Gaussian 09 GINC-KIMIK2030 CBGUSER 000219173 EM64L-G09RevD.01 28-Nov-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 266.2083999999998 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10053.inp" -scrdir="/scratch/" chk=000219173.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 000219173 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 18 18 18 19 19 19 2 3 6 9 17 18 17 7 8 10 20 21 11 22 23 12 13 24 25 26 27 28 29 15 30 16 31 15 16 17 32 33 19 34 35 36 37 38 1.451 1.4496 1.7222 1.7465 1.3739 1.4661 1.2099 1.4888 1.4875 1.5275 1.1189 1.1135 1.5265 1.1154 1.1154 1.3971 1.3955 1.1004 1.0989 1.0957 1.1041 1.1004 1.094 1.3974 1.0973 1.3997 1.0951 1.4032 1.4002 1.492 1.094 1.0936 1.5132 1.1047 1.1055 1.0966 1.0978 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 2 2 2 3 3 6 17 1 1 7 6 6 6 10 10 20 6 6 6 11 11 22 1 1 12 7 7 7 24 24 25 8 8 8 27 27 28 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 4 4 5 4 4 4 19 19 34 18 18 18 36 36 37 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 9 6 9 9 18 7 8 8 10 20 21 20 21 21 11 22 23 22 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 16 17 17 14 32 32 14 33 33 5 14 14 19 34 35 34 35 35 36 37 38 37 38 38 119.2741 110.921 107.8082 106.4924 109.3167 101.5996 117.7693 115.6458 117.2049 115.9335 115.1429 107.0567 108.1381 109.6198 109.9838 106.5188 115.5908 107.8654 107.447 109.6412 110.0294 105.7911 119.5235 119.7834 120.6874 111.9443 112.0933 111.0069 107.1356 107.641 106.7407 112.0843 111.6286 111.4338 106.0532 107.5249 107.8314 119.8478 120.2283 119.9202 119.8346 120.484 119.6795 120.6601 117.8849 121.4546 119.4773 120.7581 119.7642 119.4888 120.6345 119.8764 122.0854 110.3591 127.5516 109.7673 108.5158 100.5426 112.7726 113.4249 111.0365 111.4812 111.6742 111.2479 107.7316 107.3653 107.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 18 18 17 17 17 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 13 13 1 1 12 12 9 9 30 30 9 9 31 31 16 16 17 17 15 15 17 17 15 15 16 16 4 4 4 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 7 8 7 8 7 8 12 13 12 13 12 13 5 14 19 34 35 10 20 21 10 20 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 4 5 4 5 36 37 38 36 37 38 36 37 38 99.2577 -43.1387 -31.9769 -174.3733 -146.367 71.2366 10.8232 -168.3142 141.8817 -37.2557 -105.8438 75.0188 -2.24 178.4306 -77.8533 45.7969 162.373 -65.8144 56.3257 170.7487 77.0674 -160.7925 -46.3694 65.671 -171.2402 -57.599 -76.6182 46.4707 160.1119 -54.0784 66.3436 -174.3898 -174.829 -54.407 64.8597 68.3743 -171.2037 -51.9371 -58.7522 60.0578 -179.3088 179.1011 -62.0889 58.5445 63.1471 -178.043 -57.4096 -179.7775 -0.4805 -0.6481 178.6489 179.76 0.2634 0.6328 -178.8638 0.1634 179.9412 -179.1358 0.642 -0.1331 -179.9628 179.3676 -0.4622 0.3331 -179.4469 -179.8973 0.3226 -0.3483 179.4827 179.8905 -0.2785 179.4678 0.1844 -0.7646 179.9521 -170.9578 -50.3875 69.2302 67.9213 -171.5084 -51.8907 -59.3908 61.1794 -179.2029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10348 LenP2D= 32266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00344 0.00398 0.00505 0.00657 0.00669 0.00805 0.00871 0.01054 0.01277 0.01694 0.01764 0.02032 0.02069 0.02086 0.02090 0.02105 0.02112 0.02122 0.02152 0.03649 0.04253 0.05118 0.05182 0.05292 0.05379 0.05497 0.05656 0.05738 0.05796 0.05830 0.05848 0.05921 0.10176 0.10419 0.10491 0.11089 0.11747 0.12327 0.12873 0.13473 0.13566 0.13786 0.15801 0.15915 0.15945 0.15997 0.16000 0.16000 0.16007 0.16019 0.16036 0.16049 0.16109 0.16157 0.16515 0.19395 0.20410 0.20931 0.21905 0.22011 0.22172 0.22635 0.23546 0.24806 0.24933 0.25043 0.25448 0.25463 0.26073 0.27058 0.29273 0.29948 0.30693 0.31062 0.31779 0.32090 0.32133 0.32370 0.33099 0.33183 0.33320 0.33358 0.33607 0.33643 0.33705 0.33878 0.33966 0.33970 0.34020 0.34135 0.34210 0.34262 0.34352 0.34415 0.34482 0.37829 0.40492 0.41679 0.41897 0.45327 0.45429 0.46172 0.48437 0.50553 0.53058 0.95398 0.97647 RFO step: Lambda=-2.12999768D-07. 1 2 3 0.00237236 0.00000375 0.00000000 0.00000287 0.00000019 0.00000019 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 A66 A67 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 3.09690 3.07956 3.52713 3.58026 2.63500 2.82900 2.37361 2.82200 2.81511 2.92372 2.08641 2.09426 2.92300 2.09506 2.09266 2.65345 2.65457 2.08142 2.08573 2.09007 2.08446 2.08480 2.09051 2.66591 2.06920 2.66526 2.06725 2.68051 2.68360 2.82837 2.06826 2.06512 2.89284 2.08614 2.08181 2.08968 2.08530 2.08397 2.10559 1.98990 1.85310 1.83092 1.89807 1.75339 2.03315 1.95519 1.97554 2.10572 2.06674 1.86093 1.81991 1.89905 1.93338 1.87388 2.07883 1.82723 1.86247 1.92230 1.91044 1.84812 2.05508 2.06434 2.16255 1.96951 1.92643 1.90259 1.89542 1.88996 1.87739 1.93305 1.95343 1.90276 1.90376 1.89196 1.87709 2.05398 2.09496 2.13398 2.05575 2.10510 2.12227 2.10226 2.05487 2.12601 2.09701 2.11418 2.07199 2.09462 2.10655 2.08201 2.15540 1.95200 2.17576 1.93104 1.89267 1.80567 1.94464 1.95804 1.92611 1.91200 1.93694 1.93621 1.88841 1.88685 1.90212 1.73399 -0.71806 -0.60655 -3.05859 -2.57518 1.25596 0.16162 -2.92907 2.45175 -0.63894 -1.91489 1.27760 -0.02639 3.12321 -1.51212 0.62554 2.67081 -1.03177 1.11431 3.09374 1.36242 -2.77469 -0.79526 1.37047 -2.75548 -0.80110 -1.01579 1.14144 3.09582 -1.04396 1.08034 3.13873 3.11232 -1.04656 1.01183 1.05629 -3.10259 -1.04420 -0.96859 1.15998 -3.04886 -3.07852 -0.94995 1.12440 1.17954 -2.97508 -0.90073 -3.10659 0.01089 -0.01901 3.09847 3.10632 -0.02340 0.01901 -3.11071 0.00379 3.14116 -3.11311 0.02425 -0.00378 3.13923 3.12582 -0.01436 0.01038 -3.12709 -3.14076 0.00496 -0.01038 3.12982 3.14116 -0.00183 3.12524 -0.00824 -0.02604 3.12367 -3.05172 -0.96759 1.14972 1.12445 -3.07461 -0.95729 -1.04505 1.03908 -3.12679 -0.00007 0.00000 0.00008 0.00012 -0.00001 0.00004 -0.00005 -0.00009 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 0.00004 0.00001 0.00006 -0.00001 0.00005 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 0.00020 -0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00018 -0.00006 -0.00013 0.00018 -0.00003 -0.00005 0.00004 -0.00001 -0.00013 0.00002 -0.00007 0.00009 -0.00015 0.00007 0.00005 0.00106 0.00138 0.00125 0.00157 0.00096 0.00128 -0.00227 -0.00213 -0.00238 -0.00225 -0.00262 -0.00248 -0.00112 -0.00092 0.00198 0.00213 0.00194 -0.00237 -0.00244 -0.00263 -0.00322 -0.00328 -0.00347 0.00025 0.00009 -0.00011 0.00105 0.00088 0.00069 -0.00198 -0.00179 -0.00192 -0.00196 -0.00177 -0.00191 -0.00178 -0.00159 -0.00173 0.00163 0.00190 0.00199 0.00177 0.00204 0.00213 0.00203 0.00230 0.00239 0.00017 0.00017 0.00002 0.00002 -0.00025 -0.00033 -0.00009 -0.00018 0.00011 0.00026 0.00011 0.00026 0.00004 0.00029 0.00013 0.00037 -0.00016 -0.00031 -0.00009 -0.00024 0.00008 -0.00015 0.00001 -0.00023 0.00137 0.00156 0.00144 0.00164 0.00073 0.00050 0.00057 0.00061 0.00039 0.00046 0.00077 0.00054 0.00061 3.09688 3.07958 3.52856 3.58110 2.63491 2.82911 2.37354 2.82158 2.81491 2.92369 2.08642 2.09424 2.92309 2.09504 2.09266 2.65339 2.65455 2.08151 2.08579 2.09009 2.08450 2.08490 2.09050 2.66608 2.06918 2.66537 2.06722 2.68053 2.68364 2.82848 2.06826 2.06512 2.89283 2.08615 2.08179 2.08966 2.08538 2.08396 2.10522 1.99044 1.85312 1.83078 1.89858 1.75281 2.03320 1.95479 1.97500 2.10621 2.06704 1.86086 1.81983 1.89889 1.93347 1.87376 2.07915 1.82707 1.86255 1.92211 1.91047 1.84798 2.05490 2.06430 2.16276 1.96986 1.92652 1.90245 1.89533 1.88982 1.87731 1.93312 1.95359 1.90254 1.90383 1.89175 1.87719 2.05384 2.09507 2.13401 2.05564 2.10530 2.12219 2.10230 2.05486 2.12599 2.09701 2.11420 2.07197 2.09462 2.10661 2.08196 2.15558 1.95194 2.17563 1.93123 1.89264 1.80562 1.94468 1.95803 1.92598 1.91202 1.93687 1.93630 1.88825 1.88692 1.90216 1.73505 -0.71668 -0.60530 -3.05702 -2.57422 1.25724 0.15935 -2.93121 2.44937 -0.64118 -1.91751 1.27512 -0.02750 3.12229 -1.51013 0.62767 2.67275 -1.03414 1.11187 3.09111 1.35920 -2.77797 -0.79873 1.37073 -2.75539 -0.80120 -1.01475 1.14232 3.09651 -1.04594 1.07856 3.13681 3.11036 -1.04833 1.00992 1.05451 -3.10418 -1.04593 -0.96696 1.16188 -3.04687 -3.07675 -0.94791 1.12653 1.18157 -2.97278 -0.89834 -3.10642 0.01107 -0.01899 3.09849 3.10607 -0.02373 0.01892 -3.11089 0.00390 3.14142 -3.11301 0.02451 -0.00373 3.13951 3.12595 -0.01399 0.01021 -3.12740 -3.14085 0.00472 -0.01030 3.12967 3.14117 -0.00206 3.12661 -0.00668 -0.02460 3.12530 -3.05099 -0.96708 1.15030 1.12506 -3.07422 -0.95683 -1.04428 1.03962 -3.12618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.009880 0.002373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.759856e-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 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 18 18 18 19 19 19 2 3 6 9 17 18 17 7 8 10 20 21 11 22 23 12 13 24 25 26 27 28 29 15 30 16 31 15 16 17 32 33 19 34 35 36 37 38 1.6388 1.6296 1.8665 1.8946 1.3944 1.497 1.2561 1.4933 1.4897 1.5472 1.1041 1.1082 1.5468 1.1087 1.1074 1.4041 1.4047 1.1014 1.1037 1.106 1.103 1.1032 1.1063 1.4107 1.095 1.4104 1.0939 1.4185 1.4201 1.4967 1.0945 1.0928 1.5308 1.1039 1.1016 1.1058 1.1035 1.1028 -DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A66 A67 2 2 2 3 3 6 17 1 1 7 6 6 6 10 10 20 6 6 6 11 11 22 1 1 12 7 7 7 24 24 25 8 8 8 27 27 28 9 9 15 9 9 16 15 15 16 12 12 14 13 13 14 4 4 5 4 4 4 19 19 34 18 18 18 36 36 37 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 9 6 9 9 18 7 8 8 10 20 21 20 21 21 11 22 23 22 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 15 30 30 16 31 31 16 17 17 14 32 32 14 33 33 5 14 14 19 34 35 34 35 35 36 37 38 37 38 38 120.6416 114.0127 106.1749 104.9041 108.7515 100.4619 116.491 112.0243 113.1901 120.6488 118.4155 106.6235 104.2734 108.8074 110.7743 107.3652 119.108 104.6928 106.7115 110.1396 109.46 105.8898 117.7471 118.2781 123.9051 112.8446 110.3764 109.0106 108.5996 108.2868 107.5666 110.7557 111.9231 109.0203 109.0771 108.4012 107.5492 117.6844 120.0327 122.2679 117.7857 120.6135 121.5971 120.4507 117.7357 121.8113 120.1497 121.1335 118.7164 120.0131 120.6962 119.2906 123.4954 111.8412 124.6617 110.6407 108.4418 103.4574 111.4196 112.1874 110.3581 109.5496 110.9787 110.9366 108.1977 108.1084 108.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 9 9 2 2 3 3 6 6 18 18 17 17 17 1 1 1 8 8 8 1 1 1 7 7 7 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 1 1 13 13 1 1 12 12 9 9 30 30 9 9 31 31 16 16 17 17 15 15 17 17 15 15 16 16 4 4 4 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 6 6 6 6 6 6 9 9 9 9 9 9 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 7 8 7 8 7 8 12 13 12 13 12 13 5 14 19 34 35 10 20 21 10 20 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 4 5 4 5 36 37 38 36 37 38 36 37 99.3502 -41.1416 -34.7528 -175.2445 -147.5472 71.961 9.2599 -167.8235 140.475 -36.6085 -109.7154 73.2012 -1.5119 178.9465 -86.6379 35.8407 153.0259 -59.1159 63.8455 177.2584 78.0606 -158.978 -45.565 78.5223 -157.8775 -45.8996 -58.2007 65.3995 177.3774 -59.8146 61.8991 179.8363 178.3229 -59.9634 57.9737 60.5209 -177.7654 -59.8282 -55.496 66.462 -174.6866 -176.3861 -54.4282 64.4233 67.5824 -170.4596 -51.6082 -177.9943 0.6242 -1.0892 177.5294 177.9792 -1.3409 1.0893 -178.2307 0.2173 179.9751 -178.3683 1.3895 -0.2165 179.8644 179.0965 -0.8226 0.5946 -179.169 -179.9524 0.284 -0.5947 179.3255 179.975 -0.1047 179.0631 -0.4722 -1.4918 178.9729 -174.8506 -55.4387 65.8744 64.4262 -176.1619 -54.8489 -59.877 59.5349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2083999999998 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450962 0.000000 1.449598 2.502721 0.000000 6.653673 7.448158 7.071806 0.000000 6.805622 7.181000 7.555882 2.262210 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8.922519 8.440580 2.885333 3.558146 2.195119 4.326031 3.406078 1.103048 4.425220 5.504515 6.643339 5.696020 6.565037 7.998578 10.314727 11.144002 4.524436 3.952594 3.109656 2.579370 2.769584 3.544907 4.430918 0.000000 4.156706 4.038790 5.235941 9.729530 9.527398 2.979591 3.106095 2.209958 5.327775 2.997755 1.103228 5.705394 6.230295 7.628929 6.901158 7.338649 8.972221 11.123951 12.093571 4.209274 3.012563 2.523687 3.108551 2.172185 3.663516 3.759422 1.797026 0.000000 4.436579 4.101272 5.870415 9.002659 8.477616 3.525049 4.285223 2.175241 5.053144 4.501036 1.106252 5.022458 6.066872 6.905169 6.034795 6.923418 8.107470 10.303099 11.321151 5.318147 4.238587 2.544993 2.451313 3.794038 4.962862 5.402121 1.791898 1.782385 0.000000 2.926464 2.511979 4.296745 5.839736 4.980383 4.003739 5.365747 3.851889 2.170164 5.862950 4.315753 1.094976 3.456976 3.458910 2.199671 3.940822 4.693738 7.143123 7.721351 5.744828 6.047220 4.764821 3.033876 5.871003 5.526674 6.943887 3.839113 5.342807 4.565919 0.000000 2.950510 4.462707 2.847309 4.839669 5.863398 3.340380 4.116610 4.345253 2.176032 5.316527 5.721076 3.460241 1.093942 3.453781 3.937979 2.191506 4.736214 6.302451 6.964148 3.642355 4.689761 4.662176 4.105614 6.015440 5.178546 5.982214 5.792092 6.288166 6.412587 4.342149 0.000000 5.022197 5.024987 6.141050 4.033932 2.534492 5.884800 7.336080 5.652450 3.415406 8.134210 6.394778 2.187395 3.938555 2.168359 1.094479 3.444861 2.665984 5.053203 5.614953 7.556704 7.872061 6.257553 4.605468 8.221616 7.873907 9.177350 6.160628 7.465753 6.399524 2.561329 5.032159 0.000000 5.024038 6.219804 5.216959 2.399364 4.016243 5.446194 6.468319 5.992501 3.412305 7.736363 7.406722 3.939375 2.181075 2.174727 3.447126 1.092817 2.762155 3.802089 4.541627 6.102799 6.876119 6.175424 5.367170 8.312171 7.618771 8.459813 7.522741 8.158975 7.817127 5.033508 2.541474 4.334238 0.000000 8.657587 9.328153 9.294314 2.122597 2.437044 9.083474 10.378132 9.034539 6.768008 11.610423 10.225490 6.324503 6.149225 4.020604 4.983890 4.761955 2.574381 1.103937 2.190072 10.269815 10.659543 9.150010 8.072431 11.932814 11.520586 12.477153 10.344471 11.177857 10.200008 7.168028 6.887010 4.882695 4.486446 0.000000 8.758781 9.703276 9.135803 2.054844 3.753614 9.073067 10.206834 9.240960 6.943558 11.537082 10.591231 6.862957 5.998891 4.421326 5.692590 4.622773 3.275836 1.101648 2.197901 9.931961 10.445241 9.252392 8.411751 11.997239 11.483675 12.291384 10.787095 11.444724 10.699386 7.849730 6.483614 5.913385 3.955306 1.810655 0.000000 10.039581 10.756812 10.352178 3.443033 4.171250 10.732939 11.920088 10.946428 8.200244 13.104194 12.178140 7.886578 7.428102 5.550599 6.601363 6.050645 4.210573 2.167750 1.105810 11.628056 12.324336 11.149692 10.040436 13.565955 12.871400 13.913907 12.182281 13.112711 12.293703 8.756578 8.017649 6.555050 5.553197 2.554586 2.535239 0.000000 8.776392 9.606111 8.892682 2.721542 4.045035 9.565581 10.652818 9.980883 7.028851 11.804077 11.259276 6.931478 6.141474 4.644164 5.812654 4.850998 3.632857 2.184194 1.103495 10.259210 11.129882 10.238888 9.164405 12.358016 11.515828 12.561947 11.221350 12.141077 11.520400 7.869743 6.617430 6.015367 4.271397 3.107290 2.553624 1.789604 0.000000 8.734650 9.290672 9.116172 2.803430 2.912096 9.623742 10.864782 9.834269 6.913746 11.928547 10.962838 6.459669 6.341172 4.319558 5.180300 5.033667 3.064663 2.183130 1.102789 10.634370 11.373254 10.183777 8.898181 12.347777 11.610348 12.795174 10.849216 11.935825 11.101357 7.252067 7.062266 5.064463 4.808100 2.513554 3.111649 1.788023 1.795982 0.000000 0.8705960 0.1305104 0.1268669 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10209 LenP2D= 31563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.39593579679 -1258.30314009043 0.092795706353 -1258.81278332565 -0.509643235214 -1258.94481286420 -0.132029538552 -1259.06170627198 -0.116893407775 -1259.07495025678 -0.013243984808 -1259.07843109651 -0.003480839729 -1259.07886909488 -0.000437998373 -1259.07888445977 -0.000015364883 -1259.07888728713 -0.000002827363 -1259.07890497297 -0.000017685843 -1259.07890491059 0.000000062380 -1259.07890538873 -0.000000478140 -1259.07890555529 -0.000000166558 -1259.07890559589 -0.000000040598 -1259.07890559722 -0.000000001332 -1259.07890559740 -0.000000000181 -1259.07890559739 0.000000000014 -1259.07890559742 -0.000000000033 -1259.07890560 19 1.255811542638e+03 -6.246953105368e+03 2.086320218920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.22185905e-01 -5.64768582e-01 -1.51371179e+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 38 16 8 8 8 8 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 1 1 1 -0.052574609 -0.011525462 -0.108447355 0.077742884 0.158297876 0.053764198 0.015371236 -0.146921207 0.107131075 0.008288180 -0.018464107 0.000250459 -0.020309683 0.066900243 -0.003470297 0.017876817 -0.016300563 -0.047946363 -0.007622260 -0.015018518 0.005410513 -0.012968545 0.001144609 -0.003881175 -0.047588313 0.011556395 -0.009978910 0.009427016 0.003786691 0.004005557 0.009681975 0.010864169 0.005792694 0.008980648 0.014990421 0.000856366 -0.000441721 -0.015970615 0.000236557 -0.010458617 0.009249187 -0.001770351 -0.000654839 0.006862992 0.000421435 0.000004966 -0.011690928 0.000616082 0.023507189 -0.049258300 0.002845907 -0.002079522 -0.007578511 -0.007697229 -0.004913069 0.006110355 0.008662205 0.003755596 0.005730924 -0.004213210 -0.004706989 0.004212364 0.003276468 -0.002501249 -0.001050845 0.007123755 0.003774461 -0.000857976 -0.000154608 0.001984633 -0.003474306 0.000635746 -0.002446500 0.000568418 0.003668366 0.003491433 -0.006130337 -0.001623799 -0.001418400 -0.001433797 -0.001731159 -0.000345902 0.002644403 -0.004165939 -0.001349949 0.003562603 -0.007606929 0.000640476 -0.002232373 0.000319772 0.001539764 0.000542320 0.000200773 -0.001112866 -0.000276835 -0.000250468 0.000522795 0.001306981 -0.000014428 -0.002757310 -0.000272386 0.000346352 -0.006662243 0.003982544 -0.000197364 -0.005459980 -0.000865528 -0.002099430 0.001257961 -0.004985600 0.000943555 0.000524536 0.001994702 -0.001258821 0.158297876 0.029352826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.15734378065 -1259.15736619747 -0.000022416822 -1259.15736266863 0.000003528841 -1259.15736638360 -0.000003714966 -1259.15736649771 -0.000000114112 -1259.15736652833 -0.000000030624 -1259.15736653096 -0.000000002628 -1259.15736653098 -0.000000000021 -1259.15736653100 -0.000000000018 -1259.15736653104 -0.000000000035 -1259.15736653 10 1.253921101978e+03 -6.134697076420e+03 2.031797661418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 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 -88.297761 -18.816831 -18.771120 -18.763212 -18.762152 -14.038435 -10.042272 -9.969342 -9.966312 -9.950961 -9.946381 -9.943972 -9.942566 -9.939944 -9.939866 -9.939243 -9.901607 -9.889992 -9.886663 -7.888642 -5.908360 -5.907016 -5.905793 -1.017620 -0.971531 -0.940614 -0.875843 -0.843597 -0.818104 -0.740058 -0.712868 -0.706002 -0.701394 -0.674253 -0.639445 -0.607996 -0.583168 -0.580329 -0.571139 -0.530837 -0.521217 -0.493302 -0.472998 -0.455985 -0.446967 -0.432462 -0.426750 -0.421493 -0.411810 -0.409179 -0.406640 -0.396617 -0.391119 -0.388544 -0.380599 -0.374544 -0.364883 -0.358585 -0.352783 -0.350031 -0.344824 -0.336184 -0.332173 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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|38 H 1S|2S 0.74106 1.22732 0.97853 1.00431 1.14122 0.60213 1.79773 1.79623 1.79602 0.20965 0.20800 0.20985 0.70213 0.70244 0.68012 0.53737 0.28157 0.45876 1.13286 0.85891 0.97826 1.01338 1.18214 0.90156 1.17720 0.47709 0.33330 0.47550 1.13286 0.85890 0.97926 1.01926 1.23646 0.94038 1.08513 0.50745 0.35301 0.42042 1.13240 0.85929 0.94931 0.90198 1.01533 1.15644 1.24382 0.21897 0.34371 0.46502 1.13253 0.85915 0.97530 0.85934 1.26834 1.07985 1.02659 0.40915 0.25518 0.38440 1.15971 0.83059 0.84887 0.79743 1.11592 0.97485 0.82229 0.37592 0.20451 0.19033 1.17436 0.81429 0.73665 0.61781 0.82848 0.84745 0.94396 0.07421 0.13121 0.17205 1.17436 0.81425 0.73551 0.61144 0.92492 0.85062 0.84341 0.13809 0.12071 0.12833 1.17449 0.81386 0.75406 0.56791 0.79184 0.94705 0.81836 -0.03203 -0.05004 0.23714 1.17424 0.81440 0.72609 0.68783 0.86898 0.92388 0.92094 0.13692 0.19308 0.20896 1.17424 0.81439 0.72590 0.68388 0.87961 0.89255 0.94096 0.14431 0.16792 0.23070 1.17438 0.81402 0.75376 0.55553 0.93368 0.93034 0.75303 0.04311 0.09218 0.21891 1.17438 0.81403 0.75559 0.53930 0.90948 0.95266 0.75212 -0.02456 0.15856 0.19598 1.17437 0.81389 0.75650 0.47369 0.88715 0.92936 0.78685 -0.05865 -0.22933 0.22346 1.17440 0.81399 0.75538 0.57091 0.90953 0.95611 0.73712 0.04438 0.16202 0.21138 1.17440 0.81398 0.75541 0.57250 0.92660 0.93677 0.74007 0.07066 0.11056 0.21890 1.17460 0.81386 0.80437 0.23372 0.89723 0.81808 0.73660 0.06755 0.08789 0.16902 1.17445 0.81418 0.75163 0.60667 0.65508 0.98810 0.92777 0.04170 0.18091 0.11803 1.17423 0.81440 0.72788 0.67475 0.90770 0.93955 0.87171 0.18814 0.23183 0.13196 0.51093 0.23074 0.51001 0.27024 0.51020 0.25409 0.51416 0.25316 0.51328 0.26130 0.50744 0.23503 0.50844 0.27644 0.50479 0.23144 0.51293 0.27621 0.50854 0.27825 0.50478 0.19389 0.50774 0.21131 0.50822 0.20965 0.50980 0.20845 0.51000 0.25251 0.51576 0.25943 0.50674 0.27241 0.50838 0.26261 0.50813 0.24132 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 38 S O O O O 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 H H H 0.925572 -0.530192 -0.533145 -0.286256 -0.249844 -0.320420 -0.340467 -0.341628 -0.022642 -0.655322 -0.654459 -0.268942 -0.227538 0.242702 -0.335213 -0.319852 0.197064 -0.258528 -0.662145 0.258329 0.219748 0.235712 0.232678 0.225415 0.257533 0.215122 0.263764 0.210867 0.213214 0.301329 0.280953 0.282121 0.281752 0.237499 0.224807 0.220849 0.229017 0.250547 0.00000 -9.45627399e-01 -6.57853576e-01 -1.78968647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4035 -1.6721 -4.5489 5.4098 -102.2407 -123.1745 -126.0126 5.6519 -14.6873 3.8061 14.9019 -6.0319 -8.8700 5.6519 -14.6873 3.8061 -166.8684 94.8824 -5.6563 -1.7337 -37.9409 -53.5731 -28.2530 42.8909 -5.5519 5.9860 -8190.6874 -1098.8553 -799.3776 528.7510 88.9047 494.0688 64.4922 128.2079 54.8925 -1823.6831 -1708.4815 -342.3123 56.6748 12.3565 165.1438 0 -1259.1573665 5.011E-9 3.858E-5 11.0792148,-4.4846014,-6.5946133,4.2020447,-10.9196373,2.8297732 C01 [X(C13H19N1O4S1)] -0.9456274 -0.6578536 -1.7896865 @ 0.000084771 0.000066273 0.000098113 -0.000025489 -0.000067217 -0.000004984 0.000027166 0.000000439 0.000010527 0.000067328 0.000004093 -0.000023046 0.000057487 -0.000026883 -0.000001862 0.000123915 -0.000073790 -0.000178642 -0.000057254 0.000030876 0.000023397 -0.000030087 0.000013006 0.000078727 -0.000115005 0.000015009 -0.000035131 -0.000059470 -0.000000206 -0.000028009 0.000021315 -0.000017321 0.000016222 0.000076507 0.000022999 0.000023008 0.000056217 -0.000033481 -0.000003498 0.000013425 0.000001026 0.000010069 -0.000048290 0.000018822 0.000014352 -0.000030597 -0.000025674 -0.000025389 -0.000124497 0.000038548 0.000013091 -0.000013695 -0.000023646 0.000022725 -0.000007916 0.000026536 -0.000019985 0.000017195 -0.000007456 -0.000017107 -0.000033115 0.000013807 0.000008344 -0.000001007 0.000006019 0.000026055 -0.000000921 0.000005501 -0.000021413 0.000041861 0.000024228 -0.000009476 0.000005533 0.000007458 0.000017587 -0.000002070 -0.000021327 -0.000001440 -0.000004425 0.000015579 0.000016050 0.000031654 -0.000006264 -0.000019456 -0.000026212 0.000022132 0.000015313 -0.000006538 -0.000011694 0.000012442 -0.000010147 -0.000001507 -0.000014095 -0.000001079 -0.000003386 0.000001099 -0.000002137 0.000007089 0.000000088 -0.000004866 -0.000003346 -0.000011193 -0.000013889 0.000020056 -0.000006074 -0.000003946 -0.000009000 0.000002369 -0.000001280 -0.000028564 0.000003983 -0.000000440 0.000001268 0.000007240 266.2083999999998 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000219173 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2083999999998 0 1 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20984.inp" -scrdir="/scratch/" chk=000219173-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 000219173 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000325 0.000078 0.069588 0.023026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.8209891486 236 544 236 76 76 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 38 38 38 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 0 266.2083999999998 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638809 0.000000 1.629631 2.839662 0.000000 6.841843 7.699382 7.305435 0.000000 6.930212 7.303887 7.763746 2.335619 0.000000 1.866479 2.942607 2.775623 7.343044 7.618552 0.000000 2.793611 3.794703 2.985232 8.553356 9.018113 1.493339 0.000000 2.809400 3.280687 4.111305 7.541944 7.497881 1.489690 2.591784 0.000000 1.894589 2.829313 2.868833 4.988089 5.071439 2.890922 4.173258 3.404410 0.000000 3.318189 3.757650 3.385123 9.785769 10.055945 2.612027 1.547165 3.421492 5.066682 0.000000 3.565169 3.352473 4.890725 8.834622 8.499041 2.617928 3.266120 1.546787 4.495961 3.419410 0.000000 2.835168 3.031463 4.040069 4.847213 4.289974 3.845538 5.244389 3.888025 1.404144 5.988165 4.712344 0.000000 2.843315 4.112691 3.218326 4.175930 4.889955 3.462806 4.551083 4.174541 1.404738 5.685144 5.500170 2.479003 0.000000 4.669577 5.353720 5.404568 2.395265 2.440532 5.365045 6.694478 5.518620 2.775601 7.769681 6.683291 2.452013 2.451445 0.000000 4.148733 4.430867 5.185039 3.695922 2.879821 5.006732 6.427537 4.961352 2.408827 7.306839 5.879040 1.410741 2.844478 1.418465 0.000000 4.154790 5.226259 4.578269 2.765608 3.711642 4.721385 5.879357 5.187994 2.410327 7.062343 6.524052 2.846759 1.410395 1.420097 2.463831 0.000000 6.165404 6.783823 6.858816 1.394382 1.256061 6.799457 8.130786 6.851611 4.271674 9.248033 8.002535 3.801023 3.835402 1.496708 2.495648 2.549035 0.000000 8.327259 9.128398 8.785758 1.497043 2.770979 8.810817 10.025934 8.940307 6.461536 11.274882 10.211467 6.209716 5.671313 3.782403 4.950229 4.261089 2.459203 0.000000 8.945791 9.671116 9.254909 2.490029 3.364164 9.681554 10.867511 9.934130 7.115682 12.027471 11.163813 6.832053 6.353853 4.503814 5.581456 4.989568 3.235484 1.530824 0.000000 2.965640 4.243197 2.593083 8.338376 9.047092 2.095811 1.104080 3.448280 4.214579 2.171202 4.308529 5.463391 4.306511 6.643217 6.566734 5.647296 8.060586 9.807484 10.577876 0.000000 3.734093 4.699082 4.032831 8.914678 9.444416 2.067440 1.108235 2.692445 4.872249 2.199594 3.364007 5.893371 5.137606 7.183867 6.983509 6.362930 8.554587 10.347993 11.305507 1.782571 0.000000 3.712398 4.371790 4.831064 7.719663 7.852354 2.070289 2.839948 1.108660 4.111685 3.877117 2.191474 4.660386 4.602360 5.925862 5.556080 5.508204 7.162947 9.068924 10.178817 3.643309 2.502812 0.000000 2.828987 3.212579 4.310399 6.678233 6.461233 2.096238 3.478443 1.107386 2.819264 4.353055 2.181776 3.019285 3.673367 4.611045 3.975039 4.489621 5.892020 8.043893 9.041259 4.169975 3.680233 1.768530 0.000000 3.738534 3.796299 4.178495 10.217943 10.279337 2.937027 2.220375 3.257122 5.439299 1.101437 2.781998 6.156175 6.231671 8.108940 7.496076 7.557971 9.571060 11.692111 12.495493 3.110574 2.583712 3.735383 4.229726 0.000000 2.935436 3.209009 2.781144 9.653721 9.858212 2.914794 2.191134 3.872115 4.808476 1.103721 3.865641 5.701899 5.506444 7.575533 7.059392 6.903631 9.071566 11.149965 11.777010 2.512468 3.112915 4.540964 4.622534 1.790769 0.000000 4.294994 4.811667 4.061708 10.606165 11.020362 3.524156 2.175272 4.366254 6.017298 1.106016 4.363055 7.021013 6.491558 8.688188 8.315124 7.876081 10.158201 12.092329 12.842844 2.479828 2.523963 4.643114 5.348971 1.789112 1.782790 0.000000 3.228858 2.559473 4.575372 8.922520 8.440580 2.885333 3.558146 2.195119 4.326031 3.406077 1.103048 4.425220 5.504515 6.643340 5.696021 6.565038 7.998579 10.314727 11.144002 4.524436 3.952594 3.109656 2.579371 2.769583 3.544907 4.430918 0.000000 4.156706 4.038790 5.235941 9.729530 9.527398 2.979590 3.106095 2.209958 5.327775 2.997755 1.103228 5.705393 6.230295 7.628929 6.901158 7.338649 8.972222 11.123950 12.093571 4.209274 3.012563 2.523686 3.108552 2.172185 3.663516 3.759423 1.797026 0.000000 4.436578 4.101272 5.870415 9.002660 8.477616 3.525048 4.285223 2.175241 5.053144 4.501035 1.106252 5.022458 6.066871 6.905169 6.034795 6.923418 8.107471 10.303099 11.321150 5.318147 4.238586 2.544993 2.451314 3.794037 4.962861 5.402120 1.791897 1.782385 0.000000 2.926463 2.511979 4.296746 5.839736 4.980382 4.003739 5.365747 3.851888 2.170165 5.862950 4.315753 1.094976 3.456975 3.458910 2.199671 3.940822 4.693738 7.143123 7.721351 5.744828 6.047220 4.764821 3.033876 5.871003 5.526674 6.943888 3.839114 5.342807 4.565919 0.000000 2.950510 4.462707 2.847309 4.839669 5.863398 3.340380 4.116609 4.345253 2.176032 5.316527 5.721076 3.460242 1.093942 3.453781 3.937979 2.191506 4.736214 6.302450 6.964147 3.642354 4.689760 4.662176 4.105614 6.015439 5.178546 5.982214 5.792093 6.288166 6.412587 4.342149 0.000000 5.022197 5.024987 6.141051 4.033931 2.534491 5.884800 7.336080 5.652450 3.415406 8.134209 6.394779 2.187395 3.938554 2.168359 1.094478 3.444860 2.665984 5.053202 5.614952 7.556704 7.872060 6.257553 4.605468 8.221616 7.873906 9.177351 6.160629 7.465754 6.399525 2.561329 5.032159 0.000000 5.024038 6.219803 5.216960 2.399364 4.016243 5.446194 6.468318 5.992501 3.412305 7.736363 7.406722 3.939376 2.181075 2.174726 3.447125 1.092817 2.762155 3.802088 4.541626 6.102799 6.876119 6.175424 5.367170 8.312171 7.618770 8.459814 7.522741 8.158975 7.817127 5.033508 2.541474 4.334237 0.000000 8.657587 9.328153 9.294315 2.122597 2.437044 9.083474 10.378132 9.034539 6.768009 11.610423 10.225491 6.324504 6.149226 4.020605 4.983890 4.761955 2.574381 1.103938 2.190071 10.269815 10.659543 9.150011 8.072431 11.932814 11.520586 12.477153 10.344472 11.177858 10.200009 7.168028 6.887011 4.882695 4.486447 0.000000 8.758781 9.703276 9.135803 2.054844 3.753614 9.073067 10.206834 9.240960 6.943558 11.537082 10.591231 6.862958 5.998892 4.421326 5.692590 4.622773 3.275836 1.101648 2.197901 9.931961 10.445241 9.252393 8.411751 11.997238 11.483675 12.291384 10.787096 11.444724 10.699387 7.849730 6.483614 5.913385 3.955306 1.810655 0.000000 10.039581 10.756812 10.352178 3.443033 4.171250 10.732940 11.920087 10.946428 8.200245 13.104195 12.178141 7.886579 7.428103 5.550600 6.601363 6.050645 4.210572 2.167750 1.105811 11.628056 12.324336 11.149693 10.040436 13.565955 12.871399 13.913907 12.182282 13.112712 12.293703 8.756578 8.017649 6.555050 5.553197 2.554586 2.535239 0.000000 8.776392 9.606111 8.892683 2.721542 4.045036 9.565582 10.652817 9.980883 7.028852 11.804077 11.259276 6.931479 6.141475 4.644165 5.812654 4.850998 3.632857 2.184194 1.103495 10.259210 11.129882 10.238888 9.164406 12.358016 11.515828 12.561947 11.221351 12.141077 11.520401 7.869743 6.617430 6.015367 4.271397 3.107291 2.553624 1.789604 0.000000 8.734650 9.290672 9.116173 2.803430 2.912097 9.623743 10.864782 9.834269 6.913746 11.928547 10.962839 6.459670 6.341172 4.319558 5.180300 5.033667 3.064663 2.183130 1.102788 10.634370 11.373254 10.183777 8.898181 12.347777 11.610347 12.795174 10.849217 11.935825 11.101357 7.252067 7.062267 5.064463 4.808099 2.513555 3.111649 1.788023 1.795982 0.000000 C13H19NO4S 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 0 266.2083999999998 AuxInfo=1/0/N:10,11,19,7,8,18,15,16,12,13,14,9,17,6,5,2,3,4,1/E:(1,2)(4,5)(7,8)(9,10)(16,17)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:38SO1O1OO1NCCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s6;s1;s7;s8;s9;s9;;s12s14;s13s14;s4s5s14;s4;s18;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8705960 0.1305104 0.1268669 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= 12246 NPrTT= 61181 LenC2= 10209 LenP2D= 31563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1258.42287155653 -1257.79526267240 0.627608884130 -1258.02121037251 -0.225947700105 -1258.18979771323 -0.168587340720 -1259.01677139581 -0.826973682576 -1258.93043963531 0.086331760494 -1259.12325693322 -0.192817297906 -1259.15006691931 -0.026809986095 -1259.15568410337 -0.005617184062 -1259.15735710940 -0.001673006023 -1259.15743226533 -0.000075155934 -1259.15744565331 -0.000013387978 -1259.15727369666 0.000171956649 -1259.15727372579 -0.000000029125 -1259.15727410617 -0.000000380385 -1259.15727418101 -0.000000074835 -1259.15727432091 -0.000000139898 -1259.15727432812 -0.000000007215 -1259.15727432936 -0.000000001243 -1259.15727432934 0.000000000025 -1259.15727432936 -0.000000000022 -1259.15727432938 -0.000000000019 -1259.15727433 22 1.253921516210e+03 -6.134698066013e+03 2.031798286325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729763. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.17D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.73D+02 4.32D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.20D-01 1.21D-01. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.60D-04 1.29D-03. 73 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.27D-08 1.32D-05. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.53D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.131 6.092 169.758 2.539 -13.597 139.250 402.296 24.337 397.733 18.205 -67.110 297.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2750S 2017-11-28T08:31:06.000+01:00 -88.29774 -18.81683 -18.77112 -18.76320 -18.76212 -14.03840 -10.04227 -9.96934 -9.96631 -9.95096 -9.94638 -9.94397 -9.94257 -9.93995 -9.93986 -9.93925 -9.90160 -9.88999 -9.88666 -7.88863 -5.90835 -5.90700 -5.90578 -1.01762 -0.97152 -0.94061 -0.87583 -0.84358 -0.81811 -0.74006 -0.71287 -0.70600 -0.70139 -0.67425 -0.63944 -0.60799 -0.58317 -0.58033 -0.57114 -0.53084 -0.52122 -0.49330 -0.47299 -0.45598 -0.44697 -0.43246 -0.42675 -0.42149 -0.41181 -0.40918 -0.40664 -0.39661 -0.39111 -0.38854 -0.38060 -0.37454 -0.36488 -0.35858 -0.35279 -0.35003 -0.34483 -0.33618 -0.33217 -0.32644 -0.32007 -0.30380 -0.30192 -0.26874 -0.26485 -0.26033 -0.25421 -0.24261 -0.24185 -0.23972 -0.23622 -0.20332 -0.11064 -0.08562 -0.06894 -0.04025 -0.01172 0.00318 0.01352 0.04200 0.07619 0.08408 0.08626 0.08667 0.09189 0.09632 0.09864 0.11321 0.12808 0.13414 0.13568 0.13756 0.14251 0.14432 0.14739 0.15336 0.15852 0.16139 0.17021 0.17224 0.18141 0.18617 0.18996 0.19112 0.19408 0.19916 0.21116 0.21666 0.22270 0.23409 0.24142 0.24304 0.24860 0.25799 0.26673 0.27688 0.27791 0.28661 0.29313 0.29881 0.29943 0.30322 0.30640 0.31349 0.32060 0.32921 0.34051 0.34286 0.34593 0.35036 0.35998 0.36895 0.37367 0.37687 0.38574 0.39614 0.40154 0.41116 0.41795 0.43088 0.44453 0.45484 0.45789 0.47481 0.49449 0.50108 0.51304 0.51544 0.52680 0.58933 0.59396 0.60082 0.60628 0.63075 0.63541 0.65401 0.67240 0.68392 0.69880 0.70869 0.71730 0.74465 0.76492 0.77207 0.77847 0.80243 0.82287 0.83291 0.83735 0.85511 0.86417 0.86911 0.87794 0.88808 0.91782 0.91952 0.92977 0.95176 0.97107 0.98396 0.99772 1.02112 1.02839 1.03698 1.05038 1.06166 1.07025 1.07546 1.08384 1.09053 1.10728 1.11674 1.12405 1.16003 1.16709 1.17613 1.18971 1.23524 1.24736 1.25875 1.26294 1.32153 1.36172 1.39831 1.44182 1.48208 1.57951 1.66455 1.74644 5.08305 5.13900 5.19610 7.42655 22.25349 22.46053 22.47623 22.48072 22.53327 22.54906 22.56110 22.60453 22.61197 22.63635 22.64910 22.69947 22.75287 31.45409 41.44284 41.45266 41.50264 41.54565 191.67253 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 38 S O O O O 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 H H H 0.925658 -0.530237 -0.533232 -0.286261 -0.249857 -0.320488 -0.340351 -0.341628 -0.022550 -0.655327 -0.654425 -0.268959 -0.227403 0.242644 -0.335198 -0.319901 0.197121 -0.258583 -0.662091 0.258269 0.219719 0.235716 0.232661 0.225396 0.257534 0.215123 0.263755 0.210871 0.213224 0.301320 0.280882 0.282121 0.281783 0.237500 0.224811 0.220845 0.229006 0.250529 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 S O O O O N C C C C C C C C C C C C C 0.925658 -0.530237 -0.533232 -0.286261 -0.249857 -0.320488 0.137636 0.126749 -0.022550 0.042726 0.033425 0.032362 0.053480 0.242644 -0.053076 -0.038118 0.197121 0.203729 0.038289 0.00000 8.11266041e-01 4.93633601e-02 1.96721907e+00 2.79130740e+02 6.09173259e+00 1.69758236e+02 2.53896380e+00 -1.35969459e+01 1.39250444e+02 -6.3805 -4.0207 0.0017 0.0023 0.0029 6.5586 21.2248 28.8752 33.0876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1066 28.4312 32.9795 48.3320 58.1626 75.0489 86.5198 98.1503 110.3427 126.4327 154.4438 164.8799 178.4895 199.2006 216.5145 223.5780 248.4245 255.1165 272.8758 287.1861 309.4268 331.2471 354.3530 374.5159 393.7745 407.7200 418.3447 436.2739 476.0271 488.1258 506.0712 579.3808 617.7754 672.3273 679.9612 739.1588 750.2596 755.7011 757.2250 794.3449 817.3389 818.0149 836.5534 851.6188 881.1416 900.6662 925.9839 986.1515 993.7528 1002.7581 1004.3391 1005.6765 1047.6861 1056.1468 1061.7668 1074.2983 1084.1818 1095.9467 1107.8349 1156.8808 1159.6130 1174.9149 1180.4063 1242.0907 1272.4882 1279.1351 1287.6677 1299.2667 1342.7408 1350.6118 1356.8886 1385.4546 1388.3602 1392.1498 1392.9835 1394.4700 1438.8271 1451.1501 1456.5383 1463.2615 1466.8754 1470.6002 1473.4378 1484.2473 1488.5103 1493.0953 1585.7378 1594.7128 1622.9215 2976.4718 2988.1255 2992.9031 2994.4629 2995.5443 3029.4879 3032.1789 3061.4175 3080.3293 3085.5978 3089.9554 3095.0532 3106.7892 3116.8410 3120.9369 3151.3760 3162.9482 3169.9023 3186.2830 4.0706 3.6590 3.9681 3.2479 4.4029 2.4826 4.2735 4.5539 2.7199 4.4904 3.1551 3.3107 4.4514 3.8248 1.7588 1.7637 2.1640 1.8605 2.7951 2.1949 3.2573 4.1325 6.2348 4.3393 3.1262 2.8990 3.8198 4.6224 4.4361 5.9760 3.7034 4.0717 7.0820 4.7909 5.7021 1.9385 3.3573 3.0810 1.2413 10.9712 1.5418 1.4962 3.5834 1.3672 1.4541 2.2240 13.7263 1.3787 4.7426 2.4493 2.8752 1.5310 2.8186 1.9107 3.6574 1.7867 1.7962 2.1743 1.3581 1.6671 1.8238 1.1364 3.0509 4.2357 1.2407 1.1205 1.2457 1.1493 1.2057 1.1789 1.2944 1.2049 3.0872 1.2382 9.8854 1.1935 1.0758 1.0758 1.1294 1.0557 2.1476 1.0455 1.0452 1.0536 1.0469 1.0489 8.0027 6.3518 9.7158 1.0601 1.0370 1.0454 1.0362 1.0546 1.1010 1.0592 1.0999 1.0982 1.0975 1.0973 1.1035 1.1021 1.1003 1.1064 1.0890 1.0898 1.0965 1.0963 0.0011 0.0017 0.0025 0.0045 0.0088 0.0082 0.0188 0.0258 0.0195 0.0423 0.0443 0.0530 0.0836 0.0894 0.0486 0.0519 0.0787 0.0713 0.1226 0.1067 0.1837 0.2672 0.4613 0.3586 0.2856 0.2839 0.3939 0.5184 0.5923 0.8389 0.5588 0.8053 1.5925 1.2759 1.5533 0.6240 1.1134 1.0367 0.4193 4.0787 0.6069 0.5899 1.4775 0.5842 0.6652 1.0629 6.9344 0.7900 2.7595 1.4511 1.7087 0.9123 1.8228 1.2557 2.4293 1.2149 1.2440 1.5387 0.9821 1.3146 1.4449 0.9242 2.5046 3.8502 1.1836 1.0802 1.2169 1.1431 1.2808 1.2670 1.4041 1.3626 3.5060 1.4139 11.3015 1.3674 1.3121 1.3347 1.4118 1.3317 2.7226 1.3321 1.3370 1.3675 1.3666 1.3777 11.8563 9.5173 15.0773 5.5337 5.4552 5.5172 5.4741 5.5756 5.9537 5.7379 6.0734 6.1394 6.1565 6.1729 6.2280 6.2676 6.2980 6.3491 6.3722 6.4239 6.4915 6.5577 1.2316 0.6852 0.4311 0.0994 0.5159 1.0073 0.2711 2.2000 0.9734 4.9708 0.2002 3.8057 2.0584 5.6670 4.9250 2.5813 0.6393 6.3450 1.6759 1.9666 16.9336 3.1140 25.6360 4.6994 25.4662 0.3836 5.5725 23.7469 16.9821 15.0660 18.4542 148.9512 0.2741 19.4874 33.8551 37.7951 24.1108 7.0555 5.2690 88.6159 1.0360 0.9508 6.8747 9.8875 27.9907 7.9828 73.4057 1.3533 16.1737 53.3956 14.2863 6.9722 83.5058 9.1662 245.4352 5.3416 5.9037 17.4813 10.2679 40.4840 1.6651 4.1226 42.6987 342.3052 15.3215 5.3144 1.5415 16.3643 4.0308 8.4699 5.7483 20.7790 29.9895 23.3208 3.9190 43.2230 12.0761 7.7421 24.4751 12.9503 5.7624 4.7561 15.5448 14.5806 6.1280 14.6709 20.6054 31.1511 161.8432 19.9742 27.0773 30.5171 20.3408 23.5217 9.8369 33.0952 4.1752 52.7268 17.9628 37.6141 0.7067 13.9282 25.5286 27.9874 4.2071 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