Gaussian 09 GINC-KIMIK2076 CBGUSER 000216385 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2218999999998 0 1 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5465.inp" -scrdir="/scratch/" chk=000216385.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 18 19 19 20 20 21 21 21 11 12 11 13 8 29 9 30 10 31 17 22 22 9 10 23 11 24 12 25 26 27 28 14 16 17 32 17 18 19 18 33 34 20 21 22 35 36 37 38 1.7994 1.8037 1.4502 1.3747 1.4213 0.9924 1.4379 0.9841 1.4194 1.0 1.3536 1.463 1.1974 1.5478 1.5524 1.1191 1.5329 1.1172 1.5237 1.1204 1.1152 1.1066 1.1131 1.3874 1.4223 1.4108 1.0864 1.4174 1.4184 1.4503 1.3792 1.0877 1.0927 1.3619 1.4897 1.4378 1.0921 1.1013 1.1013 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 8 9 10 17 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 2 2 9 1 1 1 10 10 27 2 2 14 13 13 17 17 17 18 13 13 18 6 6 14 15 15 16 15 15 20 19 19 22 19 19 19 36 36 37 6 6 7 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 12 13 29 30 31 22 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 2 9 26 9 26 26 10 27 28 27 28 28 14 16 16 17 32 32 18 19 19 18 33 33 14 15 15 16 34 34 20 21 21 22 35 35 36 37 38 37 38 38 7 20 20 103.4571 119.9664 110.8369 110.3657 111.0037 121.0317 110.0973 110.587 102.8669 114.3907 109.6598 108.5999 109.1742 102.3238 110.0502 115.323 109.2862 110.4424 108.9768 111.4742 102.8662 113.4313 109.2465 110.3068 101.3257 112.812 108.7145 109.964 111.4058 112.1409 110.9554 111.0633 106.2744 111.6134 110.1272 106.5757 125.1272 112.4963 122.3763 117.1505 124.0994 118.7462 117.5034 118.1862 124.3103 118.9511 119.0813 121.9641 115.1431 122.2702 122.5864 121.4314 119.119 119.4495 119.3905 119.6582 120.9513 123.367 122.0555 114.5775 111.5436 111.5403 112.831 107.4823 106.5503 106.5498 110.9119 115.7543 133.3337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 11 11 11 13 13 13 11 11 29 29 29 30 30 30 31 31 31 22 22 17 17 3 3 3 10 10 10 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 8 8 8 25 25 25 2 2 16 16 2 2 14 14 13 13 32 32 18 18 19 19 17 17 19 19 17 17 18 18 13 13 33 33 15 15 21 21 15 15 15 20 20 20 19 19 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 20 11 11 11 12 12 12 11 11 11 13 13 8 8 8 9 9 9 10 10 10 17 17 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 9 26 10 27 28 1 9 26 14 16 9 10 23 8 11 24 8 12 25 14 15 7 20 4 11 24 4 11 24 4 11 24 5 12 25 5 12 25 5 12 25 1 2 26 1 2 26 1 2 26 1 27 28 1 27 28 1 27 28 17 32 17 32 18 33 18 33 6 15 6 15 6 14 6 14 16 34 16 34 20 21 20 21 15 34 15 34 22 35 22 35 36 37 38 36 37 38 6 7 6 7 -69.1157 48.4005 173.4425 -52.3427 72.419 -172.0561 -157.8004 82.6323 -42.3339 -0.1273 -179.974 55.3202 -72.0647 172.1315 -73.8852 163.4656 46.0591 -61.6237 64.3312 -177.479 -179.8116 -0.0121 179.882 -0.065 174.1807 -71.3291 53.7669 -60.5776 53.9126 179.0086 61.6906 176.1808 -58.7232 -168.5243 66.6595 -56.841 66.4922 -58.324 178.1755 -56.3518 178.832 55.3315 66.9892 179.2895 -56.1675 -51.39 60.9103 -174.5466 -175.8849 -63.5846 60.9585 -64.1424 171.4073 53.242 59.3166 -65.1337 176.701 -177.7653 57.7844 -60.3809 -179.6049 1.1274 0.2275 -179.0402 179.681 -0.9863 -0.1707 179.162 179.7717 -0.0271 -0.9199 179.2813 179.9952 -0.2202 0.0771 179.8617 0.2809 -179.7469 -179.8066 0.1657 -0.0617 179.9524 -179.9738 0.0403 -0.0954 179.9324 -179.408 0.6198 -0.0181 179.9921 179.9677 -0.0222 -60.1175 60.0851 179.9823 119.8969 -119.9006 -0.0034 0.0804 -179.8516 -179.9291 0.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72140 LenC2= 11981 LenP2D= 37804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.85D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00635 0.00804 0.00890 0.00936 0.01148 0.01273 0.01394 0.01460 0.01538 0.01711 0.01807 0.01914 0.01974 0.01999 0.02058 0.02069 0.02091 0.02135 0.02138 0.02194 0.02843 0.03577 0.03595 0.04157 0.04472 0.04835 0.04989 0.05181 0.05311 0.05578 0.06364 0.06865 0.07212 0.07272 0.07316 0.07570 0.08368 0.09058 0.09660 0.11210 0.11466 0.13142 0.15008 0.15837 0.15992 0.16001 0.16003 0.16011 0.16026 0.16054 0.16197 0.16277 0.16684 0.17185 0.18488 0.19497 0.20527 0.22077 0.22561 0.23558 0.23877 0.24233 0.24665 0.24987 0.25034 0.25091 0.25237 0.26673 0.27704 0.28938 0.29814 0.31544 0.31654 0.31700 0.31903 0.32047 0.32331 0.32570 0.32997 0.33530 0.33538 0.33564 0.33598 0.34507 0.34573 0.34791 0.35089 0.36781 0.37140 0.38004 0.39294 0.39814 0.40902 0.41051 0.41988 0.42481 0.42824 0.43864 0.47320 0.47906 0.48591 0.48997 0.49709 0.50723 0.53060 0.54307 1.04247 RFO step: Lambda=-2.28973742D-06. 1 2 3 0.00191513 0.00000279 0.00000000 0.00000196 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.51990 3.59067 2.82680 2.66458 2.77411 1.88365 2.78933 1.87278 2.76604 1.88579 2.63535 2.77040 2.35181 2.94262 2.94210 2.08864 2.91917 2.09967 2.90726 2.08693 2.08321 2.08318 2.08093 2.66297 2.68709 2.66655 2.06522 2.69697 2.69474 2.75876 2.64482 2.06610 2.06779 2.61402 2.85843 2.75394 2.06629 2.09059 2.09038 2.08154 1.70942 2.08019 1.89029 1.90316 1.87289 2.11628 1.92582 1.94556 1.83428 1.98549 1.89187 1.87293 1.95647 1.82714 1.92721 1.99219 1.87577 1.88414 1.93726 1.95916 1.83247 1.97106 1.86979 1.88563 1.90009 1.99510 1.83253 1.88277 1.92798 1.92526 1.95453 1.89676 1.82227 1.95422 1.91972 1.91150 2.16392 2.00846 2.11066 2.06698 2.15754 2.05851 2.04661 2.06891 2.16765 2.08631 2.07471 2.12212 2.02138 2.12648 2.13528 2.12052 2.08439 2.07826 2.07888 2.09670 2.10760 2.16349 2.11367 2.00602 1.93960 1.93993 1.93920 1.87008 1.88622 1.88614 2.03572 2.01229 2.23516 -1.22076 0.88557 2.99773 -0.92879 1.23922 -3.00526 -2.41120 1.69792 -0.40762 -0.29320 2.86695 0.73676 -1.48705 2.77277 -1.17402 2.94061 0.91688 -1.03075 1.19357 -3.04539 -3.12947 0.00204 3.12931 -0.00701 3.00210 -1.20751 0.88140 -1.07954 0.99404 3.08295 1.00223 3.07581 -1.11847 -2.92874 1.13663 -0.93740 1.16333 -1.05448 -3.12851 -0.92919 3.13619 1.06216 1.15987 -3.00739 -0.90015 -0.98572 1.13020 -3.04575 -3.06991 -0.95399 1.15325 -1.12801 3.01958 0.88999 1.07817 -1.05743 3.09616 -3.14021 1.00738 -1.12221 -3.12246 -0.00045 -0.00047 3.12154 3.12085 -0.03070 -0.00279 3.12884 3.13437 0.00292 0.01124 -3.12021 -3.13287 -0.00202 0.00481 3.13566 -0.00137 -3.13570 -3.13881 0.01005 -0.00628 3.13694 3.13111 -0.00885 0.00373 3.13809 -3.12762 0.00673 0.00099 -3.13870 3.14094 0.00126 -1.04011 1.04099 -3.14109 2.10314 -2.09895 0.00215 0.00554 -3.13007 -3.13786 0.00972 -0.00004 0.00016 -0.00037 0.00002 -0.00004 0.00003 -0.00015 -0.00004 0.00011 -0.00002 0.00001 -0.00013 -0.00033 -0.00010 -0.00022 0.00003 -0.00010 0.00005 -0.00028 0.00007 0.00003 -0.00005 0.00002 -0.00014 -0.00003 0.00004 -0.00004 -0.00009 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00011 -0.00009 -0.00008 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00007 -0.00002 -0.00001 0.00003 0.00000 0.00008 -0.00010 0.00001 0.00002 -0.00005 0.00004 -0.00009 -0.00001 0.00002 0.00005 0.00001 0.00002 -0.00008 -0.00007 0.00005 0.00013 -0.00003 0.00001 -0.00005 -0.00006 0.00002 0.00007 -0.00002 0.00004 -0.00011 0.00001 -0.00001 0.00004 0.00004 0.00002 -0.00004 -0.00007 0.00010 -0.00008 0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00006 0.00006 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00003 -0.00009 0.00003 0.00005 -0.00005 -0.00004 -0.00002 0.00004 0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00005 0.00003 0.00017 -0.00011 0.00003 -0.00001 0.00006 -0.00002 -0.00006 0.00000 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0.00007 -0.00007 -0.00001 -0.00037 -0.00027 -0.00029 -0.00019 -0.00014 -0.00021 0.00014 0.00007 -0.00015 -0.00011 -0.00025 -0.00021 0.00053 0.00059 0.00054 0.00063 0.00069 0.00064 0.00070 -0.00082 0.00067 -0.00085 0.00008 0.00084 -0.00061 0.00008 0.00000 0.00008 -0.00011 -0.00005 0.00024 -0.00002 0.00014 -0.00034 -0.00013 -0.00019 -0.00053 0.00004 -0.00012 0.00010 -0.00078 0.00017 0.00008 -0.00012 0.00002 -0.00021 -0.00004 0.00008 -0.00007 -0.00015 -0.00001 0.00000 -0.00003 -0.00008 0.00002 -0.00012 -0.00017 -0.00014 -0.00003 -0.00004 -0.00002 0.00000 0.00067 0.00017 -0.00012 0.00010 0.00004 0.00001 -0.00004 -0.00030 -0.00009 0.00003 0.00015 0.00026 -0.00032 -0.00002 -0.00028 0.00003 0.00019 0.00040 -0.00036 -0.00064 -0.00002 0.00018 0.00028 0.00062 -0.00044 0.00033 -0.00019 0.00016 -0.00004 0.00015 -0.00053 -0.00023 -0.00056 0.00048 0.00010 0.00069 -0.00010 -0.00021 0.00031 -0.00027 0.00009 0.00018 -0.00005 0.00002 0.00003 -0.00018 0.00027 -0.00009 -0.00007 -0.00009 0.00016 0.00004 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-0.00490 3.51998 3.59151 2.82618 2.66466 2.77412 1.88373 2.78921 1.87273 2.76629 1.88577 2.63549 2.77006 2.35168 2.94243 2.94157 2.08868 2.91905 2.09978 2.90648 2.08709 2.08329 2.08306 2.08095 2.66277 2.68705 2.66664 2.06515 2.69682 2.69474 2.75876 2.64479 2.06603 2.06781 2.61390 2.85826 2.75380 2.06627 2.09055 2.09036 2.08154 1.71009 2.08036 1.89017 1.90326 1.87293 2.11629 1.92579 1.94526 1.83419 1.98551 1.89202 1.87319 1.95615 1.82711 1.92693 1.99222 1.87596 1.88454 1.93690 1.95852 1.83245 1.97124 1.87008 1.88625 1.89965 1.99543 1.83234 1.88293 1.92794 1.92541 1.95400 1.89653 1.82171 1.95470 1.91982 1.91219 2.16382 2.00824 2.11097 2.06670 2.15764 2.05869 2.04656 2.06894 2.16769 2.08613 2.07498 2.12204 2.02131 2.12638 2.13544 2.12056 2.08437 2.07823 2.07888 2.09656 2.10774 2.16345 2.11385 2.00588 1.93962 1.93999 1.93935 1.87011 1.88608 1.88601 2.03562 2.01238 2.23519 -1.22254 0.88390 2.99631 -0.92771 1.24039 -3.00369 -2.41288 1.69600 -0.40980 -0.29113 2.86912 0.73626 -1.48732 2.77238 -1.17317 2.94163 0.91757 -1.03063 1.19313 -3.04543 -3.12850 0.00272 3.13355 -0.00926 3.00296 -1.20689 0.88267 -1.07909 0.99425 3.08381 1.00314 3.07647 -1.11715 -2.93155 1.13483 -0.94025 1.16079 -1.05601 -3.13109 -0.93211 3.13427 1.05919 1.16092 -3.00657 -0.89918 -0.98427 1.13142 -3.04438 -3.06901 -0.95331 1.15408 -1.12686 3.02108 0.89020 1.07845 -1.05680 3.09551 -3.13906 1.00888 -1.12200 -3.12230 -0.00038 -0.00040 3.12152 3.12088 -0.03087 -0.00268 3.12875 3.13400 0.00283 0.01095 -3.12022 -3.13264 -0.00210 0.00554 3.13608 -0.00111 -3.13556 -3.13908 0.00966 -0.00671 3.13623 3.13122 -0.00903 0.00345 3.13792 -3.12770 0.00677 -0.00033 -3.13987 3.13991 0.00037 -1.03992 1.04126 -3.14085 2.10304 -2.09897 0.00211 0.00814 -3.13483 -3.13539 0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000068 0.009095 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.869813e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 18 19 19 20 20 21 21 21 11 12 11 13 8 29 9 30 10 31 17 22 22 9 10 23 11 24 12 25 26 27 28 14 16 17 32 17 18 19 18 33 34 20 21 22 35 36 37 38 1.8626 1.9001 1.4959 1.41 1.468 0.9968 1.476 0.991 1.4637 0.9979 1.3946 1.466 1.2445 1.5572 1.5569 1.1053 1.5448 1.1111 1.5385 1.1044 1.1024 1.1024 1.1012 1.4092 1.4219 1.4111 1.0929 1.4272 1.426 1.4599 1.3996 1.0933 1.0942 1.3833 1.5126 1.4573 1.0934 1.1063 1.1062 1.1015 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 8 9 10 17 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 2 2 9 1 1 1 10 10 27 2 2 14 13 13 17 17 17 18 13 13 18 6 6 14 15 15 16 15 15 20 19 19 22 19 19 19 36 36 37 6 6 7 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 12 13 29 30 31 22 9 10 23 10 23 23 8 11 24 11 24 24 8 12 25 12 25 25 2 9 26 9 26 26 10 27 28 27 28 28 14 16 16 17 32 32 18 19 19 18 33 33 14 15 15 16 34 34 20 21 21 22 35 35 36 37 38 37 38 38 7 20 20 97.9428 119.1859 108.3054 109.0431 107.3089 121.2538 110.3415 111.4722 105.0964 113.76 108.3961 107.3108 112.0978 104.6872 110.421 114.1439 107.4738 107.9532 110.9967 112.2519 104.9929 112.9333 107.1313 108.0385 108.8671 114.3107 104.9965 107.8749 110.4651 110.3092 111.9864 108.6761 104.4084 111.9688 109.9916 109.5208 123.9832 115.076 120.9321 118.429 123.6181 117.9438 117.2622 118.54 124.1974 119.5366 118.8721 121.5887 115.8164 121.8382 122.3428 121.4968 119.4266 119.0753 119.1112 120.1319 120.7568 123.9591 121.1043 114.9365 111.1309 111.1497 111.1083 107.1476 108.0724 108.0676 116.638 115.2958 128.0653 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 11 11 11 13 13 13 11 11 29 29 29 30 30 30 31 31 31 22 22 17 17 3 3 3 10 10 10 23 23 23 3 3 3 9 9 9 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 8 8 8 25 25 25 2 2 16 16 2 2 14 14 13 13 32 32 18 18 19 19 17 17 19 19 17 17 18 18 13 13 33 33 15 15 21 21 15 15 15 20 20 20 19 19 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 20 20 20 11 11 11 12 12 12 11 11 11 13 13 8 8 8 9 9 9 10 10 10 17 17 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 2 9 26 10 27 28 1 9 26 14 16 9 10 23 8 11 24 8 12 25 14 15 7 20 4 11 24 4 11 24 4 11 24 5 12 25 5 12 25 5 12 25 1 2 26 1 2 26 1 2 26 1 27 28 1 27 28 1 27 28 17 32 17 32 18 33 18 33 6 15 6 15 6 14 6 14 16 34 16 34 20 21 20 21 15 34 15 34 22 35 22 35 36 37 38 36 37 38 6 7 6 -69.9446 50.7395 171.7571 -53.2159 71.0021 -172.189 -138.1518 97.2834 -23.3547 -16.7993 164.2644 42.2132 -85.2015 158.8678 -67.2666 168.4846 52.5333 -59.0573 68.3866 -174.488 -179.3054 0.1166 179.2961 -0.4018 172.0076 -69.185 50.5003 -61.853 56.9544 176.6397 57.4237 176.2311 -64.0835 -167.8047 65.1241 -53.7089 66.6539 -60.4173 -179.2503 -53.2386 179.6902 60.8572 66.4557 -172.3109 -51.5751 -56.4777 64.7557 -174.5084 -175.8929 -54.6595 66.0763 -64.6302 173.0094 50.9924 61.7743 -60.586 177.397 -179.9208 57.7189 -64.2981 -178.9041 -0.0258 -0.0272 178.8511 178.8117 -1.7589 -0.16 179.2694 179.5864 0.1675 0.6438 -178.7751 -179.5001 -0.1159 0.2758 179.66 -0.0786 -179.6623 -179.8406 0.5757 -0.3596 179.7336 179.3996 -0.5072 0.214 179.7991 -179.1994 0.3857 0.0565 -179.834 179.9627 0.0722 -59.5937 59.6441 -179.9715 120.5011 -120.2612 0.1233 0.3173 -179.3397 -179.7861 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2218999999998 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.523057 0.000000 3.860850 2.858453 0.000000 3.056371 3.621143 3.677738 0.000000 3.141414 4.590789 3.659464 2.742002 0.000000 6.791747 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4.234102 5.257008 6.541672 6.878836 7.741707 6.169205 2.503473 0.000000 3.824220 4.475594 2.669753 4.078330 2.049013 8.817310 11.012773 2.157876 3.528576 1.104354 4.117820 2.153752 5.792516 6.599131 8.531552 6.545244 7.929140 7.878469 9.958727 10.658671 10.815348 10.218453 2.455895 4.314936 0.000000 2.397366 2.146165 4.128121 2.563231 4.502154 4.548033 6.689784 3.547994 2.187157 4.100915 1.102386 3.801585 2.616661 2.600501 4.946390 3.950812 3.927330 4.917341 6.284910 6.668516 7.481809 5.988399 4.346000 2.540101 5.141335 0.000000 2.483359 2.952837 2.802346 4.452345 3.450430 7.802552 10.106322 2.863929 3.515403 2.202494 3.089023 1.102373 4.303400 5.428240 7.057941 4.791250 6.693839 6.189811 8.505363 9.381425 9.212322 9.154709 3.852001 4.301487 2.501633 4.112088 0.000000 2.421626 4.258056 4.081118 4.489008 2.690420 8.903603 11.166723 3.528403 4.114311 2.176654 3.788337 1.101183 5.653452 6.584280 8.474259 6.336328 7.934490 7.726865 9.931079 10.700579 10.737814 10.317818 4.322560 5.138921 2.514872 4.645880 1.799745 0.000000 3.597521 1.976108 0.996783 3.957900 4.210003 6.124699 8.358946 2.016872 2.524673 2.879645 2.662183 2.963880 2.925091 3.902930 5.443095 3.500423 5.053205 4.749733 6.839769 7.643044 7.628659 7.414083 2.863330 2.661208 3.224683 3.647657 2.482099 4.016182 0.000000 4.134219 4.441690 4.035114 0.991031 3.116912 6.430166 8.218569 2.757482 2.028652 3.486584 3.264130 4.432980 5.166090 4.961214 7.383911 6.515963 6.197377 7.483595 8.629811 8.779082 9.925692 7.826891 2.566300 2.357628 4.316462 3.440915 5.126298 5.158629 4.394222 0.000000 2.868971 4.499671 4.039367 2.122625 0.997916 7.995116 10.035234 2.640398 2.715577 2.001875 3.277792 2.725142 5.704916 6.033070 8.403309 6.885095 7.430791 8.125223 9.800320 10.214864 10.932149 9.458474 2.900902 3.739979 2.873390 3.825266 3.740278 3.030422 4.340404 2.518543 0.000000 4.435053 2.814351 4.602610 3.646448 6.061968 2.547107 4.715695 4.427195 3.054768 5.518886 2.703508 5.498243 2.210311 1.092867 3.454285 3.474410 2.151929 3.928029 4.633553 4.805765 5.996800 4.012868 4.980556 2.502246 6.426477 2.140377 5.562208 6.486375 4.125472 4.127470 5.458041 0.000000 4.853416 2.567678 4.320202 6.255679 7.048748 5.297562 7.424750 5.188324 4.929230 5.791997 4.033320 5.074888 2.172250 3.441467 3.463253 1.093335 3.904917 2.181122 4.727138 5.906625 5.084285 6.233872 6.115426 4.824122 6.245447 4.439023 4.299094 5.931622 3.349997 6.925402 6.943864 4.370201 0.000000 6.996046 4.543999 6.320432 7.928585 9.255110 4.637065 6.240377 7.208643 6.687390 8.069792 5.877952 7.480847 3.426436 3.930450 2.182669 2.155133 3.433126 1.094228 2.795737 4.164040 2.673823 4.998400 7.997167 6.252560 8.566550 5.928565 6.774696 8.375632 5.442202 8.506942 9.035225 5.022253 2.504168 0.000000 9.805671 7.561721 9.332797 9.477590 11.810102 3.441518 2.685693 9.796635 8.733868 11.011163 8.257791 10.792709 6.164369 5.316394 3.458114 5.916207 3.907503 4.701365 2.161433 1.093435 2.745872 2.159411 10.278128 7.930245 11.733870 7.741322 10.454708 11.787670 8.696419 9.800726 11.293019 5.866001 6.866136 4.913419 0.000000 8.898012 6.606142 8.598834 9.655611 11.348298 4.880672 5.624507 9.354618 8.591072 10.278683 7.735892 9.678160 5.312742 5.282242 2.886583 4.338686 4.224315 3.003440 2.172191 3.252898 1.106295 4.539427 10.099000 8.055871 10.873062 7.497180 9.067019 10.558496 7.744838 10.214643 10.996658 6.265589 4.867820 2.466046 3.518582 0.000000 9.170673 6.596298 8.074266 9.550180 11.207134 4.883019 5.619307 8.985943 8.381888 10.070396 7.808716 9.687722 5.310191 5.282606 2.887167 4.334187 4.227262 2.998132 2.172341 3.251658 1.106182 4.538256 9.597534 7.698704 10.554480 7.719379 9.027893 10.649244 7.334706 9.974882 10.946642 6.261524 4.865798 2.460121 3.515740 1.780208 0.000000 10.076260 7.659954 9.414178 10.342902 12.278617 4.884520 4.947256 10.158373 9.339164 11.259387 8.698631 10.852291 6.282519 5.940605 3.496565 5.506624 4.649715 4.108794 2.168269 2.621660 1.101505 4.078966 10.764064 8.632011 11.855414 8.395579 10.295476 11.805537 8.666202 10.771876 11.897928 6.801500 6.185648 3.764505 2.383417 1.786969 1.786824 0.000000 0.5977872 0.1160070 0.1069799 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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14196 NPrTT= 72140 LenC2= 11822 LenP2D= 37106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.07D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1428.80859894938 -1428.74270129029 0.065897659081 -1429.04613726143 -0.303435971135 -1428.79336702133 0.252770240100 -1429.17185143316 -0.378484411831 -1429.20377167333 -0.031920240165 -1429.20683738940 -0.003065716080 -1429.20743008203 -0.000592692628 -1429.20745802818 -0.000027946143 -1429.20746419720 -0.000006169029 -1429.20752118389 -0.000056986683 -1429.20752833789 -0.000007154007 -1429.20752704014 0.000001297755 -1429.20752859552 -0.000001555385 -1429.20752862598 -0.000000030458 -1429.20752862792 -0.000000001937 -1429.20752862824 -0.000000000316 -1429.20752862822 0.000000000020 -1429.20752862823 -0.000000000011 -1429.20752863 19 1.424702535339e+03 -7.344126949204e+03 2.496956476680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25067982e-01 -1.65864440e+00 5.12017914e-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 36 37 38 16 8 8 8 8 8 8 6 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 0.018960912 0.008511805 -0.058794627 -0.003809091 -0.010011143 0.008304852 -0.019859430 -0.022947139 0.018146584 0.008350787 0.023787586 -0.012980386 0.026687644 0.022820188 -0.010961449 -0.000247022 0.004780911 -0.001202658 -0.045246409 0.066534847 -0.007257881 0.003932042 0.001859331 0.006839843 -0.005078161 0.005776323 0.005681678 0.004026088 -0.000859182 0.015384930 -0.004623653 -0.000098804 0.005906569 0.007216936 -0.022821111 0.022133276 -0.004873865 -0.014450463 0.005676402 -0.007042027 0.001053031 -0.000610418 -0.001346347 -0.000312931 0.000173222 0.003751255 0.002407144 -0.001803936 0.016004606 -0.009180436 -0.001107939 -0.011218269 -0.007056819 0.003671624 0.008620616 -0.010030933 0.000886605 -0.016030402 0.012780633 -0.000195919 -0.009678059 -0.009741768 0.003880998 0.031901491 -0.037728846 0.003127960 0.001445301 -0.001365914 -0.011101967 0.002480288 -0.006211863 -0.000107007 -0.010989096 0.000069244 -0.005326967 0.007075693 -0.002416328 0.004797154 -0.000626666 0.000988777 -0.000187834 -0.005695799 0.005270690 0.001205105 0.000266070 0.001384861 -0.000688465 0.001265058 0.003739041 0.002561020 -0.001556151 -0.003864740 0.003749244 0.000765234 0.003748203 -0.000268403 0.002614728 -0.002489813 0.000036876 -0.000396776 -0.001093072 0.000313577 -0.000906691 -0.001356175 0.000468261 0.001958216 -0.002746705 -0.001776958 0.002607167 -0.001893869 0.002028503 -0.000706217 0.003165439 -0.000601470 0.066534847 0.013335887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.23605789495 -1429.23654849272 -0.000490597774 -1429.23652445655 0.000024036170 -1429.23655727930 -0.000032822755 -1429.23675124486 -0.000193965554 -1429.23674940203 0.000001842829 -1429.23675123446 -0.000001832428 -1429.23675679227 -0.000005557811 -1429.23675712611 -0.000000333845 -1429.23675712771 -0.000000001595 -1429.23675712833 -0.000000000619 -1429.23675712843 -0.000000000101 -1429.23675712844 -0.000000000007 -1429.23675713 13 1.423394218890e+03 -7.251214938106e+03 2.451249581723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101710 -18.834255 -18.829461 -18.802789 -18.769368 -18.763435 -18.757754 -10.037744 -10.014881 -10.004798 -10.003172 -9.994035 -9.971937 -9.965778 -9.964755 -9.947910 -9.943063 -9.939169 -9.938388 -9.934989 -9.933898 -9.922705 -7.702849 -5.726110 -5.721525 -5.711710 -1.020850 -1.006082 -0.971444 -0.954052 -0.941899 -0.927956 -0.817491 -0.782970 -0.766626 -0.717605 -0.710943 -0.699219 -0.687794 -0.677381 -0.613547 -0.607916 -0.601112 -0.580420 -0.565255 -0.543457 -0.519608 -0.500278 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22730 0.97847 1.00729 1.08249 0.85822 1.79402 1.80591 1.79472 0.21167 0.20965 0.21187 0.64229 0.79704 0.64766 0.42432 0.75186 0.52500 1.13234 0.85934 0.93853 0.92538 1.00040 1.17549 1.24840 0.20799 0.36900 0.43672 1.13234 0.85945 0.94422 0.91723 1.18083 1.11775 1.14036 0.39068 0.34580 0.41434 1.13236 0.85946 0.94396 0.92647 1.28736 1.01343 1.13470 0.48093 0.26230 0.39442 1.13235 0.85947 0.94483 0.91472 1.14694 1.10804 1.18388 0.41927 0.34880 0.38159 1.13240 0.85924 0.95365 0.90279 1.06421 1.12795 1.22673 0.23492 0.29544 0.45481 1.13255 0.85912 0.98029 0.85501 1.24782 1.09228 1.03029 0.39139 0.23868 0.36746 1.17447 0.81403 0.74193 0.57766 0.85486 0.82653 0.85815 0.01736 0.11911 0.12765 1.17446 0.81401 0.73828 0.60577 0.90168 0.76617 0.86987 0.16227 0.07634 0.06044 1.17446 0.81408 0.74320 0.53851 0.85250 0.80372 0.88468 0.12197 0.05767 0.07981 1.17452 0.81391 0.72385 0.80014 0.84560 0.79186 0.88105 0.19883 0.17194 0.12622 1.17435 0.81416 0.71796 0.79075 0.89681 0.90622 0.83837 0.25304 0.18431 0.15430 1.17448 0.81399 0.77753 0.31195 0.75076 0.95929 0.81241 -0.07183 -0.17445 0.18125 1.17423 0.81404 0.74085 0.55722 0.90527 0.92874 0.83198 0.13504 0.14929 0.26708 1.17425 0.81386 0.74496 0.47952 0.90956 0.90325 0.83012 -0.10800 -0.19587 0.21497 1.17432 0.81408 0.74581 0.57164 0.92368 0.91517 0.79733 0.11179 0.14274 0.23906 1.17442 0.81369 0.77004 0.37037 0.92126 0.80831 0.80501 -0.03840 -0.00390 0.18050 1.17437 0.81399 0.75146 0.57525 0.92715 0.92833 0.75865 0.06565 0.11829 0.24201 1.17448 0.81388 0.76524 0.36466 0.90910 0.92380 0.71967 -0.19345 -0.07593 0.19146 1.17432 0.81407 0.74805 0.56457 0.94292 0.88819 0.80830 0.23346 0.05138 0.25312 1.17417 0.81430 0.72204 0.74210 0.91966 0.89415 0.92668 0.22729 0.17952 0.20813 1.17463 0.81390 0.80221 0.24450 0.76352 0.91573 0.76660 0.14270 0.08279 0.16705 0.51664 0.22681 0.51345 0.21237 0.51510 0.23035 0.50993 0.17401 0.50757 0.21750 0.50697 0.20477 0.47423 0.15916 0.48261 0.15420 0.47222 0.16574 0.50852 0.21073 0.51048 0.22926 0.51583 0.23420 0.50949 0.23466 0.50563 0.25233 0.50573 0.25232 0.50984 0.24702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O O O C 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 0.289149 -0.293605 -0.443017 -0.435380 -0.439890 -0.252134 -0.194877 -0.111738 -0.169297 -0.070588 -0.527914 -0.730256 0.464619 -0.503728 0.233385 -0.435603 0.198683 -0.355158 0.407093 -0.478395 -0.808039 0.126358 0.256545 0.274186 0.254551 0.316060 0.274930 0.288268 0.366611 0.363189 0.362035 0.280756 0.260260 0.249974 0.255851 0.242033 0.241950 0.243134 0.00000 -5.71613354e-01 -1.82838060e+00 4.93197367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4529 -4.6473 1.2536 5.0279 -148.2271 -134.5995 -145.7199 24.5449 -3.9762 4.4322 -5.3782 8.2493 -2.8710 24.5449 -3.9762 4.4322 -284.1458 -24.7169 53.1740 31.4861 -137.0092 47.8532 -57.6988 16.1459 46.9336 5.9654 -11190.5098 -1590.8593 -824.2280 219.8862 -36.1073 309.1001 89.8145 53.6672 61.5276 -2121.9173 -1959.7898 -407.3063 100.4528 7.6367 22.9942 0 -1429.2367571 3.434E-9 1.377E-4 -3.9985946,6.1331418,-2.1345472,18.2485533,-2.9562148,3.2952187 C01 [X(C15H16O6S1)] -0.5716134 -1.8283806 0.4931974 @ -0.000125966 0.000008478 -0.000036393 0.000221498 0.000232501 -0.000232907 0.000056277 0.000021928 -0.000012015 -0.000025867 -0.000099656 0.000075042 -0.000084594 0.000147346 -0.000113388 -0.000143733 0.000029610 -0.000149472 0.000159594 -0.000335286 -0.000286477 0.000147536 0.000128209 -0.000208198 0.000011800 -0.000074438 -0.000032266 -0.000425732 -0.000399773 0.000008701 -0.000114563 -0.000083793 0.000227109 0.000303674 -0.000007138 0.000427596 -0.000285407 0.000093836 0.000003844 0.000192490 0.000036453 -0.000016466 0.000006915 0.000046781 -0.000010149 0.000123978 -0.000063347 0.000051091 -0.000052203 -0.000183517 -0.000048485 0.000042312 0.000045686 -0.000014645 -0.000110541 0.000047530 -0.000027807 0.000071934 -0.000101274 -0.000217436 0.000125960 0.000092465 0.000019816 -0.000047192 0.000286909 0.000664144 -0.000012217 0.000021183 0.000044424 -0.000021422 0.000076644 0.000017711 0.000079484 0.000049874 0.000075705 -0.000011461 -0.000017493 -0.000049690 -0.000049853 0.000065314 -0.000033737 0.000011464 0.000044252 -0.000045882 -0.000002235 -0.000012969 -0.000020493 0.000029865 -0.000048167 -0.000038622 0.000034697 -0.000032852 -0.000024970 -0.000002302 -0.000046872 -0.000014647 -0.000048454 0.000016738 0.000018120 -0.000006453 -0.000001164 0.000018610 0.000008869 0.000022136 -0.000053325 -0.000018897 0.000015153 0.000021332 -0.000029443 0.000010223 0.000010206 -0.000009816 -0.000031507 0.000004019 308.2218999999998 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000216385 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2218999999998 0 1 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6240.inp" -scrdir="/scratch/" chk=000216385-Freq.chk nprocshared=4 mem=3GB #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 000216385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 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| 0.000724 0.000176 0.085153 0.027766 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.943540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1947.3344037221 260 604 260 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2218999999998 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740278 0.000000 3.996145 2.822131 0.000000 3.193341 3.708097 3.791058 0.000000 3.279825 4.759105 3.773704 2.866320 0.000000 6.818462 4.865365 6.665650 6.098757 8.592083 0.000000 9.025974 7.174133 8.832336 8.024695 10.683970 2.309574 0.000000 3.306072 3.048675 1.467998 2.516505 2.489881 6.784014 8.922507 0.000000 2.867902 2.458141 2.483754 1.476048 3.113256 5.529262 7.643377 1.557169 0.000000 2.857630 3.722040 2.500431 3.093265 1.463726 7.981480 10.175709 1.556892 2.608113 0.000000 1.862648 1.495875 3.128740 2.391908 3.765743 5.166150 7.396719 2.603624 1.544760 3.123844 0.000000 1.900099 3.244175 3.082445 3.744009 2.492952 7.905570 10.176423 2.580190 3.129565 1.538454 2.838655 0.000000 3.951626 1.410037 3.766437 4.519427 6.047367 3.668141 5.961559 4.160823 3.346449 5.060304 2.506585 4.652950 0.000000 4.622602 2.489032 4.553324 4.425459 6.532440 2.376954 4.685456 4.699225 3.542027 5.771537 2.952524 5.575952 1.409186 0.000000 6.674256 4.252137 6.208943 6.890464 8.807110 2.466067 4.148923 6.776679 5.875718 7.850266 5.210994 7.490099 2.845664 2.486510 0.000000 4.907589 2.389488 4.430616 5.880046 7.114348 4.205181 6.338752 5.159043 4.618636 5.967220 3.757861 5.398199 1.421947 2.463274 2.465297 0.000000 5.966100 3.746980 5.716900 5.741917 7.932403 1.394567 3.586100 6.014484 4.903296 7.145461 4.355432 6.930198 2.422860 1.411080 1.427174 2.811950 0.000000 6.184403 3.683060 5.616602 6.910369 8.407005 3.734154 5.570147 6.371699 5.718468 7.297082 4.929903 6.784723 2.437812 2.836279 1.425997 1.399576 2.436132 0.000000 8.098100 5.711585 7.571368 8.193359 10.226814 2.862001 3.675425 8.166887 7.243067 9.288648 6.630139 8.949930 4.304092 3.796802 1.459874 3.825034 2.481719 2.550452 0.000000 8.724134 6.476872 8.289297 8.427179 10.726419 2.469583 2.430863 8.727794 7.659064 9.925183 7.166530 9.703653 5.084523 4.224948 2.451449 4.915371 2.815086 3.783198 1.383278 0.000000 9.063797 6.623899 8.405606 9.459487 11.283749 4.374595 4.948815 9.172534 8.399980 10.231817 7.720514 9.791439 5.268002 5.061593 2.576096 4.423001 3.870374 3.023435 1.512616 2.518236 0.000000 8.233761 6.204517 7.966585 7.541278 10.049989 1.466032 1.244523 8.183990 6.973345 9.412585 6.609696 9.318296 4.913930 3.746887 2.908341 5.157485 2.493099 4.332231 2.507865 1.457321 3.888353 0.000000 4.280566 4.038843 2.054696 2.735598 2.657846 7.244013 9.254154 1.105262 2.175470 2.160918 3.532409 3.505341 5.008136 5.365733 7.444487 6.024578 6.615302 7.149248 8.773532 9.236263 9.820395 8.610830 0.000000 3.823876 2.628449 2.631976 2.134884 4.104053 4.770145 6.816669 2.167568 1.111100 3.536885 2.163087 4.103621 3.076357 3.001578 5.250770 4.340616 4.234102 5.257008 6.541672 6.878836 7.741708 6.169205 2.503473 0.000000 3.824220 4.475594 2.669753 4.078330 2.049013 8.817310 11.012773 2.157876 3.528576 1.104354 4.117820 2.153752 5.792517 6.599131 8.531552 6.545244 7.929139 7.878469 9.958726 10.658671 10.815348 10.218453 2.455895 4.314937 0.000000 2.397366 2.146165 4.128122 2.563231 4.502154 4.548033 6.689784 3.547994 2.187157 4.100915 1.102387 3.801585 2.616661 2.600501 4.946390 3.950812 3.927330 4.917341 6.284909 6.668516 7.481808 5.988398 4.346001 2.540102 5.141335 0.000000 2.483359 2.952837 2.802345 4.452345 3.450429 7.802552 10.106322 2.863928 3.515403 2.202494 3.089023 1.102373 4.303401 5.428240 7.057941 4.791250 6.693839 6.189810 8.505363 9.381425 9.212321 9.154709 3.852001 4.301487 2.501632 4.112088 0.000000 2.421627 4.258057 4.081118 4.489008 2.690420 8.903603 11.166723 3.528404 4.114312 2.176654 3.788337 1.101183 5.653453 6.584281 8.474259 6.336329 7.934490 7.726865 9.931080 10.700579 10.737814 10.317818 4.322560 5.138921 2.514872 4.645881 1.799746 0.000000 3.597521 1.976108 0.996782 3.957900 4.210003 6.124700 8.358946 2.016871 2.524673 2.879644 2.662183 2.963880 2.925092 3.902931 5.443095 3.500423 5.053205 4.749733 6.839769 7.643045 7.628660 7.414082 2.863330 2.661208 3.224682 3.647658 2.482099 4.016182 0.000000 4.134219 4.441690 4.035114 0.991031 3.116912 6.430166 8.218569 2.757482 2.028652 3.486583 3.264130 4.432979 5.166090 4.961214 7.383911 6.515964 6.197377 7.483595 8.629811 8.779082 9.925692 7.826891 2.566300 2.357628 4.316461 3.440915 5.126297 5.158629 4.394222 0.000000 2.868972 4.499671 4.039367 2.122625 0.997917 7.995116 10.035234 2.640398 2.715577 2.001875 3.277792 2.725142 5.704917 6.033070 8.403309 6.885095 7.430791 8.125224 9.800320 10.214864 10.932149 9.458474 2.900902 3.739979 2.873390 3.825267 3.740278 3.030422 4.340404 2.518542 0.000000 4.435052 2.814350 4.602610 3.646448 6.061968 2.547107 4.715695 4.427194 3.054768 5.518886 2.703508 5.498242 2.210311 1.092866 3.454284 3.474410 2.151928 3.928028 4.633553 4.805765 5.996799 4.012868 4.980556 2.502246 6.426477 2.140377 5.562207 6.486375 4.125472 4.127470 5.458041 0.000000 4.853416 2.567678 4.320202 6.255679 7.048748 5.297562 7.424750 5.188324 4.929230 5.791997 4.033320 5.074888 2.172250 3.441468 3.463254 1.093334 3.904917 2.181122 4.727138 5.906625 5.084285 6.233871 6.115425 4.824122 6.245446 4.439023 4.299094 5.931622 3.349998 6.925402 6.943864 4.370200 0.000000 6.996046 4.544000 6.320432 7.928586 9.255111 4.637065 6.240377 7.208643 6.687390 8.069792 5.877952 7.480847 3.426436 3.930450 2.182669 2.155133 3.433126 1.094228 2.795737 4.164040 2.673823 4.998400 7.997167 6.252560 8.566550 5.928565 6.774696 8.375633 5.442202 8.506942 9.035225 5.022253 2.504168 0.000000 9.805671 7.561721 9.332797 9.477591 11.810103 3.441519 2.685693 9.796634 8.733869 11.011163 8.257792 10.792710 6.164369 5.316394 3.458114 5.916207 3.907503 4.701365 2.161434 1.093435 2.745873 2.159411 10.278128 7.930245 11.733870 7.741322 10.454708 11.787671 8.696420 9.800726 11.293019 5.866001 6.866137 4.913420 0.000000 8.898012 6.606142 8.598834 9.655611 11.348298 4.880672 5.624508 9.354617 8.591072 10.278683 7.735892 9.678160 5.312742 5.282242 2.886584 4.338686 4.224315 3.003440 2.172192 3.252899 1.106295 4.539427 10.099000 8.055871 10.873061 7.497179 9.067018 10.558496 7.744838 10.214643 10.996658 6.265588 4.867820 2.466045 3.518583 0.000000 9.170673 6.596298 8.074266 9.550181 11.207135 4.883019 5.619307 8.985943 8.381889 10.070396 7.808716 9.687723 5.310191 5.282606 2.887167 4.334187 4.227262 2.998132 2.172342 3.251658 1.106182 4.538257 9.597534 7.698705 10.554480 7.719380 9.027893 10.649244 7.334707 9.974883 10.946643 6.261525 4.865798 2.460121 3.515740 1.780208 0.000000 10.076260 7.659955 9.414178 10.342902 12.278617 4.884520 4.947256 10.158373 9.339164 11.259387 8.698632 10.852291 6.282518 5.940605 3.496565 5.506624 4.649715 4.108794 2.168269 2.621660 1.101505 4.078966 10.764064 8.632011 11.855414 8.395579 10.295476 11.805537 8.666202 10.771876 11.897929 6.801500 6.185648 3.764505 2.383417 1.786970 1.786824 0.000000 C15H16O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2218999999998 AuxInfo=1/0/N:21,16,18,20,14,12,19,13,15,10,17,22,8,9,11,5,7,3,4,2,6,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.3,12.3,17.1/rA:38SOOOOOO1CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s2s9;s1s10;s2;s13;;s13;s6s14s15;s15s16;s15;s19;s19;s6s7s20;s8;s9;s10;s11;s12;s12;s3;s4;s5;s14;s16;s18;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5977872 0.1160070 0.1069799 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= 14196 NPrTT= 72140 LenC2= 11822 LenP2D= 37106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.07D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1428.84566912443 -1428.69073507661 0.154934047815 -1429.03099949516 -0.340264418550 -1428.89467669058 0.136322804584 -1429.20307632415 -0.308399633576 -1429.23257930780 -0.029502983650 -1429.23583854447 -0.003259236666 -1429.23671342174 -0.000874877274 -1429.23678237420 -0.000068952452 -1429.23679536442 -0.000012990226 -1429.23659216634 0.000203198083 -1429.23659638438 -0.000004218040 -1429.23659377114 0.000002613235 -1429.23659746853 -0.000003697390 -1429.23659753449 -0.000000065960 -1429.23659753989 -0.000000005396 -1429.23659754005 -0.000000000162 -1429.23659754008 -0.000000000031 -1429.23659754009 -0.000000000006 -1429.23659754 19 1.423394795281e+03 -7.251215497704e+03 2.451249701161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 6.93D+02 1.69D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.76D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 8.72D-01 8.32D-02. 114 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 4.92D-04 1.59D-03. 87 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.03D-07 2.98D-05. 14 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.53D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.21D-15 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.834 -24.039 206.461 -8.313 -2.845 124.270 530.898 -100.897 465.409 -20.368 -17.427 214.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5461.600S 2017-11-22T14:03:11.000+01:00 -88.10169 -18.83424 -18.82946 -18.80281 -18.76937 -18.76344 -18.75776 -10.03775 -10.01486 -10.00480 -10.00317 -9.99404 -9.97193 -9.96577 -9.96475 -9.94791 -9.94306 -9.93915 -9.93839 -9.93499 -9.93390 -9.92271 -7.70283 -5.72609 -5.72151 -5.71169 -1.02085 -1.00608 -0.97145 -0.95405 -0.94190 -0.92796 -0.81749 -0.78297 -0.76661 -0.71760 -0.71094 -0.69922 -0.68780 -0.67738 -0.61355 -0.60792 -0.60111 -0.58042 -0.56526 -0.54346 -0.51960 -0.50028 -0.49726 -0.49197 -0.47269 -0.46781 -0.44928 -0.43043 -0.42897 -0.42724 -0.42006 -0.41706 -0.41142 -0.39845 -0.39804 -0.39164 -0.38006 -0.37789 -0.37530 -0.36898 -0.36289 -0.35362 -0.34751 -0.34214 -0.33548 -0.31989 -0.31196 -0.31061 -0.30642 -0.29431 -0.28250 -0.26766 -0.25923 -0.24564 -0.24182 -0.23734 -0.22299 -0.21632 -0.21160 -0.10891 -0.06600 -0.04869 -0.02092 -0.01515 0.00027 0.01970 0.03384 0.04659 0.05094 0.06782 0.07229 0.08102 0.08403 0.09216 0.10023 0.10747 0.11209 0.11464 0.11900 0.12383 0.13227 0.13740 0.14144 0.14503 0.14570 0.15054 0.15637 0.15749 0.17168 0.18190 0.18925 0.19231 0.19373 0.20656 0.21397 0.21791 0.21953 0.22245 0.22913 0.24675 0.25482 0.26560 0.27303 0.28048 0.28359 0.28824 0.29532 0.30193 0.31575 0.31821 0.32245 0.32375 0.33820 0.34077 0.34340 0.35201 0.35653 0.36236 0.36554 0.36879 0.37977 0.38307 0.38844 0.39206 0.39709 0.39761 0.40168 0.40936 0.41986 0.43937 0.44692 0.45379 0.46071 0.46577 0.47062 0.48861 0.50123 0.51140 0.52238 0.53021 0.54713 0.55349 0.57125 0.57716 0.59302 0.59650 0.60339 0.62087 0.63320 0.64171 0.66572 0.68092 0.69329 0.72456 0.73339 0.73972 0.74602 0.75237 0.77702 0.80556 0.81300 0.81628 0.83238 0.83558 0.83996 0.85644 0.86547 0.87723 0.88512 0.88639 0.92126 0.93206 0.94540 0.95760 0.96728 0.97652 0.98826 0.99708 1.00748 1.01696 1.03481 1.04612 1.04839 1.05550 1.06368 1.08094 1.10911 1.11335 1.12904 1.14205 1.15015 1.17071 1.18043 1.19765 1.22100 1.25053 1.29434 1.30869 1.32088 1.33110 1.38161 1.43972 1.61711 1.65987 1.72613 1.73445 1.76088 1.81078 5.13619 5.14910 5.22247 7.44587 22.23828 22.40839 22.43812 22.48704 22.51863 22.54672 22.55120 22.56478 22.59893 22.60590 22.62262 22.64769 22.70014 22.71031 22.76151 41.47079 41.49733 41.50441 41.53321 41.54783 41.55085 191.69536 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O O O C 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 0.288984 -0.293694 -0.443068 -0.435358 -0.439910 -0.252136 -0.194876 -0.111800 -0.169526 -0.070206 -0.527457 -0.730431 0.464716 -0.503875 0.233429 -0.435578 0.198704 -0.355042 0.406994 -0.478391 -0.808073 0.126359 0.256561 0.274176 0.254502 0.316034 0.274918 0.288260 0.366606 0.363203 0.362038 0.280724 0.260277 0.249960 0.255838 0.242033 0.241959 0.243147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O O O C C C C C C C C C C C C C C C 0.288984 -0.293694 -0.076462 -0.072155 -0.077872 -0.252136 -0.194876 0.144761 0.104650 0.184296 -0.211423 -0.167254 0.464716 -0.223152 0.233429 -0.175300 0.198704 -0.105081 0.406994 -0.222553 -0.080934 0.126359 0.00000 -5.81467077e-01 -1.87532522e+00 2.40797280e-01 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