Gaussian 09 GINC-KIMIK2022 CBGUSER 000291468 EM64L-G09RevD.01 9-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 260.22699999999986 0 1 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27372.inp" -scrdir="/scratch/" chk=000291468.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 000291468 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 4 9 6 20 8 11 7 8 10 12 13 14 15 11 21 16 22 23 24 25 26 27 17 28 18 29 30 31 32 19 33 19 34 35 1.4519 1.4461 1.7343 1.7318 1.442 1.0308 1.3601 1.3644 1.4159 1.4225 1.401 1.4881 1.4922 1.3988 1.3979 1.4057 1.0864 1.4932 1.0955 1.0993 1.1112 1.1081 1.0961 1.1037 1.3975 1.0971 1.3985 1.0944 1.0994 1.0984 1.103 1.3997 1.0892 1.3991 1.0891 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 8 4 4 7 6 6 10 5 5 6 1 1 14 7 7 11 5 5 10 7 7 7 22 22 23 8 8 8 25 25 26 9 9 17 9 9 18 11 11 11 30 30 31 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 6 20 20 11 7 8 8 10 12 12 6 13 13 14 15 15 11 21 21 10 16 16 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 120.2338 107.3559 108.5447 107.9775 110.1233 100.8233 115.8764 116.6792 110.7421 118.9033 119.5018 121.4977 118.9761 118.2199 121.3174 120.4502 121.9137 116.5288 121.5546 119.6682 120.1138 120.2079 119.914 120.1485 119.9366 122.0446 116.7956 121.159 113.3108 111.6029 109.5951 108.0185 107.3959 106.6164 111.1536 112.1542 111.5194 108.4344 106.4469 106.8577 119.9493 120.0629 119.9865 119.9215 120.3151 119.7628 111.0994 111.4058 111.8492 107.8792 107.0598 107.3232 119.8396 120.0308 120.1291 119.8542 120.0227 120.1226 120.2252 119.881 119.8937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 20 20 11 11 8 8 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 10 10 10 5 5 5 6 6 6 1 1 15 15 1 1 14 14 7 7 21 21 5 5 5 10 10 10 9 9 28 28 9 9 29 29 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 8 8 11 11 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 6 20 6 20 14 15 14 15 14 15 7 8 7 8 6 13 10 16 10 12 10 12 5 13 5 13 11 21 11 21 22 23 24 22 23 24 25 26 27 25 26 27 17 28 17 28 18 29 18 29 5 16 5 16 30 31 32 30 31 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -78.0383 55.14 52.9602 -173.8615 168.4459 -58.3758 -2.6925 176.1557 -136.2082 42.6401 109.9187 -71.2331 -89.4936 92.3211 134.6734 -43.5119 1.2709 -178.1134 0.1425 179.8254 -176.8268 4.4538 1.4045 -177.3149 176.1322 -4.5143 -2.0624 177.2911 -0.0744 -179.7078 178.6565 -0.9769 -172.0702 -49.8691 67.9992 9.2388 131.4399 -110.6918 125.5954 -112.8278 6.9817 -53.7913 67.7856 -172.405 179.3851 -0.2026 0.538 -179.0497 -179.4309 0.2925 -0.5889 179.1344 -0.74 179.5908 178.8942 -0.775 -117.6923 121.9954 1.8788 61.9936 -58.3187 -178.4353 -0.195 -179.9181 179.3931 -0.33 0.297 -179.9747 -179.4279 0.3004 -0.0955 -179.9284 179.6273 -0.2056 0.0445 179.8774 -179.6836 0.1493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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= 11325 NPrTT= 57062 LenC2= 9996 LenP2D= 31661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00507 0.00796 0.00866 0.00964 0.01424 0.01544 0.01601 0.01758 0.01801 0.01870 0.02003 0.02046 0.02097 0.02101 0.02105 0.02108 0.02110 0.02113 0.02117 0.02147 0.02210 0.02330 0.04024 0.05863 0.07148 0.07290 0.07294 0.07406 0.07540 0.07600 0.09045 0.10772 0.12302 0.12666 0.15311 0.15706 0.15955 0.15989 0.15998 0.15999 0.16000 0.16001 0.16003 0.16005 0.16016 0.16020 0.16024 0.16147 0.16185 0.16605 0.20524 0.21976 0.22015 0.22959 0.23601 0.23814 0.24867 0.25008 0.25024 0.25097 0.25340 0.26094 0.26355 0.32277 0.32777 0.33098 0.33150 0.33296 0.33360 0.33630 0.33740 0.33797 0.33827 0.33938 0.34006 0.34168 0.34248 0.34430 0.34711 0.34912 0.34932 0.35251 0.40396 0.41623 0.41882 0.42052 0.42678 0.43866 0.44570 0.44903 0.45752 0.45850 0.45911 0.49586 0.50649 0.51543 0.53316 0.91317 RFO step: Lambda=-1.00605317D-07. 1 2 0.00082589 0.00000054 0.00000045 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D75 D76 D77 D78 3.09816 3.08096 3.89769 3.56772 2.67791 1.96740 2.57384 2.59533 2.70982 2.72041 2.66571 2.85285 2.86461 2.65369 2.65354 2.67897 2.07065 2.85899 2.08466 2.08587 2.09166 2.09074 2.09492 2.07858 2.67283 2.06890 2.67178 2.06812 2.09087 2.09045 2.07969 2.67367 2.06903 2.67453 2.06907 2.06987 2.12263 1.90612 1.86780 1.86855 1.89233 1.77568 1.97149 1.69386 1.94124 2.07637 2.07616 2.12625 2.07945 2.04535 2.11836 2.11947 2.13098 2.03561 2.11659 2.05035 2.06888 2.16370 2.10826 2.08993 2.08498 2.12553 2.03632 2.12127 1.94236 1.93164 1.91188 1.91314 1.88907 1.87399 1.94843 1.95916 1.89328 1.87886 1.90049 1.88182 2.05221 2.10152 2.12905 2.05181 2.10711 2.12388 1.93990 1.94290 1.91301 1.86906 1.89653 1.90119 2.09707 2.08771 2.09839 2.09777 2.08734 2.09806 2.10374 2.08976 2.08964 -1.76789 0.26807 0.56117 2.59712 2.54500 -1.70223 -0.34268 2.77545 -2.66098 0.45715 1.65616 -1.50890 -1.52127 1.67622 2.87851 -0.20719 0.02503 -3.11705 -0.01144 3.11780 -3.06232 0.08125 0.02489 -3.11472 3.05325 -0.08784 -0.03234 3.10976 -0.01235 3.13381 3.12726 -0.00976 -2.74006 -0.60816 1.45486 0.40360 2.53550 -1.68467 2.16606 -2.00563 0.07192 -0.97601 1.13548 -3.07015 3.12606 0.01453 0.00933 -3.10221 -3.12447 -0.01228 -0.00798 3.10421 0.00547 -3.12317 -3.14068 0.01387 -2.04766 2.15356 0.04908 1.08161 -1.00036 -3.10484 -0.00059 -3.13655 3.11043 -0.02552 -0.00210 3.13546 -3.11399 0.02357 -0.00902 -3.13988 3.12690 -0.00396 0.01041 3.14128 -3.12712 0.00374 0.00011 -0.00002 -0.00003 0.00001 -0.00013 -0.00003 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00000 0.00006 0.00003 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 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 0.00000 0.00021 -0.00008 0.00013 -0.00060 -0.00022 -0.00005 0.00004 -0.00005 0.00004 0.00006 -0.00006 0.00003 0.00003 0.00003 0.00008 0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00030 -0.00016 0.00019 0.00024 0.00012 0.00033 -0.00033 0.00011 -0.00001 0.00019 -0.00010 -0.00009 0.00006 -0.00011 0.00005 0.00005 -0.00007 0.00002 0.00003 0.00013 -0.00016 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 -0.00006 -0.00003 0.00004 0.00009 0.00009 -0.00007 -0.00001 0.00010 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00004 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00011 -0.00005 -0.00026 -0.00020 0.00012 0.00018 0.00051 0.00049 0.00051 0.00049 0.00016 0.00014 -0.00019 -0.00010 -0.00003 0.00005 -0.00015 0.00010 0.00006 -0.00013 0.00016 0.00025 0.00008 0.00016 0.00000 -0.00026 0.00008 -0.00018 -0.00017 -0.00002 -0.00025 -0.00010 -0.00129 -0.00127 -0.00127 -0.00121 -0.00118 -0.00119 -0.00030 -0.00036 -0.00031 -0.00006 -0.00012 -0.00007 -0.00006 -0.00005 -0.00004 -0.00003 0.00006 0.00004 0.00004 0.00002 0.00011 0.00030 -0.00004 0.00016 0.00029 0.00031 0.00030 0.00010 0.00013 0.00011 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00003 -0.00010 0.00003 -0.00018 -0.00002 -0.00002 0.00001 0.00006 0.00000 -0.00004 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00037 -0.00008 0.00019 -0.00007 0.00020 0.00004 -0.00011 -0.00006 0.00001 0.00005 -0.00001 -0.00003 0.00003 -0.00007 0.00004 -0.00001 0.00009 -0.00008 -0.00006 0.00002 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00010 -0.00006 -0.00007 0.00003 0.00002 -0.00004 -0.00009 0.00008 0.00009 -0.00007 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00004 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 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-0.00005 0.00064 0.00065 0.00058 0.00071 0.00072 0.00065 -0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00003 -0.00010 -0.00008 0.00005 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 3.09855 3.08090 3.89772 3.56715 2.67751 1.96733 2.57386 2.59530 2.70993 2.72047 2.66561 2.85282 2.86462 2.65371 2.65358 2.67901 2.07063 2.85901 2.08463 2.08589 2.09168 2.09074 2.09491 2.07857 2.67280 2.06890 2.67173 2.06813 2.09085 2.09043 2.07968 2.67364 2.06902 2.67453 2.06906 2.06986 2.12271 1.90545 1.86757 1.86893 1.89250 1.77600 1.97186 1.69342 1.94129 2.07637 2.07639 2.12615 2.07932 2.04545 2.11818 2.11956 2.13102 2.03564 2.11653 2.05031 2.06903 2.16358 2.10824 2.08998 2.08496 2.12555 2.03634 2.12123 1.94247 1.93163 1.91183 1.91316 1.88906 1.87392 1.94834 1.95921 1.89332 1.87876 1.90052 1.88190 2.05227 2.10144 2.12907 2.05188 2.10708 2.12384 1.93982 1.94290 1.91302 1.86909 1.89652 1.90123 2.09708 2.08768 2.09841 2.09777 2.08736 2.09805 2.10372 2.08978 2.08964 -1.76872 0.26719 0.56024 2.59615 2.54454 -1.70274 -0.34240 2.77573 -2.66077 0.45736 1.65574 -1.50931 -1.52116 1.67623 2.87892 -0.20687 0.02523 -3.11723 -0.01144 3.11787 -3.06206 0.08164 0.02525 -3.11423 3.05297 -0.08771 -0.03272 3.10977 -0.01253 3.13361 3.12696 -0.01009 -2.74226 -0.61026 1.45263 0.40153 2.53353 -1.68677 2.16609 -2.00575 0.07195 -0.97636 1.13498 -3.07050 3.12615 0.01454 0.00941 -3.10220 -3.12452 -0.01223 -0.00803 3.10426 0.00546 -3.12325 -3.14066 0.01381 -2.04702 2.15421 0.04966 1.08232 -0.99964 -3.10419 -0.00067 -3.13663 3.11043 -0.02553 -0.00209 3.13549 -3.11409 0.02350 -0.00897 -3.13984 3.12695 -0.00392 0.01041 3.14128 -3.12715 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000017 0.003921 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949146e-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 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 2 3 4 9 6 20 8 11 7 8 10 12 13 14 15 11 21 16 22 23 24 25 26 27 17 28 18 29 30 31 32 19 33 19 34 35 1.6395 1.6304 2.0626 1.888 1.4171 1.0411 1.362 1.3734 1.434 1.4396 1.4106 1.5097 1.5159 1.4043 1.4042 1.4177 1.0957 1.5129 1.1032 1.1038 1.1069 1.1064 1.1086 1.0999 1.4144 1.0948 1.4138 1.0944 1.1064 1.1062 1.1005 1.4148 1.0949 1.4153 1.0949 1.0953 -DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 6 8 4 4 7 6 6 10 5 5 6 1 1 14 7 7 11 5 5 10 7 7 7 22 22 23 8 8 8 25 25 26 9 9 17 9 9 18 11 11 11 30 30 31 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 6 20 20 11 7 8 8 10 12 12 6 13 13 14 15 15 11 21 21 10 16 16 22 23 24 23 24 24 25 26 27 26 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 19 34 34 18 35 35 121.6177 109.2124 107.0172 107.0599 108.4225 101.7387 112.9582 97.0512 111.2249 118.9675 118.955 121.8253 119.1435 117.1902 121.3731 121.4366 122.0963 116.6321 121.2715 117.4763 118.5378 123.971 120.7946 119.7444 119.4604 121.7842 116.6723 121.5396 111.2889 110.6747 109.5427 109.6148 108.2356 107.3719 111.6366 112.2517 108.4771 107.6506 108.8902 107.8204 117.583 120.408 121.9857 117.5598 120.7285 121.6895 111.148 111.3198 109.6073 107.0892 108.663 108.9299 120.1531 119.617 120.229 120.1934 119.596 120.2102 120.5354 119.7342 119.7275 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 20 20 11 11 8 8 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 10 10 10 5 5 5 6 6 6 1 1 15 15 1 1 14 14 7 7 21 21 5 5 5 10 10 10 9 9 28 28 9 9 29 29 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 8 8 11 11 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 6 20 6 20 14 15 14 15 14 15 7 8 7 8 6 13 10 16 10 12 10 12 5 13 5 13 11 21 11 21 22 23 24 22 23 24 25 26 27 25 26 27 17 28 17 28 18 29 18 29 5 16 5 16 30 31 32 30 31 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -101.2927 15.359 32.1525 148.8042 145.8179 -97.5303 -19.6339 159.0217 -152.463 26.1926 94.8909 -86.4535 -87.1626 96.04 164.9265 -11.8709 1.4339 -178.5937 -0.6554 178.6366 -175.4582 4.6554 1.4263 -178.46 174.9385 -5.0327 -1.853 178.1758 -0.7076 179.5543 179.1787 -0.5594 -156.9939 -34.8449 83.3571 23.1246 145.2736 -96.5245 124.1059 -114.9143 4.1209 -55.9214 65.0584 -175.9064 179.1102 0.8326 0.5343 -177.7433 -179.019 -0.7038 -0.4572 177.858 0.3133 -178.9443 -179.9479 0.7945 -117.3222 123.3899 2.8121 61.9717 -57.3163 -177.8941 -0.0339 -179.7111 178.2148 -1.4625 -0.1204 179.6488 -178.4184 1.3507 -0.5168 -179.902 179.1585 -0.2268 0.5967 179.9819 -179.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22699999999986 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451851 0.000000 1.446131 2.512679 0.000000 1.734253 2.572489 2.578189 0.000000 4.777638 4.771542 5.043453 3.749319 0.000000 2.696266 3.267994 3.053037 1.442002 2.432849 0.000000 3.508110 4.353131 3.296594 2.468782 2.828958 1.415861 0.000000 3.565811 3.575827 4.084589 2.499241 1.360073 1.422482 2.445301 0.000000 1.731806 2.589663 2.610306 2.671093 6.269303 4.016300 4.756715 4.979820 0.000000 4.744707 5.380598 4.438718 3.737436 2.423419 2.417323 1.401011 2.767638 6.114327 0.000000 5.248044 5.533870 5.178120 4.212540 1.364430 2.771688 2.429633 2.346345 6.737589 1.405703 0.000000 3.632023 4.830761 3.087505 2.901162 4.316674 2.531671 1.488092 3.822402 4.511400 2.508065 3.796481 0.000000 3.749671 3.250888 4.650002 2.958721 2.426841 2.543989 3.826973 1.492238 4.988178 4.258613 3.689441 5.074076 0.000000 2.711822 2.891067 3.773616 3.653933 7.070824 5.014763 5.954565 5.731523 1.398817 7.272578 7.730634 5.860288 5.381058 0.000000 2.717088 3.880586 3.078842 3.263372 6.952435 4.546683 4.953150 5.737069 1.397917 6.348435 7.201676 4.305927 5.996037 2.424576 0.000000 6.697424 6.902399 6.538598 5.704755 2.434833 4.264403 3.806321 3.692038 8.220067 2.525458 1.493241 5.033261 4.855926 9.204533 8.671036 0.000000 4.012360 4.286400 4.936076 4.801673 8.348350 6.219691 7.083958 6.999215 2.421070 8.444147 8.976765 6.820376 6.637966 1.397510 2.799871 10.463264 0.000000 4.016545 5.008540 4.428100 4.511591 8.248670 5.848918 6.265481 7.004134 2.420839 7.662471 8.525594 5.541477 7.146257 2.799353 1.398534 9.997304 2.426554 0.000000 4.524030 5.168801 5.198660 5.150825 8.870066 6.571435 7.214387 7.553728 2.792296 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11.123957 10.604691 11.448594 6.413631 3.825709 6.094328 6.710227 6.443311 5.535241 5.453887 4.380099 9.784473 8.710134 1.792950 1.795760 0.000000 5.000141 5.046793 6.187812 5.820779 9.494641 7.212369 7.888483 8.166421 3.407977 9.290842 9.991230 7.361232 7.958411 2.174840 3.940075 11.500866 1.094882 3.449213 2.181824 5.698127 9.953418 8.227025 6.516190 7.161998 7.370158 7.634761 8.986079 2.535640 5.033842 11.882949 11.978891 11.943081 0.000000 5.014555 6.200751 5.143753 5.725034 9.058077 6.666068 6.499803 8.042498 3.407143 7.765779 8.936256 5.280121 8.623234 3.939279 2.174132 10.293596 3.449032 1.094902 2.182050 6.340920 7.973868 5.737100 4.636352 4.833850 8.260804 8.621078 9.693415 5.033260 2.529688 10.427095 10.585896 11.075207 4.352953 0.000000 5.758499 6.419272 6.463232 6.517871 10.205726 7.766675 8.005886 8.997872 3.870728 9.386449 10.376898 7.045304 9.194234 3.442107 3.442250 11.838047 2.176875 2.177214 1.095330 6.772451 9.800578 7.672320 6.200637 6.752986 8.726343 8.974760 10.280891 4.363250 4.360177 12.113075 12.185912 12.478187 2.509338 2.509383 0.000000 0.7749180 0.1836005 0.1629108 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= 221 221 221 221 222 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 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= 11325 NPrTT= 57062 LenC2= 9906 LenP2D= 31131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1199.11113845670 -1199.08742306530 0.023715391392 -1199.52978134463 -0.442358279324 -1199.62854457558 -0.098763230949 -1199.73629252300 -0.107747947422 -1199.74238280284 -0.006090279842 -1199.74353474502 -0.001151942183 -1199.74378200676 -0.000247261739 -1199.74379318893 -0.000011182166 -1199.74379552383 -0.000002334901 -1199.74377995587 0.000015567955 -1199.74378033921 -0.000000383333 -1199.74378020663 0.000000132578 -1199.74378045288 -0.000000246251 -1199.74378046457 -0.000000011695 -1199.74378046570 -0.000000001125 -1199.74378046579 -0.000000000087 -1199.74378046580 -0.000000000010 -1199.74378046582 -0.000000000022 -1199.74378047 19 1.196613054225e+03 -5.991620899002e+03 2.005968703684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62605141e+00 1.00286816e+00 -1.36406367e+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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033293107 0.032128709 -0.111193260 0.018522628 -0.180352375 0.027224575 0.040699145 0.112661510 0.137782236 0.033534435 0.018530059 -0.036035456 0.004255602 -0.001854562 -0.000351910 0.005235474 0.003499160 0.000161638 -0.001193032 0.002618024 0.000730772 0.000849490 0.002499778 0.000902917 -0.054937278 0.009113814 -0.020466093 0.002033479 -0.002327201 0.000193231 0.000076538 -0.004700337 -0.002384033 -0.012818744 0.007867132 0.008539027 -0.003160578 -0.018002800 0.004562739 0.007307978 -0.017558918 0.001276911 0.009047538 0.013769162 0.003160276 0.012976258 -0.004323988 0.000355912 -0.005725585 -0.004359558 -0.001345815 -0.001118900 0.007348240 0.000222528 -0.011060068 0.000567742 -0.004277914 -0.009912341 -0.003026513 0.005870604 0.002301136 0.005191957 0.001562858 0.005307454 0.002796658 -0.000331653 -0.003110864 -0.000676214 -0.003199583 0.001286745 0.001172488 -0.003464236 -0.001224766 0.002578463 -0.003062040 -0.004997372 -0.000349131 -0.007167444 0.002409002 0.005391931 -0.000485463 0.001353318 0.001413524 0.000480252 0.001192232 0.000033738 0.000579619 0.001546425 0.002859545 0.004061123 0.001861815 0.005049393 -0.001473531 -0.003972380 -0.000605178 -0.000529017 -0.001765347 -0.003083439 -0.000575523 -0.000661922 0.003644816 -0.000299281 -0.002844412 0.000484373 -0.001024966 0.180352375 0.029290062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.82204936668 -1199.82206915600 -0.000019789317 -1199.82205447213 0.000014683862 -1199.82206950450 -0.000015032365 -1199.82207030559 -0.000000801095 -1199.82207032000 -0.000000014402 -1199.82207033619 -0.000000016192 -1199.82207033743 -0.000000001244 -1199.82207033749 -0.000000000055 -1199.82207033748 0.000000000010 -1199.82207034 10 1.194796690795e+03 -5.874669434601e+03 1.949095855843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.284046 -18.771441 -18.769737 -14.038543 -13.995924 -9.967187 -9.954943 -9.951985 -9.951847 -9.942279 -9.941598 -9.938233 -9.937616 -9.937456 -9.936756 -9.912447 -9.895052 -9.893977 -9.891991 -7.876152 -5.896447 -5.894251 -5.892604 -0.967472 -0.880604 -0.875371 -0.837152 -0.812098 -0.744638 -0.723088 -0.712926 -0.708656 -0.659976 -0.641766 -0.637173 -0.612619 -0.579142 -0.555206 -0.545664 -0.525964 -0.497222 -0.484360 -0.457678 -0.446275 -0.437488 -0.428556 -0.417431 -0.408827 -0.406258 -0.395424 -0.392350 -0.382622 -0.374322 -0.372752 -0.364602 -0.359952 -0.356236 -0.346889 -0.335563 -0.334746 -0.329121 -0.320788 -0.317739 -0.279314 -0.272496 -0.260168 -0.257849 -0.249592 -0.246175 -0.243037 -0.240917 -0.210589 -0.197476 -0.126816 -0.082391 -0.067897 -0.054874 -0.043063 -0.022567 -0.005422 0.009504 0.054813 0.071246 0.075650 0.085253 0.099393 0.104531 0.106856 0.112101 0.117347 0.121285 0.135909 0.139660 0.141157 0.148856 0.159122 0.163194 0.165597 0.179125 0.181305 0.186454 0.192496 0.200932 0.204016 0.209534 0.228631 0.232984 0.236780 0.247082 0.248963 0.252668 0.261319 0.262862 0.267161 0.273612 0.289167 0.297937 0.302213 0.307844 0.312952 0.326772 0.333379 0.334822 0.346448 0.350151 0.353564 0.361655 0.365221 0.370396 0.376954 0.381844 0.384537 0.389973 0.390720 0.401092 0.404866 0.413772 0.424721 0.434186 0.438186 0.444413 0.448101 0.452548 0.455878 0.479663 0.494970 0.500048 0.530931 0.541587 0.555436 0.572367 0.577811 0.590356 0.591577 0.596041 0.621986 0.631345 0.641717 0.649121 0.664647 0.679780 0.687271 0.690705 0.721709 0.749748 0.758110 0.759866 0.784007 0.802167 0.817808 0.827791 0.842793 0.856264 0.861830 0.879622 0.902255 0.923313 0.931005 0.946539 0.957000 0.971043 0.976947 0.991249 1.003603 1.022386 1.048789 1.062413 1.079981 1.100828 1.109078 1.125663 1.134818 1.140760 1.170023 1.182317 1.190557 1.225980 1.259060 1.288503 1.305694 1.321390 1.332800 1.406806 1.426387 1.437502 1.465809 1.571384 5.083235 5.108756 5.160821 7.382203 22.254144 22.325939 22.505410 22.515306 22.525802 22.582691 22.607756 22.627766 22.636734 22.643091 22.648070 22.679094 22.746060 22.753812 31.512259 31.540182 41.415421 41.438528 191.623165 121.097802 29.118971 29.119192 22.047366 22.045461 15.953589 15.955251 15.954077 15.956398 15.954640 15.954889 15.955427 15.956083 15.955950 15.956240 15.953127 15.955242 15.955095 15.955365 18.405656 17.467188 17.473595 17.476919 2.591572 2.852376 1.788863 1.938851 1.537443 1.614743 1.803141 1.636534 1.627725 1.521866 1.781551 1.933499 1.716368 1.490968 1.790744 1.589613 1.599519 1.286050 1.376877 1.476429 1.529345 1.492084 1.738503 1.459047 1.334071 1.283891 1.153303 2.301877 1.375011 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74111 1.22725 0.97921 1.00397 1.15224 0.62102 1.79751 1.79541 1.79665 0.20991 0.20847 0.20983 0.69678 0.68863 0.68565 0.54199 0.29050 0.46370 1.13287 0.85891 0.98022 1.01308 1.22567 0.82500 1.20318 0.50026 0.29409 0.49988 1.13287 0.85890 0.98068 1.01840 1.18694 1.09298 0.97649 0.47829 0.43566 0.36739 1.15990 0.83021 0.87578 0.90348 0.96932 1.05997 0.84775 0.24763 0.30620 0.31058 1.15978 0.83027 0.89016 0.75030 1.04107 1.03675 0.84644 0.11531 0.11283 0.26815 1.17434 0.81387 0.75306 0.43063 0.82468 0.92209 0.83920 0.01072 -0.00373 0.19060 1.17447 0.81390 0.76781 0.35889 0.92512 0.89842 0.72967 -0.13280 -0.15056 0.16096 1.17446 0.81389 0.76956 0.36858 0.87432 0.91159 0.74980 0.10241 -0.01778 0.20628 1.17447 0.81390 0.75377 0.56674 0.79301 0.92359 0.84731 -0.00294 -0.03182 0.19154 1.17434 0.81398 0.74778 0.56686 0.91095 0.92892 0.79353 0.02371 0.23084 0.24577 1.17448 0.81403 0.77353 0.35709 0.92714 0.86592 0.73962 -0.04232 0.04095 0.19200 1.17416 0.81429 0.72054 0.74998 0.90980 0.89361 0.94009 0.19131 0.19037 0.23799 1.17417 0.81429 0.72201 0.73325 0.95451 0.86838 0.91825 0.27941 0.15408 0.19562 1.17439 0.81408 0.75646 0.54265 0.88492 0.95056 0.77639 -0.00534 0.19634 0.16924 1.17439 0.81406 0.75770 0.53574 0.91520 0.90294 0.79451 0.07029 0.04824 0.20867 1.17419 0.81430 0.72535 0.72250 0.87034 0.94540 0.92114 0.15648 0.24728 0.20846 1.17443 0.81416 0.75847 0.52219 0.89806 0.91508 0.78708 0.08158 0.02997 0.22156 1.17442 0.81415 0.75815 0.52447 0.88481 0.93320 0.78343 -0.00122 0.15647 0.18745 1.17444 0.81417 0.75980 0.52736 0.91707 0.90382 0.77526 0.14702 0.00167 0.19536 0.49587 0.20773 0.51458 0.24408 0.51065 0.26907 0.50524 0.23818 0.50201 0.23561 0.50296 0.23064 0.50657 0.26976 0.50611 0.22566 0.50667 0.20511 0.50834 0.22246 0.50605 0.26046 0.50669 0.26560 0.50698 0.23718 0.51386 0.24326 0.51398 0.24392 0.51433 0.24684 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.890171 -0.533164 -0.528606 -0.510816 -0.051064 0.044553 0.454107 0.046886 -0.029579 -0.436699 0.157558 -0.822154 -0.813981 -0.259695 -0.221743 -0.785440 -0.202580 -0.215310 -0.215968 0.296396 0.241332 0.220280 0.256576 0.262384 0.266398 0.223668 0.268222 0.288219 0.269203 0.233491 0.227710 0.255837 0.242880 0.242096 0.238831 0.00000 -1.00744373e+00 1.38678726e+00 -1.28517340e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5607 3.5249 -3.2666 5.4454 -96.9356 -114.1986 -128.8452 1.9401 6.7432 8.6139 16.3909 -0.8721 -15.5188 1.9401 6.7432 8.6139 -90.7824 31.2133 -30.9161 3.5029 49.2951 -19.8079 10.1678 -5.9817 -16.2690 -8.1450 -6279.3510 -1460.2742 -542.2435 56.8910 277.0560 -86.7822 8.5410 39.0977 -31.0784 -1299.4604 -1306.6272 -334.5687 27.8011 21.8459 -9.4744 0 -1199.8220703 6.448E-9 3.348E-5 12.1862297,-0.6483889,-11.5378408,1.4424045,5.0134388,6.4041913 C01 [X(C14H16N2O2S1)] -1.0074437 1.3867873 -1.2851734 @ 0.000032893 0.000163033 -0.000004172 -0.000012497 -0.000114214 -0.000032484 -0.000006538 -0.000025238 -0.000014948 0.000120598 -0.000041100 0.000038975 -0.000004524 0.000004929 -0.000003807 -0.000184045 -0.000035260 -0.000066213 0.000063824 0.000045031 0.000026206 0.000025661 -0.000014040 0.000027212 -0.000027356 0.000004062 -0.000002540 -0.000025381 0.000013531 -0.000010994 -0.000005443 0.000000586 0.000016849 0.000024238 -0.000002302 -0.000005548 0.000010330 0.000023195 -0.000028108 0.000006718 -0.000001264 0.000004082 -0.000009662 -0.000020719 0.000004787 0.000000027 0.000009794 -0.000006927 -0.000001464 0.000016698 -0.000004774 0.000001749 -0.000006145 0.000001972 0.000010179 -0.000011836 0.000001259 0.000003898 0.000025250 0.000014106 0.000001613 -0.000008660 0.000006409 -0.000011368 -0.000006486 0.000027846 0.000004859 0.000005008 0.000005453 -0.000010210 -0.000017340 0.000012555 -0.000000629 0.000004862 -0.000012059 -0.000002462 0.000006191 0.000002213 -0.000003412 -0.000001369 -0.000009777 0.000003650 0.000000544 -0.000008586 -0.000003724 -0.000004491 0.000001508 -0.000006363 -0.000012914 0.000001491 -0.000003485 0.000000044 0.000013487 0.000003222 0.000005279 0.000002030 0.000004628 0.000004304 -0.000007625 -0.000003438 -0.000008177 0.000006077 0.000003918 -0.000000785 0.000004044 260.22699999999986 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291468 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32425.inp" -scrdir="/scratch/" chk=000291468-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 000291468 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000274 0.000050 0.114373 0.029260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.052564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.9548214635 230 532 230 73 73 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 0 260.22699999999986 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639476 0.000000 1.630372 2.854573 0.000000 2.062567 3.027804 2.980833 0.000000 4.983799 5.449754 4.965362 3.744345 0.000000 2.922753 3.852723 3.202923 1.417087 2.451763 0.000000 3.667071 4.917958 3.396768 2.456003 2.863588 1.433974 0.000000 3.804834 4.233813 4.110374 2.496409 1.362018 1.439582 2.477765 0.000000 1.887959 2.839715 2.857968 3.066439 6.588597 4.255184 4.754129 5.373087 0.000000 4.890823 6.000162 4.401332 3.722470 2.438643 2.427921 1.410635 2.779808 6.122382 0.000000 5.422728 6.206707 5.075647 4.207409 1.373392 2.792306 2.459118 2.356522 6.899095 1.417651 0.000000 3.746114 5.279390 3.341976 2.908187 4.373193 2.566985 1.509663 3.874862 4.271643 2.547619 3.850649 0.000000 4.015142 3.848891 4.716237 2.977177 2.450313 2.576024 3.878875 1.515889 5.584651 4.294925 3.723106 5.142391 0.000000 2.825384 3.070010 4.083095 3.846327 7.450840 5.186648 5.899677 6.145109 1.404270 7.277711 7.935455 5.525370 6.048192 0.000000 2.840628 4.101695 3.152719 3.763328 7.134373 4.751920 4.839716 6.051141 1.404192 6.176222 7.182966 3.942380 6.546632 2.479390 0.000000 6.868248 7.592689 6.378904 5.719477 2.457750 4.304613 3.853238 3.718137 8.375609 2.557826 1.512915 5.104873 4.901128 9.435201 8.604235 0.000000 4.142802 4.464708 5.223848 5.023986 8.720800 6.377233 6.948336 7.426476 2.410777 8.352167 9.123402 6.347921 7.379793 1.414398 2.845226 10.625041 0.000000 4.152398 5.221021 4.539479 4.961316 8.454356 6.032110 6.082483 7.349528 2.409942 7.420916 8.482903 5.043983 7.789869 2.844413 1.413846 9.901136 2.457564 0.000000 4.663196 5.365501 5.406106 5.484356 9.160896 6.732881 7.022076 7.948363 2.775399 8.410534 9.361291 6.140963 8.148212 2.452084 2.452499 10.830036 1.414844 1.415302 0.000000 2.421835 2.798505 3.657028 1.041105 3.922705 2.039672 3.325505 2.575483 3.407772 4.451526 4.670907 3.928277 2.496684 3.832396 4.369519 6.148288 5.058035 5.472753 5.755747 0.000000 5.674719 6.903156 4.986094 4.620790 3.418023 3.430525 2.173537 3.874730 6.754653 1.095740 2.176775 2.762257 5.389147 7.985831 6.599740 2.768381 8.970621 7.773914 8.873488 5.430283 0.000000 4.840056 6.380779 4.316653 3.935017 4.883087 3.454039 2.169178 4.629161 5.248209 2.688960 4.092320 1.103153 5.996193 6.498513 4.735193 5.120859 7.207653 5.684969 6.852632 4.925275 2.474807 0.000000 3.554335 5.081578 3.581115 2.571533 4.879154 2.736961 2.161968 4.143838 3.693232 3.391451 4.575756 1.103797 5.211549 4.825339 3.367245 5.916034 5.536960 4.338284 5.327702 3.532760 3.721385 1.803562 0.000000 3.407270 4.993602 2.618379 3.233107 4.850981 3.031471 2.149916 4.315476 3.915434 3.108623 4.360089 1.106858 5.502562 5.279382 3.459060 5.576090 6.101479 4.632373 5.830630 4.268046 3.264805 1.790606 1.781311 0.000000 3.401028 2.913048 4.188535 2.953369 3.219811 2.878948 4.226095 2.181458 5.042095 4.817720 4.399829 5.331440 1.106373 5.434327 6.120717 5.618159 6.816485 7.370289 7.664946 2.420387 5.895935 6.294297 5.370894 5.488417 0.000000 4.327023 4.132401 5.299641 3.017435 3.173453 2.949618 4.293326 2.190800 5.622799 4.842767 4.379902 5.432163 1.108586 5.902384 6.630729 5.578052 7.149579 7.756672 7.978305 2.285078 5.923241 6.271931 5.293989 5.918517 1.787963 0.000000 5.002452 4.704226 5.558945 4.050737 2.482478 3.461843 4.612674 2.136506 6.641685 4.736502 3.854278 5.989178 1.099938 7.091254 7.603326 4.751419 8.436962 8.867819 9.231700 3.592273 5.796839 6.765023 6.164895 6.352926 1.794968 1.784705 0.000000 2.922389 2.582908 4.376469 3.903575 7.308390 5.234165 6.170355 5.967745 2.174149 7.496375 7.969884 6.052540 5.607445 1.094813 3.459672 9.459710 2.199919 3.938489 3.456462 3.615827 8.310893 7.084604 5.407438 5.866477 4.908669 5.415916 6.593024 0.000000 2.953938 4.436747 2.718994 3.763169 6.736954 4.456919 4.261053 5.801761 2.177140 5.501467 6.605934 3.222502 6.519826 3.461615 1.094402 7.955007 3.939072 2.195982 3.454565 4.563977 5.803222 3.935460 2.883418 2.560770 6.169202 6.736884 7.531927 4.346996 0.000000 7.102586 7.865554 6.370989 6.224070 3.182349 4.819532 4.219329 4.358606 8.632697 2.897377 2.172780 5.327597 5.562572 9.773449 8.776070 1.106441 10.962860 10.091702 11.101898 6.741867 2.861280 5.292419 6.263486 5.612859 6.127837 6.355200 5.425228 9.844963 8.035570 0.000000 7.542664 8.380401 7.086618 6.215178 3.220111 4.834231 4.211101 4.399820 8.909286 2.869656 2.174761 5.310615 5.628331 9.978427 9.036541 1.106216 11.095325 10.264328 11.220107 6.680607 2.799936 5.123487 6.085362 5.915768 6.433944 6.157349 5.527079 10.065760 8.366096 1.779683 0.000000 7.303337 7.814722 6.942866 6.149536 2.506582 4.767299 4.607913 3.868015 8.911252 3.452865 2.148840 5.973926 4.770954 9.876960 9.282912 1.100523 11.123957 10.604691 11.448594 6.413631 3.825710 6.094327 6.710226 6.443310 5.535241 5.453886 4.380099 9.784473 8.710134 1.792951 1.795761 0.000000 5.000142 5.046793 6.187812 5.820779 9.494640 7.212368 7.888482 8.166421 3.407976 9.290842 9.991230 7.361231 7.958411 2.174839 3.940075 11.500866 1.094882 3.449213 2.181823 5.698127 9.953418 8.227025 6.516190 7.161998 7.370158 7.634761 8.986080 2.535640 5.033842 11.882949 11.978891 11.943080 0.000000 5.014555 6.200751 5.143753 5.725034 9.058077 6.666068 6.499803 8.042498 3.407143 7.765779 8.936256 5.280121 8.623234 3.939278 2.174132 10.293597 3.449032 1.094902 2.182050 6.340920 7.973868 5.737101 4.636353 4.833851 8.260804 8.621079 9.693415 5.033259 2.529687 10.427095 10.585896 11.075207 4.352953 0.000000 5.758499 6.419272 6.463232 6.517871 10.205726 7.766675 8.005886 8.997872 3.870728 9.386449 10.376898 7.045304 9.194234 3.442106 3.442250 11.838047 2.176875 2.177214 1.095329 6.772451 9.800578 7.672320 6.200637 6.752986 8.726342 8.974760 10.280892 4.363249 4.360177 12.113075 12.185912 12.478187 2.509338 2.509382 0.000000 C14H16N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:12,16,13,19,17,18,14,15,10,7,11,8,9,6,5,4,2,3,1/E:(5,6)(7,8)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1,18.1/rA:35SO1O1NN2C3C3C3C3C3C3CCC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s6;s5s6;s1;s7;s5s10;s7;s8;s9;s9;s11;s14;s15;s17s18;s4;s10;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7749180 0.1836005 0.1629108 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= 11325 NPrTT= 57062 LenC2= 9906 LenP2D= 31131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1199.14154428838 -1199.27742181892 -0.135877530537 -1198.96493231920 0.312489499716 -1198.85021246321 0.114719855987 -1199.50370680244 -0.653494339226 -1199.52570545242 -0.021998649979 -1199.66210488190 -0.136399429477 -1199.77402245578 -0.111917573887 -1199.81514783636 -0.041125380577 -1199.82118045306 -0.006032616702 -1199.82194797487 -0.000767521804 -1199.82204580473 -0.000097829867 -1199.82205693514 -0.000011130409 -1199.82205898140 -0.000002046260 -1199.82199508684 0.000063894562 -1199.82199485807 0.000000228772 -1199.82199513948 -0.000000281413 -1199.82199536164 -0.000000222161 -1199.82199548640 -0.000000124758 -1199.82199549502 -0.000000008619 -1199.82199549574 -0.000000000725 -1199.82199549589 -0.000000000141 -1199.82199549590 -0.000000000010 -1199.82199550 23 1.194797155705e+03 -5.874670268167e+03 1.949096295502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036440. 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= 26565 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= 1.15D-14 1.00D-09 XBig12= 1.15D+03 2.41D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.89D+02 3.11D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.13D+00 2.60D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.64D-04 1.96D-03. 77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 6.80D-08 2.42D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.22D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.46D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.943 10.415 203.966 -8.313 -8.335 119.591 640.814 67.601 489.286 10.396 -22.450 279.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2744.500S 2018-04-11T04:19:34.000+02:00 -88.28403 -18.77142 -18.76973 -14.03854 -13.99591 -9.96718 -9.95494 -9.95198 -9.95184 -9.94228 -9.94160 -9.93822 -9.93761 -9.93745 -9.93675 -9.91244 -9.89505 -9.89397 -9.89199 -7.87614 -5.89644 -5.89424 -5.89259 -0.96747 -0.88060 -0.87537 -0.83715 -0.81209 -0.74464 -0.72309 -0.71292 -0.70866 -0.65997 -0.64177 -0.63717 -0.61262 -0.57914 -0.55521 -0.54566 -0.52596 -0.49722 -0.48436 -0.45767 -0.44627 -0.43749 -0.42855 -0.41743 -0.40883 -0.40626 -0.39542 -0.39235 -0.38262 -0.37432 -0.37275 -0.36460 -0.35995 -0.35623 -0.34689 -0.33556 -0.33474 -0.32912 -0.32078 -0.31774 -0.27931 -0.27250 -0.26017 -0.25785 -0.24959 -0.24617 -0.24303 -0.24091 -0.21059 -0.19747 -0.12681 -0.08239 -0.06790 -0.05487 -0.04306 -0.02256 -0.00542 0.00953 0.05482 0.07125 0.07566 0.08526 0.09940 0.10455 0.10686 0.11210 0.11736 0.12129 0.13592 0.13966 0.14117 0.14887 0.15912 0.16319 0.16560 0.17913 0.18131 0.18646 0.19249 0.20093 0.20402 0.20954 0.22863 0.23299 0.23678 0.24709 0.24898 0.25270 0.26135 0.26287 0.26716 0.27363 0.28921 0.29795 0.30227 0.30789 0.31295 0.32679 0.33341 0.33483 0.34648 0.35015 0.35357 0.36169 0.36523 0.37039 0.37696 0.38187 0.38453 0.39002 0.39071 0.40113 0.40486 0.41378 0.42474 0.43420 0.43820 0.44442 0.44810 0.45252 0.45591 0.47968 0.49498 0.50008 0.53095 0.54157 0.55546 0.57238 0.57782 0.59036 0.59160 0.59605 0.62200 0.63133 0.64173 0.64912 0.66461 0.67982 0.68728 0.69071 0.72172 0.74974 0.75813 0.75989 0.78399 0.80213 0.81781 0.82782 0.84282 0.85626 0.86183 0.87962 0.90226 0.92331 0.93103 0.94655 0.95702 0.97106 0.97694 0.99126 1.00362 1.02238 1.04881 1.06241 1.07998 1.10084 1.10909 1.12567 1.13483 1.14077 1.17001 1.18230 1.19056 1.22601 1.25908 1.28850 1.30569 1.32139 1.33280 1.40682 1.42642 1.43749 1.46581 1.57139 5.08321 5.10877 5.16084 7.38221 22.25415 22.32595 22.50541 22.51531 22.52580 22.58270 22.60776 22.62776 22.63674 22.64309 22.64807 22.67910 22.74606 22.75382 31.51226 31.54019 41.41543 41.43854 191.62318 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.890426 -0.533176 -0.528698 -0.510910 -0.051184 0.044362 0.454180 0.047234 -0.029618 -0.436760 0.157649 -0.822092 -0.813997 -0.259742 -0.221741 -0.785427 -0.202590 -0.215297 -0.215966 0.296403 0.241303 0.220271 0.256549 0.262335 0.266377 0.223667 0.268206 0.288218 0.269189 0.233478 0.227703 0.255842 0.242891 0.242082 0.238833 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 N N C C C C C C C C C C C C C C 0.890426 -0.533176 -0.528698 -0.214507 -0.051184 0.044362 0.454180 0.047234 -0.029618 -0.195456 0.157649 -0.082936 -0.055748 0.028476 0.047448 -0.068405 0.040302 0.026786 0.022867 0.00000 9.69584580e-01 -1.29296994e+00 -1.40651280e+00 3.44943158e+02 1.04148998e+01 2.03966077e+02 -8.31300186e+00 -8.33513087e+00 1.19591073e+02 -42.3435 -11.9843 -5.8753 -2.2002 -0.0015 -0.0013 -0.0009 15.1774 30.6817 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 -42.3427 15.0202 30.6440 40.5588 55.7374 73.5781 110.3434 139.3480 160.9622 162.9423 167.8061 176.0024 177.4518 209.3072 236.0783 244.3097 275.6670 293.6140 329.6418 347.7763 370.0733 404.0962 405.4467 424.2038 487.0640 501.5561 515.3537 530.6173 547.7268 577.7824 602.8936 606.5772 656.2998 690.9979 756.3935 759.9733 780.3178 797.8918 849.5680 862.0012 888.4548 906.4231 933.1686 936.4480 954.5515 977.8310 982.7700 1004.2662 1008.5450 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