Gaussian 09 GINC-KIMIK2020 CBGUSER 000299033 EM64L-G09RevD.01 20-Apr-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 218.21019999999993 0 1 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18392.inp" -scrdir="/scratch/" chk=000299033.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 000299033 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 32 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 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 16 16 16 6 6 7 4 5 6 10 17 18 11 19 20 12 13 13 14 15 12 14 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.6599 1.3739 1.4253 1.4922 1.4935 1.3578 1.5256 1.1179 1.1125 1.5249 1.119 1.1126 1.3927 1.393 1.4049 1.4037 1.4936 1.4049 1.4039 1.4935 1.096 1.0995 1.0966 1.0949 1.1013 1.0966 1.0856 1.0852 1.0871 1.0988 1.0975 1.1014 1.099 1.0974 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 10 10 17 3 3 3 11 11 19 1 1 2 2 2 12 13 13 14 12 12 14 4 4 4 21 21 22 5 5 5 24 24 25 7 7 9 7 7 8 8 8 9 8 8 8 30 30 31 9 9 9 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 7 5 6 6 10 17 18 17 18 18 11 19 20 19 20 20 2 3 3 12 13 13 14 15 15 14 16 16 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 8 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.0099 117.6705 121.8292 120.497 111.2389 108.8857 108.6248 110.0836 110.9434 106.941 111.0705 109.527 108.2386 110.1439 110.9629 106.7815 121.4136 127.4105 111.1755 118.4388 116.807 124.3243 119.931 119.4899 120.5763 119.9506 119.4421 120.6059 112.3493 111.287 110.9423 107.1135 107.6531 107.2497 112.5659 111.1665 110.8083 107.2842 107.8513 106.9102 117.4124 120.9413 121.631 117.4323 120.7862 121.7728 120.9472 119.5279 119.5213 111.8413 112.8593 110.5032 107.1721 107.0638 107.0999 111.7356 112.9247 110.5334 107.2037 107.0402 107.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 13 13 2 2 12 12 14 14 15 15 13 13 15 15 13 13 13 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 1 3 12 13 10 17 18 10 17 18 11 19 20 11 19 20 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 27 9 27 8 28 8 28 7 28 7 28 9 29 9 29 30 31 32 30 31 32 7 27 7 27 8 29 8 29 33 34 35 33 34 35 3.092 -177.105 85.403 -101.7924 87.3207 -151.1903 -35.0687 -92.0265 29.4625 145.5841 90.4331 -147.682 -31.6155 -90.2106 31.6743 147.7408 179.973 0.1847 0.644 -179.1443 -59.4452 60.664 179.9961 179.7673 -60.1234 59.2087 61.5944 -178.2964 -58.9643 -58.1392 62.2538 -179.0066 -179.6638 -59.2709 59.4687 62.3104 -177.2966 -58.557 172.5161 -8.8823 0.2959 178.8975 -172.494 8.5607 -0.158 -179.1033 0.201 179.1353 -179.1929 -0.2586 -0.401 -179.707 178.9862 -0.3197 -45.9874 -166.9286 73.1818 134.6227 13.6815 -106.2081 -0.4765 -179.0678 179.0923 0.501 0.5436 179.8495 -179.0201 0.2858 48.8916 169.8436 -70.1991 -131.5425 -10.5905 109.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47363 LenC2= 8599 LenP2D= 27272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.09D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00367 0.00437 0.00458 0.00514 0.00766 0.00867 0.00952 0.01537 0.01576 0.02007 0.02036 0.02051 0.02059 0.02079 0.02109 0.02129 0.02161 0.02302 0.04128 0.04243 0.05314 0.05356 0.05545 0.05574 0.05690 0.05757 0.06416 0.07172 0.07178 0.07266 0.07283 0.09347 0.09391 0.12781 0.12826 0.14908 0.15511 0.15736 0.15993 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16024 0.16033 0.16088 0.16128 0.17807 0.21651 0.22051 0.23132 0.23365 0.23797 0.24802 0.24974 0.25025 0.25584 0.26447 0.28449 0.29864 0.31236 0.31640 0.32035 0.32322 0.32389 0.32743 0.33060 0.33303 0.33370 0.33522 0.33531 0.33569 0.33765 0.33792 0.33839 0.33942 0.33982 0.34020 0.34066 0.34137 0.34290 0.34942 0.35244 0.35516 0.35989 0.36495 0.40411 0.41583 0.41972 0.44938 0.45232 0.46288 0.46619 0.47166 0.58999 RFO step: Lambda=-1.69004022D-08. 1 2 0.00144637 0.00000072 0.00000034 0.00000001 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 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 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 3.23106 2.67447 2.70395 2.81282 2.80413 2.58906 2.91651 2.08065 2.08984 2.91466 2.08546 2.09036 2.65853 2.65518 2.67849 2.67838 2.87107 2.67541 2.68096 2.87088 2.08845 2.08400 2.08903 2.08896 2.08473 2.08857 2.06815 2.06945 2.07356 2.08886 2.08548 2.09184 2.08876 2.08551 2.09159 2.11806 2.04369 2.14183 2.09758 1.96441 1.89671 1.86675 1.91957 1.92904 1.88490 1.96147 1.88406 1.87311 1.91584 1.93353 1.89373 2.17097 2.20469 1.90716 2.10684 2.03814 2.13358 2.06967 2.10122 2.11222 2.07324 2.09796 2.11193 1.94426 1.92346 1.92263 1.89375 1.88635 1.89212 1.94668 1.91743 1.92087 1.89936 1.88734 1.89101 2.07912 2.09482 2.10916 2.08267 2.08442 2.11610 2.12801 2.07785 2.07732 1.94662 1.94466 1.93798 1.88443 1.86999 1.87679 1.94617 1.94610 1.93531 1.88484 1.86964 1.87849 0.18439 -2.98475 1.11056 -2.13203 1.57672 -2.57594 -0.54508 -1.55063 0.57989 2.61076 1.59052 -2.57745 -0.53937 -1.56494 0.55028 2.58836 -3.11720 0.05260 0.03906 -3.07432 -1.00817 1.09484 -3.10131 -3.12571 -1.02270 1.06433 1.07781 -3.10236 -1.01533 -1.01944 1.08816 -3.11423 -3.11636 -1.00875 1.07204 1.07576 -3.09982 -1.01903 3.04651 -0.10848 0.01155 3.13974 -3.04491 0.09883 -0.00599 3.13776 0.00225 -3.14153 -3.12644 0.01296 -0.00440 3.13861 3.12421 -0.01597 -0.83268 -2.93991 1.25165 2.32214 0.21491 -1.87672 -0.01317 -3.14125 3.11846 -0.00962 0.00992 -3.13309 -3.12163 0.01855 0.82345 2.93190 -1.25835 -2.32832 -0.21988 1.87305 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00012 -0.00011 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00048 0.00041 -0.00189 -0.00193 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00002 0.00006 0.00013 0.00008 0.00015 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00004 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00016 -0.00016 -0.00015 -0.00014 -0.00014 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0.00004 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00034 0.00030 -0.00184 -0.00179 0.00026 0.00024 0.00026 0.00042 0.00040 0.00042 0.00025 0.00021 0.00020 0.00009 0.00005 0.00004 0.00001 0.00005 0.00017 0.00022 0.00008 0.00004 0.00010 0.00013 0.00010 0.00016 0.00009 0.00005 0.00011 0.00004 0.00007 0.00004 0.00010 0.00013 0.00010 0.00008 0.00011 0.00009 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00005 0.00005 -0.00082 -0.00079 -0.00081 -0.00085 -0.00083 -0.00085 0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00021 -0.00022 -0.00021 -0.00026 -0.00026 -0.00026 3.23108 2.67448 2.70392 2.81283 2.80412 2.58908 2.91651 2.08064 2.08984 2.91468 2.08544 2.09037 2.65856 2.65515 2.67853 2.67834 2.87106 2.67539 2.68099 2.87088 2.08847 2.08400 2.08903 2.08896 2.08474 2.08856 2.06814 2.06945 2.07357 2.08887 2.08549 2.09184 2.08876 2.08551 2.09159 2.11809 2.04370 2.14181 2.09759 1.96438 1.89667 1.86677 1.91959 1.92904 1.88492 1.96148 1.88402 1.87312 1.91583 1.93356 1.89374 2.17099 2.20472 1.90711 2.10697 2.03800 2.13359 2.06966 2.10121 2.11224 2.07325 2.09798 2.11191 1.94422 1.92347 1.92263 1.89374 1.88635 1.89216 1.94669 1.91746 1.92084 1.89937 1.88734 1.89099 2.07911 2.09483 2.10917 2.08266 2.08445 2.11607 2.12802 2.07785 2.07731 1.94661 1.94464 1.93800 1.88443 1.86999 1.87680 1.94616 1.94608 1.93533 1.88485 1.86964 1.87849 0.18473 -2.98445 1.10872 -2.13382 1.57698 -2.57570 -0.54482 -1.55021 0.58029 2.61118 1.59077 -2.57724 -0.53917 -1.56484 0.55034 2.58841 -3.11719 0.05265 0.03923 -3.07410 -1.00809 1.09488 -3.10121 -3.12558 -1.02260 1.06449 1.07790 -3.10231 -1.01522 -1.01941 1.08823 -3.11419 -3.11626 -1.00862 1.07214 1.07584 -3.09970 -1.01894 3.04653 -0.10845 0.01153 3.13973 -3.04495 0.09880 -0.00597 3.13778 0.00223 -3.14156 -3.12649 0.01291 -0.00437 3.13863 3.12426 -0.01592 -0.83350 -2.94070 1.25084 2.32128 0.21408 -1.87756 -0.01314 -3.14123 3.11844 -0.00965 0.00989 -3.13311 -3.12161 0.01857 0.82325 2.93168 -1.25857 -2.32858 -0.22015 1.87279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.005791 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.295423e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 16 16 16 6 6 7 4 5 6 10 17 18 11 19 20 12 13 13 14 15 12 14 16 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.7098 1.4153 1.4309 1.4885 1.4839 1.3701 1.5434 1.101 1.1059 1.5424 1.1036 1.1062 1.4068 1.4051 1.4174 1.4173 1.5193 1.4158 1.4187 1.5192 1.1052 1.1028 1.1055 1.1054 1.1032 1.1052 1.0944 1.0951 1.0973 1.1054 1.1036 1.107 1.1053 1.1036 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 10 10 17 3 3 3 11 11 19 1 1 2 2 2 12 13 13 14 12 12 14 4 4 4 21 21 22 5 5 5 24 24 25 7 7 9 7 7 8 8 8 9 8 8 8 30 30 31 9 9 9 33 33 34 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 7 5 6 6 10 17 18 17 18 18 11 19 20 19 20 20 2 3 3 12 13 13 14 15 15 14 16 16 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 8 28 28 9 29 29 30 31 32 31 32 32 33 34 35 34 35 35 121.3558 117.0948 122.718 120.1822 112.5525 108.6736 106.9571 109.983 110.5256 107.997 112.3838 107.9489 107.321 109.7698 110.7833 108.503 124.3875 126.3195 109.272 120.713 116.7766 122.245 118.5832 120.3912 121.0214 118.7881 120.2045 121.0049 111.3977 110.2063 110.1585 108.5041 108.0797 108.4104 111.5365 109.8605 110.0575 108.8256 108.1366 108.3471 119.125 120.0243 120.8461 119.3282 119.4284 121.2433 121.9263 119.0522 119.0215 111.5334 111.4209 111.0379 107.9697 107.1424 107.5321 111.5075 111.5033 110.8849 107.9933 107.1223 107.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 13 13 2 2 12 12 14 14 15 15 13 13 15 15 13 13 13 14 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 1 3 12 13 10 17 18 10 17 18 11 19 20 11 19 20 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 27 9 27 8 28 8 28 7 28 7 28 9 29 9 29 30 31 32 30 31 32 7 27 7 27 8 29 8 29 33 34 35 33 34 10.5645 -171.0136 63.6302 -122.1565 90.3395 -147.5905 -31.2306 -88.8446 33.2254 149.5854 91.1299 -147.6769 -30.9037 -89.6643 31.5289 148.3021 -178.6023 3.014 2.238 -176.1457 -57.7638 62.7299 -177.6921 -179.0901 -58.5963 60.9816 61.754 -177.7523 -58.1743 -58.4098 62.3471 -178.4325 -178.5542 -57.7972 61.4231 61.6366 -177.6065 -58.3861 174.5521 -6.2155 0.6616 179.894 -174.4604 5.6628 -0.343 179.7801 0.1288 -179.9966 -179.1318 0.7428 -0.2519 179.8294 179.0039 -0.9149 -47.709 -168.4444 71.7144 133.0487 12.3132 -107.528 -0.7544 -179.9803 178.6748 -0.551 0.5683 -179.5129 -178.8562 1.0626 47.1804 167.9852 -72.0983 -133.4032 -12.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.21019999999993 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.649569 0.000000 2.708754 2.253613 0.000000 4.078158 2.641053 1.492190 0.000000 3.124351 3.662903 1.493513 2.554815 0.000000 1.659926 1.373885 1.357768 2.491424 2.476358 0.000000 2.890978 1.425276 3.568613 4.060948 4.857675 2.386955 0.000000 4.569119 3.676496 5.767795 6.220878 6.978577 4.553050 2.391069 0.000000 4.412357 3.689772 5.694642 6.208081 6.863709 4.473193 2.390600 2.442940 0.000000 4.832794 3.323262 2.490627 1.525550 3.330830 3.330354 4.643136 6.434440 6.954599 0.000000 3.712387 4.436910 2.488693 3.358322 1.524929 3.295927 5.534299 7.787105 7.201687 4.485077 0.000000 3.396164 2.421077 4.337417 4.851926 5.534491 3.180428 1.392704 2.827176 1.404896 5.707601 5.870039 0.000000 3.596840 2.400535 4.433203 4.868743 5.676441 3.291606 1.392981 1.404874 2.826638 5.055631 6.579653 2.463305 0.000000 4.906797 4.165669 6.287298 6.779998 7.483888 5.022238 2.747070 1.403679 1.403882 7.254860 8.049794 2.431868 2.431432 0.000000 5.674086 4.902185 6.881516 7.294393 8.041555 5.724871 3.764547 1.493568 3.811119 7.251343 8.993304 4.320682 2.504047 2.516738 0.000000 5.412461 4.922288 6.754458 7.271358 7.834939 5.593398 3.763665 3.811258 1.493493 8.180501 7.924525 2.503391 4.320063 2.517216 5.032676 0.000000 4.272390 2.254576 2.134540 1.117916 3.436633 2.632538 3.553309 5.714849 5.522373 2.179060 4.024049 4.201918 4.454699 6.152364 6.863325 6.530042 0.000000 4.785408 3.621398 2.127103 1.112480 2.652411 3.319711 5.022391 7.260094 7.034749 2.185907 3.069394 5.649333 5.930174 7.727002 8.378634 7.972217 1.792238 0.000000 2.708295 3.948897 2.144753 3.430817 1.118999 2.630029 4.941378 6.842030 6.895546 3.976375 2.180106 5.669217 5.601884 7.400806 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1.105378 5.882291 6.663309 8.265576 8.502760 8.989699 7.657558 5.905621 7.261853 9.765085 9.321334 10.523445 5.962953 2.701036 3.634313 0.000000 7.130826 5.849130 8.060003 8.266416 9.350797 6.933015 4.610765 2.179656 4.084900 8.245258 10.207051 4.881755 3.460933 2.670162 1.103591 5.081408 7.674405 9.319917 9.243309 9.971255 8.988162 7.277643 8.679882 10.476596 9.795469 11.180934 5.960210 3.836952 2.413368 1.786751 0.000000 6.264895 5.280911 7.290875 7.635835 8.460444 6.177960 4.242232 2.177409 4.455916 7.444204 9.486489 4.871977 2.950633 3.210276 1.106954 5.689957 7.261853 8.732441 8.210523 9.020835 8.020023 6.411110 8.005797 9.890903 9.154824 10.378145 5.942981 2.986739 3.397682 1.780033 1.783049 0.000000 5.656299 5.137254 6.710874 7.162269 7.740592 5.687941 4.148096 4.578475 2.181972 8.199792 7.652868 2.792190 4.887293 3.362281 5.884046 1.105323 6.388283 7.768061 7.906342 8.693145 9.025671 7.850601 8.720911 7.693776 6.845878 8.614050 2.681764 5.958915 3.636837 6.531538 5.885856 6.555257 0.000000 6.359723 5.888428 7.746772 8.246227 8.831861 6.561103 4.609270 4.085890 2.180608 9.068430 8.954305 3.457953 4.879752 2.672533 5.083093 1.103602 7.500251 8.999620 8.847072 9.777380 9.880943 8.526322 9.619416 9.117581 8.154015 9.905749 3.824360 5.960456 2.415673 5.884932 4.814331 5.703370 1.786982 0.000000 5.102359 5.332815 6.845114 7.606480 7.719880 5.637095 4.236286 4.451528 2.175294 8.568398 7.719128 2.946970 4.862280 3.207865 5.686318 1.106819 7.026613 8.295214 7.634673 8.745677 9.251788 8.126208 9.264086 8.006987 6.818720 8.581454 2.975365 5.933186 3.395205 6.550632 5.697949 6.089417 1.779649 1.784060 0.000000 0.7696250 0.2512498 0.2162702 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47363 LenC2= 8563 LenP2D= 27074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.55751135472 -1033.65282740142 -0.095316046699 -1033.85054105879 -0.197713657374 -1033.85361886362 -0.003077804828 -1033.88497975860 -0.031360894978 -1033.88681595517 -0.001836196569 -1033.88692862188 -0.000112666713 -1033.88695045812 -0.000021836242 -1033.88695651227 -0.000006054154 -1033.88700278879 -0.000046276512 -1033.88700296170 -0.000000172913 -1033.88700311216 -0.000000150456 -1033.88700330346 -0.000000191302 -1033.88700332117 -0.000000017717 -1033.88700332258 -0.000000001403 -1033.88700332260 -0.000000000028 -1033.88700332267 -0.000000000070 -1033.88700332266 0.000000000019 -1033.88700332 18 1.030197656768e+03 -4.859327207280e+03 1.578473355415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95218996e-01 -4.08161532e-01 9.63337312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 0.002319651 0.016530169 -0.035893977 0.006854865 -0.008594357 0.017494385 -0.015930495 -0.001796491 0.003168145 0.005104855 0.008819433 0.005530143 0.003092151 -0.008822862 -0.004506227 -0.013747676 -0.001653922 0.005264221 -0.007918155 -0.006040777 0.008321330 0.003256693 -0.005419911 -0.001852976 0.001894739 0.005456387 0.002080559 0.001949762 -0.007793469 0.000265600 0.000695796 0.008868380 -0.002723201 0.004363742 -0.004053795 -0.001518176 0.003820418 0.005732328 0.001635167 -0.002337774 -0.000369473 -0.000112033 0.006173442 -0.009398525 -0.005556376 0.004876962 0.011535434 0.001681540 -0.007157928 -0.001542546 -0.007395661 0.002326812 -0.000844886 -0.003741198 0.001813980 0.000914727 0.010046212 0.003599832 0.001694186 0.001819731 -0.005444083 0.000182374 -0.003505148 0.003521196 0.000721389 -0.000690846 -0.001745927 -0.001651599 0.005789318 -0.002251945 -0.001136576 0.006953268 0.003020982 -0.000953487 -0.001398467 -0.005460481 0.000395612 -0.003077850 -0.003373875 0.003554716 0.002805837 -0.003150537 -0.004937320 -0.000171052 0.006154655 0.000363951 -0.000156403 -0.001594569 -0.003888381 0.001468951 0.003817172 0.001947524 0.000743188 -0.000237777 -0.001588620 -0.003962614 -0.001653977 0.001936707 0.003710273 0.004012229 -0.001697393 -0.000631704 -0.000664737 0.003531072 -0.001883961 0.035893977 0.006327978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.89553356009 -1033.89624731703 -0.000713756946 -1033.89623989700 0.000007420037 -1033.89625182369 -0.000011926692 -1033.89625285958 -0.000001035890 -1033.89639183848 -0.000138978903 -1033.89639244531 -0.000000606832 -1033.89639227054 0.000000174776 -1033.89639251781 -0.000000247278 -1033.89639252209 -0.000000004276 -1033.89639252299 -0.000000000894 -1033.89639252306 -0.000000000077 -1033.89639252310 -0.000000000033 -1033.89639252312 -0.000000000028 -1033.89639252 14 1.029546851800e+03 -4.822568946457e+03 1.560425198629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -88.024081 -18.807509 -14.043550 -10.017963 -9.961752 -9.941341 -9.936438 -9.914224 -9.913542 -9.898541 -9.898217 -9.895220 -9.894287 -9.890091 -9.888980 -9.888435 -7.626187 -5.650239 -5.641912 -5.637120 -0.991618 -0.878133 -0.778545 -0.712996 -0.706586 -0.705536 -0.675250 -0.647500 -0.621797 -0.617180 -0.593817 -0.578171 -0.547586 -0.517326 -0.486189 -0.471595 -0.442839 -0.440403 -0.428899 -0.407940 -0.399606 -0.383175 -0.382149 -0.371689 -0.366658 -0.363676 -0.360703 -0.354546 -0.347734 -0.346203 -0.338140 -0.331599 -0.323843 -0.316002 -0.312333 -0.308159 -0.306390 -0.297038 -0.283293 -0.241478 -0.210436 -0.206880 -0.183783 -0.171654 -0.041822 -0.031877 -0.024084 0.061166 0.074084 0.083606 0.084975 0.088113 0.096320 0.097980 0.098777 0.109509 0.112464 0.130977 0.142561 0.145899 0.146637 0.152220 0.156676 0.159644 0.163859 0.167779 0.168409 0.169547 0.178521 0.180255 0.184017 0.191749 0.194303 0.197674 0.204549 0.209912 0.232609 0.234687 0.243167 0.251103 0.255744 0.260028 0.262749 0.274099 0.278083 0.286562 0.293777 0.297324 0.307050 0.311275 0.315397 0.335669 0.341700 0.346876 0.355311 0.370703 0.376394 0.378162 0.384574 0.390686 0.397711 0.407945 0.412073 0.422732 0.430677 0.438396 0.439051 0.441948 0.452850 0.461699 0.471793 0.489752 0.492230 0.509251 0.527351 0.571315 0.591286 0.597040 0.622233 0.635684 0.644245 0.669218 0.682096 0.709429 0.726260 0.752857 0.753435 0.763629 0.784856 0.786828 0.859326 0.878510 0.888470 0.898740 0.904179 0.927018 0.940631 0.957224 0.970431 0.973960 0.989026 1.013589 1.039243 1.058786 1.063628 1.073486 1.080278 1.085578 1.087443 1.093760 1.095742 1.103968 1.127756 1.131561 1.140967 1.161698 1.168991 1.252808 1.281452 1.292347 1.304704 1.356419 1.394679 1.424575 1.479504 1.762023 5.171512 5.213005 5.233788 7.438219 22.305702 22.392860 22.496967 22.526840 22.543965 22.559312 22.617308 22.630765 22.641027 22.647056 22.692531 22.694044 22.796506 31.482701 41.548487 191.679171 121.096098 29.115422 22.046617 15.960330 15.956751 15.958915 15.958848 15.956498 15.956414 15.953514 15.953513 15.954265 15.957203 15.956075 15.957273 15.956031 18.391062 17.449334 17.463813 17.469038 2.492977 1.960883 1.530688 1.676459 1.502878 1.476854 1.674006 1.887154 1.461024 1.508870 1.617201 1.564554 1.652344 1.496189 1.574875 1.376448 1.137517 1.324655 1.304251 1.313185 1.173739 1.200718 1.489638 1.131745 1.479287 0.947961 1.244609 1.179407 1.343671 1.168763 1.218441 1.207030 1.330296 1.357249 1.322819 1.268227 1.285147 1.436761 1.641006 1.923758 1.212053 1.505206 1.824238 1.881625 1.901959 1.407079 1.747653 2.277842 2.253306 1.176839 1.127426 1.559747 1.220363 1.382937 1.224769 1.101907 1.214547 1.538362 1.077861 0.933016 1.229344 1.151641 1.372096 1.243112 1.186951 1.133866 1.053592 0.899800 1.059943 1.163568 1.187648 1.069032 1.346307 1.245122 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80.072426 105.842680 495.156438 1.029546851800D+03 PT3373S 2018-04-20T13:43:20.000+02:00 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 S 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 0.018521 -0.287453 -0.036097 -0.351838 -0.337840 -0.271675 0.442836 0.530886 0.533707 -0.665166 -0.661328 -0.498591 -0.531081 -0.663128 -0.827332 -0.828042 0.250997 0.209912 0.252931 0.206286 0.216365 0.243479 0.220974 0.211195 0.253521 0.220667 0.262228 0.259484 0.245084 0.226535 0.225146 0.238219 0.227270 0.224946 0.238381 0.00000 -9.94134 -9.93644 -9.91422 -9.91354 -9.89854 -9.89822 -9.89522 -9.89429 -9.89009 -9.88898 -9.88843 -7.62619 -5.65024 -5.64191 -5.63712 -0.99162 -0.87813 -0.77854 -0.71300 -0.70659 -0.70554 -0.67525 -0.64750 -0.62180 -0.61718 -0.59382 -0.57817 -0.54759 -0.51733 -0.48619 -0.47159 -0.44284 -0.44040 -0.42890 -0.40794 -0.39961 -0.38318 -0.38215 -0.37169 -0.36666 -0.36368 -0.36070 -0.35455 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0.06428 -0.19798 -0.27244 0.14924 -0.65650 -0.27195 0.08321 0.05580 0.07246 -0.25493 0.06390 -0.37796 -0.11301 0.04110 -0.03665 0.14179 -0.10888 0.28999 -0.19378 0.18823 -0.11537 -0.36859 0.17396 0.31587 -0.05926 -0.06900 0.20778 -0.64251 -0.66901 1.05546 -0.26902 -0.15835 0.44135 0.31490 -0.17498 0.54981 0.26103 -0.34272 1.27555 0.60331 0.06262 -0.91202 1.00007 -0.01830 -0.74802 -0.06093 -0.18614 -0.20379 -0.05316 0.44529 0.02269 0.18838 0.41732 -0.06569 -0.56749 0.36533 -0.16055 0.00109 0.08971 -0.01104 -0.04190 -0.01011 0.00116 -0.02158 -0.02945 -0.06527 0.00342 0.01255 -0.01009 0.03222 0.04749 -0.00488 -0.08260 0.00277 -0.08016 -0.00036 0.01034 0.01381 0.00131 -0.00428 -0.00577 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74103 1.22737 0.97739 1.00924 1.06564 0.85480 1.80784 1.79679 1.79148 0.21002 0.21238 0.21325 0.81205 0.66097 0.59437 0.89326 0.67624 0.45490 1.13228 0.85942 0.93860 0.90641 0.99150 1.23905 1.21574 0.20559 0.41889 0.40652 1.15921 0.83111 0.82501 0.67067 0.95569 1.10410 1.01220 0.03115 0.30930 0.13424 1.17433 0.81426 0.73705 0.62472 0.96819 0.85649 0.80495 0.18354 0.06837 0.11707 1.17434 0.81426 0.73670 0.62017 0.80683 0.89232 0.92921 0.09505 0.09964 0.18104 1.17463 0.81418 0.78648 0.47671 0.80094 0.80618 0.85739 0.16722 0.19505 0.15818 1.17446 0.81397 0.77627 0.28985 0.72701 0.96175 0.83664 -0.09000 -0.10480 0.15761 1.17443 0.81404 0.75995 0.36874 0.90667 0.90246 0.76050 -0.23443 -0.15086 0.19415 1.17443 0.81403 0.75980 0.37520 0.90973 0.89886 0.76080 -0.25571 -0.12811 0.18410 1.17425 0.81438 0.72724 0.67578 0.93165 0.85360 0.92241 0.23254 0.11168 0.21111 1.17425 0.81440 0.72692 0.67294 0.92687 0.86793 0.91307 0.22127 0.12858 0.19980 1.17433 0.81400 0.74857 0.56034 0.92309 0.91430 0.79616 0.10851 0.19676 0.24990 1.17433 0.81402 0.74693 0.57910 0.91691 0.92092 0.79781 0.12447 0.23094 0.24293 1.17438 0.81398 0.74843 0.57913 0.92723 0.90186 0.78854 0.26309 0.18000 0.25665 1.17420 0.81432 0.72334 0.73322 0.91092 0.89674 0.92351 0.21933 0.18785 0.22779 1.17419 0.81432 0.72335 0.73403 0.92142 0.88520 0.92493 0.23350 0.17177 0.23007 0.51169 0.23579 0.51575 0.27276 0.50738 0.23607 0.51634 0.27342 0.51023 0.27708 0.50894 0.24576 0.50882 0.27393 0.51057 0.28369 0.50698 0.24108 0.50879 0.27322 0.51211 0.22496 0.51222 0.23590 0.51677 0.24767 0.50896 0.26545 0.51123 0.26525 0.50710 0.25651 0.50909 0.26509 0.51133 0.26690 0.50670 0.25343 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 S 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 0.000987 -0.314007 -0.032680 -0.348968 -0.349552 -0.236965 0.457240 0.504351 0.506866 -0.654655 -0.646038 -0.485971 -0.548352 -0.633295 -0.811213 -0.812788 0.252520 0.211488 0.256547 0.210239 0.212696 0.245303 0.217256 0.205739 0.251940 0.217994 0.262930 0.251880 0.235559 0.225591 0.223518 0.236388 0.225816 0.221769 0.239868 0.00000 -4.70963407e-01 -5.33284621e-01 1.05854545e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1971 -1.3555 2.6906 3.2418 -82.0661 -98.8783 -110.4598 2.1860 -5.1325 3.8269 15.0687 -1.7436 -13.3251 2.1860 -5.1325 3.8269 25.5039 -28.1855 52.9577 31.4046 -9.8762 14.2118 10.5607 -13.6383 17.4988 6.0447 -4758.7304 -1468.4378 -619.7282 87.2249 4.2199 99.7226 88.6593 -15.2591 88.6118 -1075.7951 -983.5217 -347.7942 30.3261 -6.3601 41.2910 0 -1033.8963925 3.37E-9 8.167E-6 11.203182,-1.2963015,-9.9068805,1.6252633,-3.8159136,2.8452129 C01 [X(C13H19N1O1S1)] -0.4709634 -0.5332846 1.0585455 @ 0.000016315 0.000005937 0.000005013 0.000004950 -0.000018954 0.000012020 -0.000007187 -0.000000798 0.000009816 -0.000003134 -0.000002479 0.000013443 -0.000007376 0.000001763 0.000002853 0.000000653 0.000010381 -0.000018136 0.000006624 -0.000008632 -0.000007266 0.000029456 0.000013884 -0.000002182 -0.000013199 0.000010865 0.000007698 0.000011445 0.000002508 0.000005263 0.000002594 -0.000000332 0.000004670 0.000008374 0.000008195 -0.000008889 -0.000038644 0.000005007 -0.000003729 -0.000006610 -0.000028341 -0.000001264 -0.000005893 -0.000001211 -0.000009809 0.000002130 -0.000003701 -0.000007139 0.000001403 0.000004941 -0.000004643 0.000000314 -0.000000118 0.000001311 0.000000700 0.000002515 0.000009238 -0.000001883 0.000002089 0.000003796 -0.000004904 0.000002195 -0.000002685 -0.000003240 0.000001399 -0.000002002 -0.000004195 0.000002262 0.000002846 0.000002109 0.000003144 0.000005110 0.000000788 0.000007560 0.000001364 0.000002474 0.000002655 0.000003432 -0.000001523 -0.000001037 0.000000424 0.000003429 -0.000001782 -0.000003272 0.000003064 -0.000002009 -0.000004248 0.000000043 -0.000003118 0.000003123 0.000000444 0.000001027 -0.000008981 -0.000007638 -0.000006834 -0.000001363 0.000000718 -0.000003099 -0.000001223 0.000003471 -0.000005182 -0.000003130 0.000003931 -0.000000702 -0.000001458 218.21019999999993 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299033 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19189.inp" -scrdir="/scratch/" chk=000299033-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 000299033 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 32 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 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 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 (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| 0.000173 0.000040 0.153490 0.029303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.932136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.7005159777 206 472 206 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767633 0.000000 2.752352 2.271571 0.000000 4.132130 2.643914 1.488482 0.000000 3.130657 3.677315 1.483879 2.535639 0.000000 1.709803 1.415268 1.370070 2.509422 2.474510 0.000000 3.140530 1.430866 3.620773 4.047479 4.934713 2.481500 0.000000 5.074532 3.718932 5.936740 6.235717 7.229350 4.784729 2.436013 0.000000 4.515417 3.749965 5.717334 6.221274 6.884527 4.505905 2.433598 2.479571 0.000000 4.913071 3.263526 2.521832 1.543351 3.375787 3.354350 4.586570 6.403660 6.952613 0.000000 3.705802 4.508215 2.514741 3.379705 1.542373 3.321832 5.638271 8.035302 7.224649 4.561630 0.000000 3.402526 2.466328 4.321153 4.859193 5.502485 3.154838 1.406831 2.850299 1.415766 5.691803 5.860475 0.000000 4.104470 2.415170 4.601932 4.875874 5.921221 3.534062 1.405061 1.417398 2.846011 5.009906 6.825031 2.462245 0.000000 5.224387 4.210454 6.379086 6.784131 7.620972 5.152507 2.783785 1.417338 1.418702 7.232215 8.185012 2.439595 2.437241 0.000000 6.315343 4.961949 7.122774 7.329951 8.403289 6.035208 3.832706 1.519302 3.871166 7.232480 9.343844 4.369543 2.548758 2.556685 0.000000 5.368285 5.010437 6.743039 7.305714 7.783580 5.575283 3.829805 3.870655 1.519205 8.212308 7.861767 2.544895 4.365100 2.557565 5.112102 0.000000 4.338594 2.298969 2.115963 1.101031 3.390324 2.658845 3.534007 5.670224 5.548170 2.180741 3.999697 4.243105 4.399943 6.129059 6.812628 6.603649 0.000000 4.806184 3.647048 2.097327 1.105897 2.580472 3.325836 5.025332 7.274706 7.063296 2.191307 3.058373 5.681131 5.938886 7.737093 8.404951 8.025827 1.785410 0.000000 2.677235 3.926860 2.104541 3.386601 1.103581 2.588286 5.023694 7.170842 6.908186 3.993997 2.179052 5.602473 5.915838 7.579627 8.288392 7.814639 4.201094 3.620346 0.000000 4.124549 4.317510 2.098310 2.583728 1.106172 3.302439 5.671202 7.899886 7.773565 3.054604 2.193928 6.383175 6.531652 8.420600 8.978007 8.748081 3.623138 2.408189 1.793412 0.000000 5.102556 3.995820 2.788717 2.201794 3.169651 3.758497 5.339766 7.155973 7.737944 1.105162 4.477237 6.453476 5.745532 8.018222 7.937265 8.993578 3.107124 2.563547 3.667788 2.565592 0.000000 4.682155 2.821085 2.807628 2.184918 3.868251 3.193344 3.969536 5.524845 6.378099 1.102806 5.162661 5.224447 4.146328 6.479991 6.240603 7.739348 2.513604 3.103426 4.264737 3.743195 1.791977 0.000000 5.943684 4.030946 3.470354 2.186299 4.296562 4.320707 5.272760 6.951132 7.560673 1.105466 5.324077 6.350026 5.615627 7.797159 7.702486 8.808489 2.529527 2.522240 5.016141 3.864671 1.789340 1.791167 0.000000 4.463238 4.696700 2.788939 3.181249 2.202877 3.752620 5.871198 8.305248 7.433300 4.484977 1.105430 6.056495 7.090392 8.430294 9.636316 8.035996 3.678223 2.576827 3.108061 2.568123 4.533755 5.224303 5.054367 0.000000 3.173611 4.352510 2.792704 3.866578 2.179926 3.147822 5.265995 7.626788 6.556421 5.157495 1.103192 5.261033 6.534831 7.613328 9.001907 7.052351 4.268462 3.744084 2.500546 3.102408 5.210932 5.594979 5.972504 1.796119 0.000000 4.424948 5.533445 3.462799 4.302176 2.183966 4.276719 6.655935 9.019987 8.216054 5.324487 1.105222 6.875692 7.808657 9.176678 10.302654 8.807844 5.022327 3.872192 2.527956 2.525081 5.047024 5.975687 6.071253 1.790002 1.790568 0.000000 3.212846 2.702607 4.052534 4.674033 5.089755 3.024778 2.172029 3.944505 2.188844 5.756668 5.180698 1.094416 3.445913 3.441158 5.463723 2.766530 4.088807 5.331608 5.268934 6.037097 6.478967 5.488660 6.425743 5.327740 4.485457 6.184757 0.000000 4.422772 2.610186 4.554523 4.692989 5.849965 3.681588 2.164597 2.195096 3.940708 4.493188 6.946838 3.442595 1.095107 3.442455 2.779367 5.459750 4.359217 5.793641 5.833460 6.300934 5.163705 3.501461 5.069693 7.223173 6.816571 7.889015 4.331176 0.000000 6.199152 5.307260 7.471531 7.871700 8.696803 6.232656 3.881066 2.173320 2.174210 8.299923 9.226447 3.431178 3.430025 1.097283 2.754639 2.755065 7.190388 8.817985 8.626309 9.509963 9.091573 7.522746 8.834971 9.473546 8.610194 10.207874 4.347733 4.351865 0.000000 6.793995 5.077683 7.196257 7.194938 8.530368 6.260597 4.151911 2.182422 4.577373 6.922314 9.548882 4.890377 2.800153 3.359924 1.105378 5.882292 6.663308 8.265575 8.502760 8.989698 7.657558 5.905621 7.261852 9.765085 9.321334 10.523445 5.962953 2.701036 3.634313 0.000000 7.130826 5.849130 8.060003 8.266416 9.350797 6.933014 4.610765 2.179656 4.084900 8.245258 10.207050 4.881755 3.460933 2.670162 1.103591 5.081408 7.674404 9.319917 9.243309 9.971255 8.988162 7.277643 8.679881 10.476596 9.795469 11.180934 5.960210 3.836951 2.413368 1.786751 0.000000 6.264896 5.280912 7.290875 7.635835 8.460444 6.177960 4.242233 2.177410 4.455916 7.444204 9.486489 4.871977 2.950634 3.210277 1.106954 5.689958 7.261853 8.732441 8.210523 9.020835 8.020022 6.411110 8.005797 9.890903 9.154824 10.378145 5.942981 2.986739 3.397682 1.780033 1.783049 0.000000 5.656299 5.137254 6.710874 7.162268 7.740591 5.687940 4.148095 4.578474 2.181971 8.199792 7.652867 2.792189 4.887292 3.362280 5.884046 1.105322 6.388282 7.768060 7.906342 8.693144 9.025671 7.850601 8.720910 7.693776 6.845877 8.614050 2.681763 5.958914 3.636837 6.531538 5.885856 6.555257 0.000000 6.359723 5.888428 7.746773 8.246227 8.831861 6.561103 4.609271 4.085890 2.180608 9.068431 8.954305 3.457953 4.879753 2.672533 5.083094 1.103602 7.500251 8.999620 8.847073 9.777380 9.880943 8.526323 9.619416 9.117581 8.154015 9.905749 3.824359 5.960457 2.415674 5.884932 4.814332 5.703371 1.786982 0.000000 5.102360 5.332817 6.845115 7.606481 7.719881 5.637095 4.236287 4.451528 2.175294 8.568398 7.719128 2.946970 4.862280 3.207865 5.686318 1.106820 7.026614 8.295214 7.634673 8.745677 9.251788 8.126208 9.264086 8.006988 6.818720 8.581455 2.975365 5.933187 3.395205 6.550632 5.697949 6.089417 1.779649 1.784060 0.000000 C13H19NOS 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 0 218.21019999999993 AuxInfo=1/0/N:10,11,15,16,4,5,14,13,12,8,9,7,6,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35S1ONCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;;;s4;s5;s7s9;s7s8;s8s9;s8;s9;s4;s4;s5;s5;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7696250 0.2512498 0.2162703 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= 9591 NPrTT= 47363 LenC2= 8563 LenP2D= 27074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.18D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1033.57574343195 -1033.65543024787 -0.079686815920 -1033.84557434512 -0.190144097257 -1033.85001453053 -0.004440185411 -1033.89265470169 -0.042640171155 -1033.89583417188 -0.003179470189 -1033.89613006814 -0.000295896268 -1033.89616857508 -0.000038506934 -1033.89618064018 -0.000012065097 -1033.89639423072 -0.000213590540 -1033.89639424194 -0.000000011222 -1033.89639456238 -0.000000320438 -1033.89639473420 -0.000000171823 -1033.89639477682 -0.000000042617 -1033.89639477968 -0.000000002864 -1033.89639477983 -0.000000000151 -1033.89639477984 -0.000000000014 -1033.89639477984 0.000000000001 -1033.89639478 18 1.029546950866e+03 -4.822569194419e+03 1.560425332796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748261. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 3.25D+02 8.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.06D+02 1.82D+00. 105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 3.19D-01 5.52D-02. 105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 8.35D-05 8.71D-04. 59 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.61D-09 1.10D-05. 3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 3.41D-13 6.36D-08. 3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 2.91D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 485 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.644 -2.384 171.951 8.193 1.077 123.772 348.945 -19.305 319.220 28.181 -15.663 230.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2139.700S 2018-04-20T13:52:25.000+02:00 -88.02409 -18.80750 -14.04354 -10.01796 -9.96174 -9.94134 -9.93644 -9.91422 -9.91353 -9.89853 -9.89821 -9.89521 -9.89429 -9.89009 -9.88898 -9.88844 -7.62620 -5.65025 -5.64192 -5.63713 -0.99161 -0.87813 -0.77854 -0.71299 -0.70658 -0.70554 -0.67525 -0.64750 -0.62179 -0.61718 -0.59382 -0.57817 -0.54758 -0.51732 -0.48619 -0.47159 -0.44284 -0.44040 -0.42890 -0.40793 -0.39961 -0.38318 -0.38215 -0.37169 -0.36666 -0.36368 -0.36070 -0.35455 -0.34773 -0.34620 -0.33814 -0.33160 -0.32384 -0.31600 -0.31233 -0.30816 -0.30639 -0.29704 -0.28329 -0.24148 -0.21043 -0.20688 -0.18378 -0.17167 -0.04182 -0.03187 -0.02408 0.06117 0.07408 0.08362 0.08497 0.08811 0.09632 0.09798 0.09879 0.10955 0.11248 0.13098 0.14256 0.14589 0.14664 0.15222 0.15667 0.15964 0.16385 0.16777 0.16841 0.16955 0.17852 0.18025 0.18401 0.19174 0.19429 0.19767 0.20455 0.20991 0.23261 0.23470 0.24318 0.25111 0.25574 0.26004 0.26275 0.27412 0.27808 0.28656 0.29376 0.29732 0.30705 0.31129 0.31542 0.33564 0.34171 0.34688 0.35530 0.37071 0.37640 0.37815 0.38458 0.39069 0.39776 0.40795 0.41211 0.42275 0.43068 0.43841 0.43907 0.44195 0.45286 0.46172 0.47182 0.48975 0.49223 0.50930 0.52734 0.57132 0.59131 0.59705 0.62223 0.63569 0.64426 0.66922 0.68208 0.70939 0.72630 0.75286 0.75342 0.76361 0.78487 0.78683 0.85932 0.87850 0.88847 0.89873 0.90418 0.92703 0.94062 0.95723 0.97043 0.97395 0.98904 1.01359 1.03922 1.05881 1.06362 1.07349 1.08028 1.08558 1.08743 1.09377 1.09574 1.10397 1.12775 1.13156 1.14095 1.16171 1.16898 1.25281 1.28146 1.29236 1.30471 1.35644 1.39469 1.42459 1.47952 1.76203 5.17150 5.21302 5.23378 7.43822 22.30571 22.39286 22.49697 22.52684 22.54397 22.55932 22.61731 22.63077 22.64103 22.64706 22.69254 22.69405 22.79651 31.48271 41.54849 191.67916 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 S 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 0.000942 -0.314013 -0.032711 -0.348912 -0.349483 -0.236884 0.457301 0.504346 0.507038 -0.654733 -0.646059 -0.485990 -0.548496 -0.633368 -0.811224 -0.812831 0.252520 0.211464 0.256542 0.210194 0.212701 0.245331 0.217266 0.205744 0.251957 0.218008 0.262896 0.251911 0.235561 0.225592 0.223523 0.236387 0.225825 0.221775 0.239881 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 S O N C C C C C C C C C C C C C 0.000942 -0.314013 -0.032711 0.115072 0.117253 -0.236884 0.457301 0.504346 0.507038 0.020566 0.029650 -0.223094 -0.296585 -0.397807 -0.125723 -0.125350 0.00000 -4.56600164e-01 7.31213109e-01 -9.39978379e-01 2.21643954e+02 -2.38436935e+00 1.71950587e+02 8.19310818e+00 1.07665635e+00 1.23772083e+02 -23.6094 -8.4371 -1.6369 -0.0022 -0.0018 0.0008 3.0510 13.2185 19.9136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.9067 10.6286 19.5669 29.0878 52.4822 66.4720 77.0495 85.9515 127.8442 181.8892 196.5714 213.3881 216.7398 230.2030 237.6202 274.2172 286.4895 302.2745 339.6082 398.1665 453.3617 478.4863 501.4988 514.6779 519.9948 527.5489 543.2138 602.7822 645.6109 664.2479 696.1500 774.9029 779.6078 857.4954 866.3174 876.8467 903.6608 921.9110 950.6716 953.2620 988.5981 1009.0643 1015.6103 1025.6190 1046.0677 1050.2698 1069.1714 1074.5554 1080.7276 1098.4166 1134.1486 1154.7913 1174.8246 1216.5362 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