089860963 0.017075916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1669.20154615389 -1669.20155714574 -0.000010991851 -1669.20155674356 0.000000402180 -1669.20155716281 -0.000000419250 -1669.20155726736 -0.000000104547 -1669.20155729721 -0.000000029856 -1669.20155730026 -0.000000003046 -1669.20155730050 -0.000000000240 -1669.20155730052 -0.000000000023 -1669.20155730048 0.000000000045 -1669.20155730 10 1.663019394136e+03 -7.869573067908e+03 2.566015167052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.111325 -88.050226 -18.799885 -18.799310 -14.210628 -14.098015 -14.067997 -14.055568 -10.009989 -9.980303 -9.980181 -9.975187 -9.958144 -9.948917 -9.947396 -9.944793 -9.944436 -9.941291 -9.936498 -9.908254 -9.892520 -7.712198 -7.652295 -5.735097 -5.730453 -5.722073 -5.675909 -5.667901 -5.663866 -1.108446 -0.987624 -0.952694 -0.906659 -0.820454 -0.810158 -0.751557 -0.745603 -0.723648 -0.716587 -0.687828 -0.661241 -0.658849 -0.631462 -0.595292 -0.593111 -0.584962 -0.562791 -0.532428 -0.504372 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74109 1.22728 0.97864 1.00722 1.08379 0.85283 1.80090 1.79793 1.79532 0.21064 0.21095 0.21166 0.72806 0.69229 0.65573 0.69277 0.59028 0.53012 0.74104 1.22736 0.97772 1.00874 1.06241 0.89654 1.80121 1.80486 1.78981 0.21152 0.21052 0.21325 0.71813 0.77246 0.57757 0.83117 0.82559 0.32908 1.13276 0.85882 0.99122 0.92997 1.07409 1.07100 1.14086 0.29763 0.32427 0.38798 1.13275 0.85883 0.98859 0.93801 0.91298 1.25666 1.11886 0.20496 0.42489 0.37638 1.15926 0.83090 0.83159 0.72016 0.98255 1.02346 1.04636 0.07402 0.20888 0.25504 1.15926 0.83104 0.83042 0.66722 1.09436 0.99308 0.96666 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0.81410 0.75282 0.55983 0.89997 0.89240 0.82720 0.12178 0.17456 0.17353 1.17423 0.81438 0.72527 0.68628 0.90596 0.89097 0.91570 0.17857 0.16812 0.18512 1.17424 0.81440 0.72644 0.67846 0.87387 0.92956 0.90666 0.13583 0.21923 0.18155 0.49039 0.20774 0.50529 0.19229 0.50756 0.23322 0.51603 0.27006 0.51043 0.23695 0.51504 0.25287 0.49682 0.18926 0.51068 0.21087 0.51292 0.23273 0.50640 0.20795 0.51028 0.28662 0.50542 0.21517 0.50794 0.26940 0.50964 0.27204 0.50843 0.24758 0.50796 0.26704 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.192493 0.001026 -0.208611 -0.212905 -0.132221 0.027289 -0.007267 0.020521 0.375263 0.184672 -0.659449 -0.363298 -0.375913 -0.431015 -0.428794 -0.331170 -0.474001 0.411826 -0.390555 -0.644604 -0.640249 0.301875 0.302426 0.259213 0.213907 0.252615 0.232088 0.313915 0.278444 0.254354 0.285650 0.203096 0.279409 0.222664 0.218318 0.243992 0.224999 0.00000 4.53356926e-01 -1.43615659e-01 1.80454772e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1523 -0.3650 4.5867 4.7433 -118.4440 -144.3200 -150.6071 -17.1499 -0.6369 -10.4939 19.3463 -6.5296 -12.8167 -17.1499 -0.6369 -10.4939 -174.5743 -21.3379 152.7137 -15.5795 -36.4591 87.5936 -42.0462 5.4834 61.3429 12.9433 -5341.2194 -2622.8761 -1973.4029 50.8976 -277.4301 241.6739 -602.2760 -232.3474 -590.8217 -1369.1978 -1288.1999 -832.3194 -149.8115 -143.0548 -3.0528 0 -1669.2015573 2.71E-9 2.657E-5 14.3835372,-4.8546321,-9.5289052,-12.7505474,-0.4735412,-7.8019821 C01 [X(C13H16N4O2S2)] 0.4533569 -0.1436157 1.8045477 @ -0.000032892 0.000050332 0.000024825 0.000021428 -0.000043149 0.000034999 -0.000040032 -0.000038692 -0.000011068 0.000031212 -0.000014864 -0.000031291 0.000022114 -0.000038086 -0.000008729 0.000011103 -0.000040475 0.000032819 -0.000017112 0.000082618 -0.000018433 -0.000009390 0.000064015 0.000091804 0.000036436 -0.000006589 -0.000002680 -0.000025825 0.000018661 -0.000019227 -0.000016882 -0.000057056 -0.000026783 -0.000025989 0.000010653 0.000024756 0.000040803 0.000006866 -0.000022363 -0.000009414 0.000026176 0.000036625 0.000037061 -0.000045047 0.000021723 -0.000011100 -0.000009603 -0.000018057 0.000001881 0.000022280 -0.000113143 0.000016856 -0.000039672 -0.000035286 -0.000011279 0.000030604 0.000026800 0.000004805 -0.000008511 0.000007158 -0.000002170 -0.000009191 -0.000012514 -0.000015140 0.000012715 0.000023620 0.000013216 0.000029898 -0.000009139 0.000001968 -0.000010015 -0.000005708 0.000006304 -0.000002805 -0.000008489 -0.000000712 -0.000014577 0.000008703 -0.000013595 0.000004522 -0.000001269 -0.000001892 -0.000003224 -0.000007757 0.000002286 0.000005328 0.000007402 -0.000002427 0.000004438 0.000009044 -0.000006212 -0.000005813 0.000013730 -0.000001888 -0.000001415 0.000013361 -0.000016476 -0.000003410 -0.000009007 -0.000002476 0.000007196 0.000002615 0.000009713 -0.000002721 -0.000007073 -0.000002195 0.000010447 -0.000012088 0.000007910 0.000008165 0.000000120 308.2946999999998 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267993 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H16N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2946999999998 0 1 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2402.inp" -scrdir="/scratch/" chk=000267993-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 000267993 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000064 0.081691 0.028077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.848726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.3369465945 258 592 258 85 85 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2946999999998 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.153844 0.000000 7.194476 6.380192 0.000000 5.658077 4.285274 2.279304 0.000000 2.808665 4.153415 6.109988 5.234735 0.000000 2.725095 2.733267 6.747991 4.805967 4.904592 0.000000 3.695723 5.500497 7.005215 6.446119 1.403817 6.074245 0.000000 5.967121 5.114504 1.292087 1.293014 5.018502 5.581540 6.045710 0.000000 3.556248 4.322853 4.761881 4.164107 1.396631 5.001460 2.313469 3.742120 0.000000 4.676817 5.762756 4.998240 5.031045 2.268921 6.261542 2.312716 4.273823 1.439926 0.000000 1.904697 3.228941 6.866928 5.539641 1.444848 4.153329 2.455693 5.652690 2.567904 3.689374 0.000000 4.159405 3.095696 6.817228 4.724870 6.106087 1.494761 7.367894 5.744199 6.018423 7.310653 5.375372 0.000000 2.988581 4.136299 7.350300 5.689029 5.354386 1.490984 6.300772 6.278456 5.492502 6.549032 4.753932 2.523114 0.000000 3.874640 3.756966 3.638042 2.758725 2.554960 4.491300 3.694934 2.477014 1.409631 2.499873 3.240040 5.221274 5.184537 0.000000 4.676094 6.289053 6.435989 6.327572 2.202506 6.767019 1.357096 5.670583 2.283622 1.439155 3.566776 7.985216 6.934551 3.640869 0.000000 5.815139 6.584172 4.169470 4.826903 3.613312 6.988808 3.716064 3.786163 2.473892 1.421326 4.978650 7.870482 7.257889 2.904189 2.646118 0.000000 1.884687 1.715814 6.536885 4.596759 3.819212 1.364430 5.053600 5.276906 4.087811 5.442517 2.917776 2.479724 2.526727 3.731660 5.860027 6.325976 0.000000 5.156014 4.923538 2.381485 2.385709 3.740443 5.450328 4.637498 1.483687 2.380813 2.790622 4.613681 5.986007 6.037358 1.406570 4.190374 2.444898 4.916854 0.000000 6.011549 6.229638 2.768730 3.663168 4.178724 6.635386 4.678496 2.498611 2.809641 2.429457 5.348092 7.283949 7.028264 2.501873 3.840399 1.400951 6.102554 1.428487 0.000000 4.951414 3.687430 5.646102 3.657875 6.347726 2.516877 7.640018 4.726515 5.913390 7.102122 5.927775 1.542123 3.338764 4.856450 8.014721 7.388786 3.321172 5.280372 6.574727 0.000000 3.549343 4.935023 8.881299 7.159568 6.250791 2.526642 7.061787 7.784476 6.653275 7.699333 5.429903 3.365740 1.543489 6.516525 7.865380 8.545228 3.389962 7.479123 8.443388 4.524249 0.000000 2.431267 2.401235 6.613924 5.082428 2.129612 4.026016 3.318503 5.364311 2.865762 4.160619 1.108319 5.018447 4.944860 3.131997 4.291910 5.311981 2.677275 4.522339 5.454958 5.539602 5.678770 0.000000 2.452733 3.999612 7.898877 6.619532 2.071647 4.937569 2.503322 6.704914 3.408409 4.294716 1.097109 6.198168 5.435367 4.262728 3.812639 5.671820 3.720164 5.605554 6.216589 6.895652 5.863812 1.825645 0.000000 4.415800 2.627232 7.170039 4.948072 6.267175 2.112150 7.578940 6.056929 6.266982 7.641531 5.390128 1.102749 3.385109 5.461897 8.285876 8.265426 2.594681 6.316079 7.680061 2.184138 4.005423 4.844298 6.150342 0.000000 4.772793 4.083006 7.711328 5.696566 6.979572 2.104094 8.173576 6.697229 6.956111 8.204889 6.203487 1.105902 2.564448 6.223564 8.818808 8.769805 3.302715 6.957219 8.207496 2.196828 3.022773 5.936974 6.949581 1.793244 0.000000 2.524154 4.374218 7.037826 5.611695 4.645852 2.122784 5.457792 5.983196 4.791802 5.710208 4.249727 3.384967 1.103891 4.683154 6.022696 6.445647 2.689853 5.527127 6.361478 3.958799 2.189659 4.650709 4.925126 4.208663 3.609298 0.000000 3.991176 4.781998 7.179442 5.613782 6.113405 2.096295 7.077473 6.228262 6.038523 7.027035 5.662677 2.547991 1.104814 5.556329 7.560534 7.549686 3.327090 6.191586 7.169821 2.984320 2.189097 5.803115 6.423838 3.595204 2.382045 1.779414 0.000000 3.540348 2.748270 3.975143 2.430649 2.936002 3.721846 4.266937 2.692952 2.211178 3.507733 3.115251 4.312985 4.656937 1.094826 4.491180 3.998599 2.932629 2.183253 3.488754 4.026241 5.963879 2.723616 4.190245 4.443062 5.364333 4.368971 5.049967 0.000000 5.588873 7.359078 7.199957 7.304007 3.233220 7.764922 2.115135 6.553227 3.351911 2.287139 4.522734 9.016664 7.827066 4.673578 1.088359 3.140460 6.888924 5.072398 4.486209 9.045450 8.694778 5.296420 4.602868 9.344416 9.818090 6.862111 8.443069 5.562967 0.000000 6.730070 7.664682 4.827507 5.794211 4.461332 8.001974 4.273229 4.667655 3.472530 2.192713 5.878893 8.910214 8.172322 3.998395 3.005658 1.094209 7.364438 3.442876 2.170898 8.405363 9.430306 6.288026 6.468345 9.337901 9.781394 7.302600 8.439649 5.092752 3.120826 0.000000 7.024497 7.096752 2.400440 3.957842 5.271027 7.427100 5.726953 2.673521 3.900550 3.437262 6.428667 7.946493 7.791001 3.464550 4.797310 2.185024 7.003768 2.173615 1.092445 7.068578 9.252297 6.494639 7.307586 8.374036 8.844382 7.158741 7.808732 4.353487 5.318810 2.532761 0.000000 5.107994 4.468412 5.508604 3.835176 6.480042 2.798809 7.676533 4.702471 5.961236 7.006588 6.222425 2.203141 3.132260 4.959127 7.937416 7.193903 3.764632 5.228113 6.386417 1.105481 4.425727 6.009959 7.205873 3.111851 2.560178 3.628824 2.489554 4.320454 8.914403 8.146067 6.813269 0.000000 4.772933 3.189250 4.759079 2.638996 5.713793 2.798779 7.047667 3.772255 5.156567 6.355758 5.412855 2.193118 3.828665 3.984190 7.353679 6.593413 3.157085 4.368848 5.721562 1.102595 5.135272 4.933867 6.436235 2.529587 3.113867 4.225694 3.666753 3.124756 8.402703 7.631643 6.222042 1.792113 0.000000 5.986842 4.386442 6.100118 4.153366 7.369637 3.464068 8.687728 5.313038 6.899196 8.087051 6.918495 2.177813 4.265059 5.761917 9.049331 8.296621 4.270943 6.074899 7.381391 1.104958 5.288051 6.438200 7.873401 2.522230 2.530274 4.984276 3.804204 4.901957 10.087192 9.307448 7.780932 1.787114 1.788126 0.000000 4.339502 5.104834 9.340888 7.481157 7.062585 2.792745 7.967982 8.250093 7.431767 8.563398 6.141764 3.155182 2.199875 7.155150 8.798587 9.378505 3.787265 8.102876 9.167815 4.438967 1.104689 6.227804 6.583667 3.675586 2.527191 3.112940 2.556751 6.476383 9.669789 10.305460 9.945608 4.470941 5.191556 5.008520 0.000000 3.046159 4.745422 9.230830 7.484175 5.836049 2.825098 6.564220 8.066776 6.456026 7.512013 4.873732 3.879981 2.195326 6.500151 7.508136 8.505348 3.256167 7.604488 8.543451 5.155495 1.103285 5.181363 5.135818 4.301596 3.723666 2.539523 3.108941 5.965478 8.312463 9.385005 9.436185 5.195715 5.610768 5.967650 1.790162 0.000000 4.240699 5.966681 9.408576 7.853317 6.833693 3.471335 7.499933 8.380934 7.217849 8.123514 6.144955 4.276000 2.181838 7.162315 8.230017 8.925119 4.354101 8.038383 8.883331 5.265243 1.104992 6.528943 6.532682 5.018496 3.824792 2.529863 2.514994 6.727366 8.973641 9.733598 9.654390 4.967382 5.925496 6.012590 1.788417 1.789370 0.000000 C13H16N4O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2946999999998 AuxInfo=1/0/N:20,21,12,13,16,19,14,15,11,10,18,9,17,7,6,5,8,3,4,2,1/E:(1,2)(3,4)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,18.1,19.1,20.1/rA:37SS1O1O1NNN2NC3C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s3s4;s5;s9;s1s5;s6;s6;s9;s7s10;s10;s1s2s6;s8s14;s16s18;s12;s13;s11;s11;s12;s12;s13;s13;s14;s15;s16;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3212934 0.2043920 0.1478992 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 69122 LenC2= 12009 LenP2D= 36779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -1668.75242278294 -1668.90526054912 -0.152837766174 -1669.12150167354 -0.216241124427 -1669.13397331602 -0.012471642473 -1669.19421680444 -0.060243488428 -1669.20066537683 -0.006448572383 -1669.20132715083 -0.000661774004 -1669.20136816779 -0.000041016965 -1669.20147678898 -0.000108621183 -1669.20148832580 -0.000011536827 -1669.20149439937 -0.000006073561 -1669.20149453227 -0.000000132904 -1669.20149464184 -0.000000109570 -1669.20149489990 -0.000000258063 -1669.20149497164 -0.000000071734 -1669.20149498340 -0.000000011762 -1669.20149498418 -0.000000000781 -1669.20149498428 -0.000000000100 -1669.20149498437 -0.000000000092 -1669.20149498 19 1.663019762811e+03 -7.869573943016e+03 2.566015738626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 8.19D+02 1.80D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 7.28D+02 8.67D+00. 111 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.78D+00 1.06D-01. 111 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.38D-03 3.61D-03. 87 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.72D-07 5.29D-05. 19 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.97D-11 5.89D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 5.59D-15 6.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.707 13.759 260.868 10.960 4.091 158.564 475.951 5.965 586.919 54.890 19.774 358.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.600S Thu Mar 1 23:57:11 2018 -88.11132 -88.05021 -18.79989 -18.79931 -14.21063 -14.09801 -14.06796 -14.05556 -10.00997 -9.98030 -9.98018 -9.97518 -9.95814 -9.94891 -9.94739 -9.94479 -9.94444 -9.94129 -9.93650 -9.90825 -9.89252 -7.71219 -7.65228 -5.73509 -5.73045 -5.72207 -5.67589 -5.66789 -5.66385 -1.10845 -0.98762 -0.95270 -0.90664 -0.82046 -0.81016 -0.75156 -0.74560 -0.72364 -0.71658 -0.68783 -0.66124 -0.65885 -0.63146 -0.59529 -0.59311 -0.58496 -0.56279 -0.53243 -0.50437 -0.49050 -0.47939 -0.47325 -0.46894 -0.46703 -0.44810 -0.44182 -0.43383 -0.42828 -0.42012 -0.41640 -0.41126 -0.39850 -0.39279 -0.38169 -0.37445 -0.36486 -0.35913 -0.35231 -0.34179 -0.33954 -0.33240 -0.32815 -0.31841 -0.30913 -0.30122 -0.28207 -0.26767 -0.26663 -0.25617 -0.25047 -0.23744 -0.23154 -0.22238 -0.20679 -0.19510 -0.13956 -0.08263 -0.06816 -0.05318 -0.02129 -0.01320 0.00091 0.05258 0.06038 0.06883 0.07509 0.07782 0.07961 0.08813 0.09214 0.09946 0.10592 0.11584 0.12108 0.12235 0.12982 0.13677 0.13874 0.14311 0.14487 0.15882 0.15928 0.16512 0.16979 0.17594 0.18268 0.18596 0.18998 0.19761 0.19891 0.20262 0.21148 0.21980 0.22299 0.22897 0.24209 0.24931 0.25526 0.25768 0.26418 0.27873 0.28219 0.28378 0.28754 0.29920 0.30173 0.30784 0.31324 0.32261 0.32955 0.34258 0.34946 0.35649 0.35881 0.36288 0.36651 0.37053 0.37480 0.38489 0.38828 0.39176 0.39835 0.40380 0.41815 0.42499 0.43319 0.44245 0.45664 0.47314 0.47592 0.48809 0.49197 0.50745 0.51252 0.52271 0.53539 0.54619 0.56179 0.56970 0.57784 0.58960 0.60175 0.60401 0.61065 0.63149 0.65709 0.66720 0.67413 0.67778 0.68256 0.68437 0.69551 0.71003 0.72306 0.73036 0.73139 0.76668 0.79174 0.82214 0.82457 0.84410 0.85359 0.86819 0.87393 0.90014 0.91177 0.92808 0.94046 0.94164 0.94840 0.97108 0.99772 1.01087 1.01515 1.05498 1.06282 1.06939 1.08475 1.09340 1.10451 1.11749 1.13318 1.14198 1.14904 1.15757 1.17583 1.18243 1.19868 1.23895 1.27194 1.34444 1.37504 1.38257 1.40136 1.42574 1.44878 1.50270 1.57287 1.76449 5.13254 5.13978 5.16706 5.19605 5.22797 5.29060 7.37996 7.49829 22.23630 22.39431 22.48545 22.50595 22.52051 22.52922 22.55186 22.57540 22.60667 22.63760 22.65038 22.69429 22.76354 31.34254 31.43495 31.46428 31.49645 41.45317 41.56007 191.61757 191.74894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.192624 0.000928 -0.208598 -0.212893 -0.132250 0.027298 -0.007292 0.020480 0.375404 0.184438 -0.659462 -0.363395 -0.375898 -0.430875 -0.428718 -0.331094 -0.473858 0.411760 -0.390548 -0.644664 -0.640222 0.301868 0.302420 0.259207 0.213924 0.252603 0.232081 0.313808 0.278446 0.254345 0.285651 0.203108 0.279414 0.222684 0.218307 0.243981 0.224988 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 S S O O N N N N C C C C C C C C C C C C C 0.192624 0.000928 -0.208598 -0.212893 -0.132250 0.027298 -0.007292 0.020480 0.375404 0.184438 -0.055174 0.109736 0.108786 -0.117067 -0.150272 -0.076749 -0.473858 0.411760 -0.104897 0.060542 0.047055 0.00000 6.67031953e-01 -9.86744170e-01 -1.43672563e+00 2.49707098e+02 1.37587391e+01 2.60867883e+02 1.09600458e+01 4.09129906e+00 1.58564092e+02 -8.0530 -5.7418 -0.0018 -0.0012 -0.0009 7.3903 21.6927 26.8784 44.6035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4281 26.8264 44.5917 53.8574 68.7352 77.7769 86.8584 92.0194 111.9393 124.4591 142.0420 191.4723 209.9359 220.3665 232.3618 260.3340 279.0934 295.8428 309.2125 338.9810 340.8750 350.1684 390.2949 418.2187 430.0472 449.4524 472.3034 523.8262 536.2498 551.5478 571.8311 582.6120 612.7632 638.8221 651.5899 704.8884 730.0162 756.0829 761.7884 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