Gaussian 09 GINC-KIMIK2074 CBGUSER 000285199 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2110999999998 0 1 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12155.inp" -scrdir="/scratch/" chk=000285199.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 000285199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 20 20 20 2 3 7 10 13 19 9 13 22 13 23 16 19 34 11 12 21 14 15 24 25 26 27 28 29 17 30 18 31 17 18 32 33 20 35 36 37 1.4377 1.454 1.7537 1.7044 1.2258 1.2098 1.4958 1.3983 1.0129 1.4138 1.027 1.4222 1.4255 1.0238 1.5318 1.5312 1.1272 1.403 1.404 1.0961 1.0945 1.0986 1.0975 1.0966 1.0951 1.3933 1.1019 1.3884 1.0983 1.4055 1.4185 1.0968 1.0863 1.5015 1.0987 1.1048 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 9 9 13 1 1 13 16 16 19 6 6 6 11 11 12 1 1 14 9 9 9 24 24 25 9 9 9 27 27 28 4 4 6 10 10 17 10 10 18 8 8 17 14 14 16 15 15 16 5 5 8 19 19 19 35 35 36 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 20 20 20 3 7 10 7 10 10 13 22 22 13 23 23 19 34 34 11 12 21 12 21 21 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 8 20 20 35 36 37 36 37 37 119.4622 107.8781 112.0394 99.9849 109.689 106.3326 119.9015 116.9641 121.5958 122.4572 117.8164 119.5819 126.3508 115.7311 117.9177 109.9881 108.4797 107.526 111.6793 109.3281 109.7459 121.061 119.3637 119.5632 110.9691 112.673 111.1447 107.3328 107.0383 107.4146 111.349 110.6424 112.6109 107.2955 107.5013 107.189 123.0624 119.864 117.0146 120.618 120.0143 119.3646 120.7594 119.6927 119.5467 122.7611 117.0164 120.2225 119.5374 119.8339 120.628 119.299 119.8044 120.8964 122.2727 124.4355 113.2918 112.7148 109.6901 112.755 106.5978 108.0961 106.6291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 7 7 13 13 13 22 22 22 9 9 22 22 1 1 23 23 19 19 34 34 16 16 34 34 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 1 1 15 15 1 1 14 14 10 10 30 30 10 10 31 31 8 8 18 18 8 8 17 17 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 13 23 13 23 13 23 14 15 14 15 14 15 11 12 21 11 12 21 4 7 4 7 4 6 4 6 17 18 17 18 5 20 5 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 33 35 36 37 35 36 37 61.2544 -114.3541 -173.1865 11.205 -59.1027 125.2888 -37.3279 141.4005 -172.4355 6.2929 80.3015 -100.9701 -99.281 138.3058 19.6793 66.8017 -55.6115 -174.238 -6.8689 175.9328 -172.2919 10.5099 9.1657 -173.5418 -175.3007 1.9918 0.2932 -179.6494 -179.9281 0.1292 -0.1024 179.8859 -179.8768 0.1116 178.3197 -61.2908 59.3289 -61.1792 59.2103 179.83 60.4697 -179.1408 -58.5211 -56.4354 -175.6677 64.399 -177.8145 62.9532 -56.9801 60.7783 -58.454 -178.3873 178.4832 -2.1496 -0.2427 179.1245 -178.5766 1.0198 0.1711 179.7675 0.1386 179.8236 -179.2327 0.4522 0.0025 179.8526 -179.5945 0.2556 -179.9036 0.414 0.0373 -179.6451 179.8367 -0.0117 -0.1075 -179.956 118.477 -0.1238 -118.7896 -61.511 179.8882 61.2224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63305 LenC2= 10449 LenP2D= 32258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.13D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00343 0.00351 0.00549 0.00769 0.00862 0.01048 0.01283 0.01354 0.01372 0.01398 0.01642 0.01784 0.01813 0.01950 0.01954 0.02045 0.02069 0.02115 0.02132 0.02149 0.02165 0.03761 0.03948 0.04995 0.05226 0.05470 0.05545 0.05626 0.05631 0.06022 0.07158 0.07518 0.09465 0.11346 0.13256 0.14279 0.15535 0.15923 0.15970 0.15986 0.15996 0.15998 0.16000 0.16000 0.16002 0.16004 0.16013 0.16028 0.16138 0.16276 0.16345 0.17205 0.17897 0.18945 0.20109 0.21844 0.21989 0.22541 0.23093 0.23639 0.24121 0.24848 0.24974 0.25048 0.25893 0.26761 0.29272 0.29675 0.30603 0.31682 0.32253 0.32503 0.33135 0.33171 0.33807 0.33849 0.33854 0.33863 0.33876 0.33968 0.34082 0.34127 0.34212 0.34308 0.34643 0.35287 0.36736 0.40490 0.41540 0.41791 0.43074 0.43622 0.43740 0.44116 0.44729 0.45543 0.45815 0.46287 0.47373 0.54350 0.62327 0.92487 0.98010 0.98486 RFO step: Lambda=-1.31416000D-07. 1 2 3 0.00126193 0.00000117 0.00000000 0.00000055 0.00000020 0.00000020 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 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 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 3.05241 3.07921 3.48939 3.54562 2.39626 2.38582 2.80373 2.61902 1.93042 2.66660 1.94039 2.68143 2.65384 1.93367 2.92313 2.91382 2.08765 2.65174 2.65487 2.08909 2.09101 2.08489 2.08673 2.08662 2.09375 2.66361 2.06501 2.65657 2.06790 2.69119 2.69188 2.06099 2.07299 2.88751 2.08977 2.07693 2.08975 2.11222 1.92854 1.92615 1.74387 1.89179 1.83595 2.11820 2.05624 2.10300 2.12101 1.93401 2.18170 2.24924 2.01317 2.02078 1.93743 1.91265 1.84093 1.96109 1.89190 1.91585 2.08863 2.03385 2.15978 1.92679 1.93805 1.92492 1.88631 1.89047 1.89606 1.93984 1.92160 1.94159 1.89088 1.89368 1.87426 2.16347 2.12116 1.99780 2.06493 2.10302 2.11505 2.05245 2.10319 2.12737 2.14372 2.04350 2.09595 2.08924 2.10918 2.08474 2.10401 2.08321 2.09596 2.15508 2.14688 1.98122 1.94228 1.89436 1.94383 1.89705 1.88765 1.89773 0.86364 -1.97025 3.10815 0.27426 -1.21513 2.23417 -0.59625 2.50087 -2.94621 0.15091 1.48412 -1.70195 -1.59511 2.51174 0.45045 1.43210 -0.74424 -2.80552 0.00690 -3.09340 -3.01728 0.16561 0.31168 -2.87010 3.10037 -0.08141 -0.00741 3.13751 3.13271 -0.00555 -0.00161 3.13982 3.14145 -0.00030 3.08488 -1.10648 0.99633 -1.04959 1.04223 -3.13815 1.07073 -3.12063 -1.01782 -1.00874 -3.10402 1.10351 3.11190 1.01661 -1.05904 1.00531 -1.08997 3.11756 3.09541 -0.06664 0.00167 3.12281 -3.09805 0.02351 -0.00293 3.11862 0.00173 3.13679 -3.11926 0.01580 0.00079 3.13721 -3.12047 0.01595 3.14126 0.00611 -0.00376 -3.13891 3.14084 0.00445 0.00248 -3.13391 2.07545 -0.01137 -2.09997 -1.06599 3.13038 1.04178 -0.00010 -0.00006 -0.00010 0.00008 0.00007 -0.00008 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00009 0.00000 0.00001 -0.00001 -0.00006 -0.00001 0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00212 0.00306 0.00322 0.00319 -0.00063 -0.00079 -0.00174 -0.00190 -0.00200 -0.00185 -0.00244 -0.00229 0.00002 0.00024 -0.00014 0.00008 -0.00004 -0.00040 0.00012 -0.00024 -0.00014 -0.00004 0.00000 -0.00042 -0.00032 -0.00029 -0.00036 -0.00026 -0.00022 -0.00050 -0.00053 -0.00048 -0.00039 -0.00041 -0.00037 -0.00043 -0.00046 -0.00041 -0.00057 -0.00041 -0.00013 0.00003 0.00044 0.00031 0.00001 -0.00012 0.00015 0.00023 -0.00001 0.00007 0.00008 -0.00009 0.00021 0.00003 0.00016 0.00009 -0.00006 -0.00014 -0.00027 -0.00009 -0.00006 0.00012 -0.00176 -0.00167 -0.00179 -0.00140 -0.00131 -0.00142 3.05233 3.07912 3.48936 3.54588 2.39634 2.38572 2.80374 2.61902 1.93042 2.66645 1.94038 2.68152 2.65388 1.93367 2.92302 2.91384 2.08769 2.65168 2.65488 2.08910 2.09103 2.08489 2.08673 2.08662 2.09378 2.66365 2.06501 2.65661 2.06789 2.69116 2.69186 2.06099 2.07299 2.88744 2.08979 2.07695 2.08976 2.11200 1.92869 1.92615 1.74372 1.89179 1.83625 2.11816 2.05634 2.10305 2.12069 1.93380 2.18212 2.24923 2.01311 2.02085 1.93749 1.91241 1.84108 1.96107 1.89191 1.91590 2.08870 2.03368 2.15987 1.92678 1.93815 1.92484 1.88635 1.89041 1.89607 1.93992 1.92160 1.94157 1.89086 1.89366 1.87424 2.16339 2.12110 1.99794 2.06487 2.10301 2.11512 2.05242 2.10320 2.12738 2.14371 2.04347 2.09601 2.08924 2.10920 2.08473 2.10396 2.08320 2.09601 2.15508 2.14692 1.98119 1.94225 1.89444 1.94398 1.89695 1.88756 1.89771 0.86518 -1.96844 3.10941 0.27578 -1.21384 2.23573 -0.59614 2.50057 -2.94579 0.15092 1.48457 -1.70190 -1.59312 2.51388 0.45257 1.43516 -0.74102 -2.80233 0.00626 -3.09419 -3.01902 0.16371 0.30968 -2.87194 3.09792 -0.08370 -0.00739 3.13775 3.13257 -0.00547 -0.00165 3.13941 3.14157 -0.00055 3.08475 -1.10652 0.99633 -1.05002 1.04191 -3.13843 1.07037 -3.12089 -1.01804 -1.00924 -3.10455 1.10303 3.11151 1.01620 -1.05941 1.00489 -1.09043 3.11715 3.09484 -0.06705 0.00155 3.12284 -3.09761 0.02382 -0.00292 3.11851 0.00188 3.13701 -3.11927 0.01586 0.00087 3.13712 -3.12026 0.01599 3.14142 0.00620 -0.00382 -3.13905 3.14057 0.00436 0.00242 -3.13379 2.07369 -0.01304 -2.10175 -1.06738 3.12907 1.04036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.005717 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275093e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 20 20 20 2 3 7 10 13 19 9 13 22 13 23 16 19 34 11 12 21 14 15 24 25 26 27 28 29 17 30 18 31 17 18 32 33 20 35 36 37 1.6153 1.6294 1.8465 1.8763 1.268 1.2625 1.4837 1.3859 1.0215 1.4111 1.0268 1.4189 1.4044 1.0233 1.5469 1.5419 1.1047 1.4032 1.4049 1.1055 1.1065 1.1033 1.1042 1.1042 1.108 1.4095 1.0928 1.4058 1.0943 1.4241 1.4245 1.0906 1.097 1.528 1.1059 1.0991 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 7 9 9 13 1 1 13 16 16 19 6 6 6 11 11 12 1 1 14 9 9 9 24 24 25 9 9 9 27 27 28 4 4 6 10 10 17 10 10 18 8 8 17 14 14 16 15 15 16 5 5 8 19 19 19 35 35 36 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 20 20 20 3 7 10 7 10 10 13 22 22 13 23 23 19 34 34 11 12 21 12 21 21 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 6 7 7 17 30 30 18 31 31 17 18 18 16 32 32 16 33 33 8 20 20 35 36 37 36 37 37 121.0215 110.4974 110.3604 99.9166 108.3915 105.192 121.3642 117.8138 120.4933 121.5248 110.8108 125.0024 128.8717 115.3459 115.7824 111.0066 109.5866 105.4773 112.3622 108.3976 109.77 119.6696 116.5311 123.7463 110.3972 111.042 110.29 108.0777 108.3159 108.6362 111.1449 110.0996 111.245 108.3395 108.4998 107.3872 123.9576 121.5336 114.4655 118.312 120.4941 121.1833 117.5968 120.5036 121.8892 122.8264 117.0841 120.0892 119.7047 120.8474 119.4469 120.5507 119.3589 120.0898 123.4771 123.0073 113.5156 111.2842 108.5386 111.373 108.6931 108.1543 108.7319 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 3 3 10 10 2 2 3 3 7 7 13 13 13 22 22 22 9 9 22 22 1 1 23 23 19 19 34 34 16 16 34 34 6 6 6 12 12 12 21 21 21 6 6 6 11 11 11 21 21 21 1 1 15 15 1 1 14 14 10 10 30 30 10 10 31 31 8 8 18 18 8 8 17 17 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 13 23 13 23 13 23 14 15 14 15 14 15 11 12 21 11 12 21 4 7 4 7 4 6 4 6 17 18 17 18 5 20 5 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 17 30 17 30 18 31 18 31 16 32 16 32 16 33 16 33 14 32 14 32 15 33 15 33 35 36 37 35 36 49.4827 -112.8872 178.0838 15.7139 -69.6218 128.0083 -34.1625 143.2894 -168.8052 8.6467 85.0336 -97.5146 -91.3929 143.9118 25.809 82.0536 -42.6417 -160.7445 0.3952 -177.2389 -172.8772 9.4887 17.8578 -164.4444 177.6379 -4.6644 -0.4247 179.7662 179.4912 -0.3179 -0.0925 179.8983 179.9919 -0.0173 176.7509 -63.3967 57.0856 -60.1373 59.7152 -179.8026 61.3485 -178.7991 -58.3168 -57.7963 -177.8475 63.2266 178.2987 58.2475 -60.6785 57.6003 -62.4509 178.6231 177.3539 -3.8182 0.0959 178.9238 -177.5051 1.3468 -0.168 178.684 0.099 179.7247 -178.7204 0.9052 0.045 179.7491 -178.79 0.9141 179.9811 0.3502 -0.2154 -179.8463 179.9567 0.2548 0.1421 -179.5598 118.9143 -0.6516 -120.3193 -61.0765 179.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2110999999998 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437736 0.000000 1.454026 2.497539 0.000000 3.001213 3.196378 4.302131 0.000000 6.809612 7.125947 7.780519 6.098741 0.000000 4.043029 4.485160 4.847756 2.308295 8.089507 0.000000 1.753708 2.586631 2.464538 2.286369 7.412656 2.397970 0.000000 5.925278 6.609190 6.530386 6.053639 2.310232 7.791414 6.664702 0.000000 5.280807 5.528456 6.243730 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7.644347 4.524761 3.932197 2.074505 3.378183 2.528996 2.066235 2.505447 8.790118 9.305632 7.926718 11.183313 11.336898 10.271687 9.563515 10.811774 10.937606 5.507273 4.642830 3.745633 2.291857 0.000000 8.722245 9.328340 9.281544 9.083092 3.176056 10.908394 9.597498 2.763227 11.444690 6.868896 12.473182 12.212795 9.771596 6.353531 6.317237 4.129401 5.003648 4.957389 2.187342 1.105860 10.632388 11.564406 10.308668 12.938753 13.319934 12.078121 11.627373 12.704902 13.061290 7.146203 7.086010 4.844047 4.769137 2.566102 0.000000 9.230070 9.731252 10.035791 8.984610 2.565279 10.866395 9.897107 3.371995 11.174067 7.374203 12.164228 11.905269 9.814297 6.583708 7.083846 4.669669 5.174506 5.795320 2.147236 1.099062 10.252855 11.623966 10.696676 12.485345 13.099445 11.799987 11.347911 12.251707 12.845925 7.194309 7.985659 4.685020 5.838701 3.574697 1.791631 0.000000 8.732715 9.513311 9.340626 8.687650 3.184368 10.311856 9.275395 2.754458 10.734259 6.863923 11.886183 11.318012 9.326037 6.355073 6.306256 4.122971 5.006770 4.944047 2.188449 1.105850 9.897042 10.966289 9.961566 12.284995 12.751236 11.635424 10.637192 11.748132 12.198453 7.146781 7.076949 4.852524 4.751182 2.549555 1.791060 1.792057 0.000000 0.4372148 0.1375886 0.1157200 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 12561 NPrTT= 63305 LenC2= 10267 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.03D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 231 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1328.46257289883 -1328.16317300068 0.299399898146 -1328.93316918446 -0.769996183773 -1329.03345773479 -0.100288550334 -1329.21279200489 -0.179334270105 -1329.24049882667 -0.027706821779 -1329.24377934040 -0.003280513725 -1329.24410589770 -0.000326557297 -1329.24418202188 -0.000076124179 -1329.24418401363 -0.000001991753 -1329.24411362077 0.000070392861 -1329.24411534314 -0.000001722376 -1329.24411456722 0.000000775919 -1329.24411555275 -0.000000985523 -1329.24411558659 -0.000000033841 -1329.24411558771 -0.000000001119 -1329.24411558783 -0.000000000128 -1329.24411558780 0.000000000030 -1329.24411558782 -0.000000000020 -1329.24411559 19 1.325764738744e+03 -6.571292359049e+03 2.191342771900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -9.58831615e-01 1.48802343e+00 2.24878116e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010040329 0.100794704 0.050438288 0.050799206 -0.035747022 -0.183177618 -0.000430269 -0.130303361 0.119901017 -0.029798435 0.025051174 -0.044996096 0.033211022 0.029855730 -0.059375783 -0.011342970 0.001298930 -0.011851785 0.035300563 0.037387378 0.020795314 0.002234305 0.002382208 -0.004180429 -0.007675753 -0.003043486 0.002560366 -0.059615210 0.034495117 0.000158829 -0.000775207 -0.000486468 -0.009487142 -0.004953114 0.006217548 0.001333844 0.030538444 -0.017007699 0.039105233 0.011327276 0.000813257 -0.014936573 0.007665886 -0.013693227 0.014428038 -0.018462804 0.003359948 0.008568621 0.001031017 0.008703130 -0.012133730 -0.000770136 0.004528194 -0.005541969 -0.022447062 -0.034929903 0.058779056 -0.016756900 0.010807040 -0.002805670 0.009590754 -0.008403982 0.008556864 0.004226056 -0.003967613 0.005075113 -0.006005698 -0.006224435 -0.002153363 0.001113487 0.006335966 -0.001768065 0.005171642 -0.002373922 0.006329301 -0.002142955 -0.002774709 -0.002424982 -0.004356989 -0.000644461 0.001899212 0.001811381 0.004871224 -0.002813618 0.006919933 -0.003839796 0.002762035 -0.004912362 -0.003129253 0.005124487 0.000840411 0.000877283 -0.002132948 0.000418499 -0.004308998 0.004511232 -0.004651717 -0.001293025 0.004315962 -0.000776128 0.001545996 -0.001553804 -0.001064216 -0.005205046 0.001235253 0.003226311 -0.001778213 0.000137222 0.001552062 -0.000170208 0.005318288 0.183177618 0.031435638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1329.32247196386 -1329.32253286490 -0.000060901041 -1329.32253123012 0.000001634780 -1329.32253346653 -0.000002236415 -1329.32264598191 -0.000112515383 -1329.32264613338 -0.000000151462 -1329.32264552203 0.000000611348 -1329.32264723638 -0.000001714350 -1329.32264736899 -0.000000132611 -1329.32264737252 -0.000000003530 -1329.32264737279 -0.000000000270 -1329.32264737283 -0.000000000046 -1329.32264737286 -0.000000000026 -1329.32264737 13 1.323904897761e+03 -6.459254361557e+03 2.136686165848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.314554 -18.770159 -18.766384 -18.757584 -18.735494 -14.063512 -14.043131 -14.030855 -10.037952 -10.027773 -9.981489 -9.960110 -9.948007 -9.939621 -9.935907 -9.931925 -9.921326 -9.919952 -9.898549 -9.887712 -7.904441 -5.924016 -5.923286 -5.921487 -0.987538 -0.971609 -0.960745 -0.886302 -0.885109 -0.858507 -0.824969 -0.804701 -0.729037 -0.710953 -0.705518 -0.686872 -0.643083 -0.627026 -0.596187 -0.587378 -0.563231 -0.544491 -0.536104 -0.522132 -0.509682 -0.490549 -0.452566 -0.447293 -0.431230 -0.428237 -0.424911 -0.415361 -0.407121 -0.401759 -0.398368 -0.389094 -0.387045 -0.375213 -0.366720 -0.363268 -0.362181 -0.357214 -0.349277 -0.340344 -0.336824 -0.330524 -0.313323 -0.305039 -0.295527 -0.267375 -0.255412 -0.251716 -0.246518 -0.242763 -0.235804 -0.222832 -0.221958 -0.221557 -0.214446 -0.094200 -0.081203 -0.060189 -0.044313 -0.016698 -0.010269 0.006263 0.026886 0.031553 0.041510 0.080296 0.080522 0.086069 0.093654 0.094605 0.109842 0.114661 0.116369 0.121619 0.127751 0.143911 0.147582 0.153481 0.157154 0.158618 0.164657 0.170769 0.176687 0.182659 0.185848 0.193470 0.194419 0.203000 0.208826 0.235881 0.236275 0.248219 0.256595 0.260340 0.265084 0.267531 0.272871 0.279603 0.283148 0.285039 0.293462 0.297669 0.314651 0.319387 0.324802 0.328087 0.334537 0.339878 0.347470 0.351063 0.353197 0.358644 0.366272 0.377988 0.379968 0.390000 0.393912 0.410105 0.411552 0.418454 0.433608 0.437911 0.446369 0.465852 0.473179 0.475696 0.488819 0.494825 0.504590 0.511524 0.542864 0.558936 0.567325 0.576205 0.596758 0.597892 0.617118 0.622022 0.628927 0.639047 0.647305 0.657519 0.671508 0.690475 0.709067 0.729480 0.743510 0.753658 0.762827 0.768943 0.780168 0.795731 0.807262 0.819126 0.826741 0.848547 0.856650 0.873193 0.889415 0.897089 0.920546 0.931554 0.940094 0.948114 0.961566 0.972997 0.987915 1.008554 1.029453 1.035299 1.038678 1.049475 1.057940 1.065658 1.074181 1.091837 1.098241 1.111038 1.118915 1.139269 1.190332 1.217584 1.233133 1.240017 1.302735 1.327796 1.349217 1.383779 1.425101 1.446904 1.469672 1.589886 1.658839 1.704195 5.053622 5.085875 5.134893 7.385832 22.264489 22.350413 22.391630 22.502769 22.527274 22.553268 22.594872 22.607024 22.621031 22.630675 22.696978 22.758440 31.444242 31.472678 31.499772 41.428464 41.453588 41.523762 41.555394 191.627694 121.098519 29.118297 29.118751 29.117308 29.117700 22.044676 22.045235 22.045911 15.960831 15.958846 15.957209 15.953169 15.960940 15.954563 15.954651 15.954164 15.954156 15.954862 15.956705 15.956758 18.409030 17.472078 17.476645 17.478090 2.498044 2.464789 2.459300 2.840662 2.101917 2.183844 2.081790 1.593352 1.777261 1.555568 1.624845 1.700462 2.271136 1.353252 1.617893 1.611249 1.902210 1.435808 1.644951 1.556193 1.288172 1.744054 1.984873 1.772890 1.382624 1.567630 1.101550 1.334953 1.212740 1.575637 1.492073 1.818971 1.497130 1.100175 1.389300 1.808838 2.021531 1.833127 1.060126 1.337029 1.310487 1.438613 1.216660 1.174177 1.634310 2.183171 1.833518 1.616352 2.056863 2.227893 2.181433 2.261851 2.251801 1.939043 2.009234 2.958251 2.366789 1.419785 2.536697 2.372863 2.496954 2.632991 2.303774 1.774957 1.437301 1.271437 1.349703 1.827471 1.360333 1.323442 1.077874 1.115403 1.440455 1.268957 1.907627 0.938406 1.245280 1.418838 1.356298 1.465475 1.194925 1.472468 1.169472 1.225587 1.119469 1.657250 1.830620 0.989957 1.286428 1.520825 1.429048 1.417522 1.272170 1.778007 1.467884 1.347421 1.509740 1.524580 1.518141 1.539110 1.428528 1.562212 1.495164 1.929761 1.361774 1.522658 1.417114 1.761657 1.952819 1.863066 2.380430 2.037793 1.968138 1.955899 1.930291 2.371248 2.196266 1.682595 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74104 1.22736 0.97801 1.00482 1.14547 0.58211 1.79725 1.79625 1.79659 0.20963 0.20941 0.20781 0.69786 0.68750 0.70856 0.50289 0.44059 0.26602 1.13288 0.85885 0.98399 1.01693 1.21031 1.19485 0.85166 0.47068 0.46958 0.29347 1.13285 0.85890 0.97874 1.01276 1.23656 1.01862 1.01144 0.51271 0.39220 0.39865 1.13250 0.85922 0.96969 0.86221 1.14417 1.19855 1.04472 0.36619 0.42427 0.30151 1.13253 0.85918 0.97501 0.86293 1.24513 1.09397 1.03688 0.39241 0.37306 0.27336 1.15915 0.83120 0.82248 0.70561 1.02368 1.00470 1.08575 0.22379 0.21185 0.32270 1.15937 0.83093 0.82063 0.82874 1.05711 0.95956 1.02529 0.41480 0.24078 0.34630 1.15915 0.83111 0.82431 0.74926 0.99171 1.08683 1.04040 0.17976 0.32647 0.25683 1.17439 0.81422 0.73656 0.53314 0.92715 0.77174 0.87765 0.11487 0.04892 0.03247 1.17443 0.81390 0.75003 0.57895 0.77682 0.87486 0.92744 0.00194 0.14017 0.04816 1.17426 0.81433 0.72741 0.68052 0.88821 0.92351 0.89334 0.16752 0.21935 0.16988 1.17425 0.81433 0.72518 0.69467 0.91468 0.90609 0.88770 0.20341 0.19788 0.17546 1.17450 0.81452 0.79671 0.09958 0.83562 0.82519 0.82926 0.07043 0.06726 0.08329 1.17441 0.81397 0.76017 0.55553 0.92379 0.79914 0.88340 0.02504 0.08364 0.14576 1.17438 0.81406 0.75526 0.54312 0.88912 0.84361 0.88318 -0.01581 0.19985 0.14659 1.17442 0.81410 0.76992 0.30311 0.81821 0.83540 0.90761 -0.08302 0.04846 -0.09905 1.17435 0.81406 0.75212 0.56580 0.88396 0.85304 0.88818 0.03244 0.21579 0.16411 1.17433 0.81411 0.74648 0.55793 0.90858 0.84134 0.87999 0.17831 0.17282 0.15653 1.17459 0.81418 0.79537 0.24571 0.88896 0.76875 0.80744 0.06454 0.13187 0.08721 1.17418 0.81430 0.72478 0.72769 0.86777 0.93506 0.93857 0.15002 0.22616 0.23875 0.51153 0.23721 0.49639 0.21640 0.48189 0.18122 0.50950 0.27846 0.50972 0.29430 0.50886 0.23855 0.50961 0.25625 0.50911 0.26631 0.50976 0.29089 0.50294 0.19286 0.50587 0.20229 0.50279 0.17741 0.51397 0.25509 0.49716 0.18880 0.50441 0.25503 0.50439 0.22244 0.50463 0.25674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.000814 -0.483194 -0.553447 -0.303035 -0.244449 -0.390882 -0.683505 -0.445824 -0.031114 -0.086707 -0.658340 -0.693650 0.403637 -0.164845 -0.233344 0.510836 -0.343842 -0.430414 0.221371 -0.797272 0.251269 0.287210 0.336892 0.212038 0.195983 0.252584 0.234136 0.224583 0.199348 0.304202 0.291839 0.319806 0.230940 0.314036 0.240552 0.273165 0.238626 0.00000 -8.41406924e-01 1.26020091e+00 2.49509017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1386 3.2031 6.3419 7.4198 -75.4808 -142.4770 -127.9123 14.3908 -3.8247 1.5700 39.8092 -27.1870 -12.6223 14.3908 -3.8247 1.5700 -123.8204 77.1924 -32.7168 -10.6888 36.6909 97.3392 0.2023 -0.6624 -11.0056 -15.0398 -7297.9567 -2626.7797 -795.1895 -166.3211 -391.5387 -4.8043 144.9287 -319.5977 80.9591 -1868.7789 -1634.8563 -588.7784 63.4978 -144.5367 -4.3186 0 -1329.3226474 6.95E-9 3.05E-5 29.5971991,-20.2128409,-9.3843582,10.6992185,-2.8435803,1.1672267 C01 [X(C12H17N3O4S1)] -0.8414069 1.2602009 2.4950902 @ 0.000145548 0.000019556 0.000017285 -0.000032680 0.000013941 0.000099031 0.000000511 0.000042516 -0.000044613 -0.000031171 0.000012075 -0.000058704 -0.000041336 -0.000052644 0.000043358 0.000023795 0.000011754 -0.000026634 0.000018020 -0.000086973 -0.000001493 -0.000019513 -0.000005074 0.000017116 0.000006586 -0.000025211 -0.000063872 -0.000074568 0.000057250 -0.000058324 -0.000013205 0.000014909 0.000029099 -0.000024325 0.000005540 0.000017072 0.000008312 0.000013103 0.000063571 0.000002039 -0.000020354 0.000012219 -0.000003057 -0.000010756 0.000026079 0.000034716 -0.000017421 0.000009230 -0.000009090 -0.000005567 0.000004156 -0.000016720 0.000016190 -0.000015772 0.000033784 0.000080402 -0.000066569 0.000029012 -0.000007354 -0.000019969 -0.000019223 0.000016937 -0.000014179 -0.000016297 -0.000000652 0.000024121 -0.000016781 -0.000035753 -0.000008431 -0.000004971 -0.000001386 0.000000307 0.000014441 -0.000008383 -0.000001186 -0.000003996 0.000000154 0.000004648 0.000005390 0.000006829 0.000000742 0.000003193 0.000000156 -0.000001574 0.000014318 -0.000006605 0.000007666 0.000012679 -0.000005008 0.000005578 0.000001240 0.000001396 -0.000001637 -0.000000601 -0.000004396 -0.000003938 -0.000001915 -0.000001858 0.000005887 0.000004434 -0.000003815 -0.000001334 -0.000009502 -0.000006309 -0.000006355 -0.000010291 0.000002811 0.000000718 -0.000008777 -0.000010001 0.000006704 282.2110999999998 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000285199 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2110999999998 0 1 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12957.inp" -scrdir="/scratch/" chk=000285199-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 000285199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000062 0.108157 0.028380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.615139e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.3406717170 242 560 242 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2110999999998 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615266 0.000000 1.629449 2.824365 0.000000 3.106019 3.287718 4.570519 0.000000 7.057581 7.387981 8.100098 6.594912 0.000000 4.074339 4.559445 4.980916 2.343514 8.638489 0.000000 1.846503 2.847361 2.664769 2.338977 7.718062 2.351999 0.000000 6.072372 6.815858 6.717919 6.442711 2.349932 8.191575 6.841930 0.000000 5.341397 5.614615 6.400879 2.874518 8.937864 1.483672 3.745236 8.824782 0.000000 1.876259 2.870245 2.846864 3.339854 5.293346 4.877670 2.957315 4.198318 5.928109 0.000000 5.947194 5.821628 7.062431 3.557655 9.804012 2.497892 4.546102 9.880119 1.546855 6.773826 0.000000 6.484322 6.973220 7.337769 4.227159 9.842302 2.472378 4.733639 9.629764 1.541927 6.997904 2.566165 0.000000 2.850539 3.360564 4.011272 1.268047 7.528227 1.385928 1.411106 7.045233 2.502509 3.559557 3.344218 3.701105 0.000000 2.845337 3.246386 4.134392 3.087651 4.262504 5.121739 3.690167 3.768644 5.876498 1.403242 6.636449 7.045079 3.786339 0.000000 2.801598 4.040312 3.039016 4.545068 5.392162 5.775697 3.777232 3.725235 6.894725 1.404896 7.893490 7.774504 4.583448 2.476513 0.000000 4.655783 5.430812 5.371143 5.204780 2.991713 6.956301 5.477604 1.418950 7.696663 2.780734 8.708263 8.590185 5.751142 2.450353 2.457883 0.000000 4.152384 4.610047 5.249145 4.189867 2.905663 6.216882 4.933538 2.496476 6.833450 2.414948 7.692173 7.884610 4.962448 1.409524 2.853110 1.424113 0.000000 4.114053 5.190935 4.432770 5.344794 4.392229 6.757280 4.990716 2.425517 7.717680 2.404124 8.790455 8.534708 5.585086 2.836753 1.405796 1.424484 2.468066 0.000000 7.084250 7.634036 7.907418 7.018352 1.262521 8.912794 7.795723 1.404353 9.357137 5.226983 10.346641 10.176715 7.795055 4.479814 4.992657 2.546916 3.074046 3.777970 0.000000 8.477290 9.096244 9.168805 8.486283 2.455714 10.293319 9.179456 2.453444 10.722163 6.603892 11.770221 11.442847 9.218969 5.968776 6.173051 3.836074 4.574042 4.835973 1.528003 0.000000 5.319089 5.573069 6.547433 2.449632 8.020439 2.072803 3.920471 8.092064 1.104735 5.578779 2.166072 2.179525 2.552363 5.303831 6.575851 7.044695 6.120316 7.241060 8.508287 9.863696 0.000000 4.329393 4.923378 4.925158 3.247170 9.453935 1.021535 2.527429 8.820152 2.158517 5.350741 2.977455 2.670638 2.097895 5.809608 6.114842 7.561626 6.940634 7.190462 9.639979 10.992065 2.975186 0.000000 2.410634 3.471499 2.596392 3.284079 8.606720 2.609521 1.026810 7.558060 4.092254 3.694102 4.877280 4.852907 2.169749 4.608559 4.264271 6.210089 5.815362 5.539657 8.595231 9.927535 4.487036 2.360898 0.000000 6.929778 6.752973 8.109601 4.300579 10.153746 3.453866 5.560436 10.432913 2.192461 7.611382 1.105501 2.824881 4.280943 7.328734 8.743380 9.340639 8.277415 9.543238 10.778500 12.174124 2.516554 3.964239 5.934588 0.000000 6.260293 6.145187 7.185638 4.301915 10.742416 2.799013 4.795651 10.670935 2.201420 7.319332 1.106514 2.831877 3.818004 7.352129 8.389766 9.446391 8.489842 9.394042 11.226823 12.654302 3.096302 2.897896 4.911061 1.790439 0.000000 5.438821 5.061953 6.671588 3.123528 9.354603 2.736712 4.313822 9.511525 2.189426 6.304924 1.103277 3.519393 3.138651 6.083744 7.532272 8.306607 7.195879 8.446362 9.953144 11.421834 2.493991 3.340782 4.782154 1.790511 1.794944 0.000000 6.423844 7.140498 7.188553 4.331236 9.429406 2.724376 4.673051 9.078055 2.196658 6.730528 3.528048 1.104249 3.782745 6.837292 7.342918 8.111063 7.555713 8.008778 9.660104 10.850044 2.519596 2.898198 4.772021 3.829016 3.851901 4.363950 0.000000 7.409548 7.789589 8.357839 4.887518 10.213194 3.431680 5.719905 10.211289 2.183340 7.826463 2.803573 1.104191 4.573726 7.721643 8.646011 9.246186 8.477185 9.318836 10.633860 11.874280 2.534987 3.725884 5.912849 2.610772 3.162112 3.812472 1.790502 0.000000 6.781361 7.274328 7.455549 4.885072 10.774137 2.770783 4.971435 10.424441 2.200732 7.526229 2.841933 1.107964 4.139046 7.729323 8.264678 9.326538 8.664603 9.137928 11.059235 12.333799 3.108471 2.562957 4.876325 3.203926 2.658506 3.848321 1.795374 1.782693 0.000000 2.968668 2.894946 4.490346 2.517255 4.720721 4.765842 3.646260 4.674439 5.372691 2.172431 5.933663 6.677550 3.448228 1.092758 3.456671 3.450245 2.185385 3.929062 5.179606 6.703077 4.776813 5.543693 4.642908 6.579901 6.691399 5.273617 6.629773 7.283137 7.376377 0.000000 2.893720 4.295206 2.520325 5.099374 6.436724 5.957131 3.816503 4.614597 7.212391 2.175291 8.219166 8.000588 4.876204 3.457871 1.094284 3.461244 3.946870 2.190676 5.946934 7.021541 7.046647 6.116078 4.043165 9.139691 8.587424 7.914077 7.550650 8.949499 8.360748 4.343759 0.000000 5.024711 5.253836 6.241581 4.560871 2.186234 6.718000 5.710964 2.740262 7.130815 3.414049 7.906090 8.202721 5.518004 2.180070 3.943595 2.178235 1.090629 3.451800 2.778656 4.298725 6.300478 7.534054 6.650254 8.368384 8.791276 7.377834 7.919246 8.673256 9.063452 2.534596 5.037453 0.000000 4.967107 6.132860 4.997458 6.346065 4.900535 7.586020 5.798896 2.639278 8.580254 3.402371 9.721085 9.285120 6.486054 3.933719 2.166050 2.190750 3.462074 1.096979 4.040209 4.789411 8.136411 7.938940 6.221305 10.483445 10.288675 9.432938 8.675517 10.087972 9.853738 5.026030 2.521897 4.357284 0.000000 6.533243 7.415893 6.956229 7.168009 3.221770 8.756636 7.308976 1.023255 9.467924 4.698029 10.592868 10.187140 7.644347 4.524762 3.932197 2.074506 3.378183 2.528997 2.066235 2.505446 8.790118 9.305632 7.926718 11.183312 11.336899 10.271687 9.563515 10.811774 10.937606 5.507274 4.642830 3.745633 2.291856 0.000000 8.722245 9.328340 9.281543 9.083092 3.176056 10.908393 9.597498 2.763227 11.444690 6.868896 12.473182 12.212795 9.771595 6.353531 6.317237 4.129402 5.003648 4.957390 2.187342 1.105860 10.632388 11.564407 10.308668 12.938753 13.319934 12.078121 11.627373 12.704902 13.061289 7.146202 7.086010 4.844047 4.769137 2.566101 0.000000 9.230070 9.731252 10.035790 8.984610 2.565279 10.866395 9.897107 3.371995 11.174067 7.374203 12.164228 11.905270 9.814296 6.583708 7.083846 4.669669 5.174506 5.795320 2.147236 1.099062 10.252855 11.623966 10.696676 12.485345 13.099445 11.799987 11.347910 12.251706 12.845924 7.194309 7.985659 4.685020 5.838701 3.574697 1.791631 0.000000 8.732714 9.513311 9.340625 8.687649 3.184368 10.311855 9.275394 2.754457 10.734258 6.863923 11.886183 11.318012 9.326036 6.355072 6.306256 4.122971 5.006769 4.944047 2.188448 1.105850 9.897041 10.966289 9.961566 12.284994 12.751236 11.635423 10.637191 11.748132 12.198453 7.146780 7.076948 4.852524 4.751181 2.549554 1.791060 1.792056 0.000000 C12H17N3O4S 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 0 282.2110999999998 AuxInfo=1/0/N:11,12,20,17,18,14,15,9,19,16,10,13,6,8,7,5,4,2,3,1/E:(1,2)(4,5)(6,7)(18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:37SO1O1O1O1NNNCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;;s6;s1;s9;s9;s4s6s7;s10;s10;s8;s14s16;s15s16;s5s8;s19;s9;s6;s7;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s8;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4372148 0.1375886 0.1157200 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= 12561 NPrTT= 63305 LenC2= 10267 LenP2D= 31405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.03D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1328.48078162296 -1327.33166895062 1.149112672337 -1328.51171883543 -1.180049884811 -1326.14082351002 2.370895325414 -1329.20013912515 -3.059315615129 -1329.18009435509 0.020044770056 -1329.21833490165 -0.038240546562 -1329.32161611580 -0.103281214147 -1329.32143541706 0.000180698742 -1329.32242247692 -0.000987059861 -1329.32249599675 -0.000073519827 -1329.32250225087 -0.000006254127 -1329.32264313067 -0.000140879793 -1329.32264378033 -0.000000649659 -1329.32264276997 0.000001010355 -1329.32264441410 -0.000001644132 -1329.32264465325 -0.000000239143 -1329.32264465974 -0.000000006499 -1329.32264465984 -0.000000000097 -1329.32264465999 -0.000000000146 -1329.32264466001 -0.000000000020 -1329.32264466001 -0.000000000007 -1329.32264466 22 1.323904872745e+03 -6.459254486322e+03 2.136686297200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 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= 700000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.35D+02 7.72D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.09D+02 3.38D+00. 111 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.13D-01 1.37D-01. 111 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 5.38D-04 2.26D-03. 80 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.56D-08 2.28D-05. 14 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.10D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.81D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.541 21.979 184.715 8.021 -20.897 153.791 404.655 56.517 353.909 16.302 -91.642 364.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3239.800S 2018-03-27T12:45:48.000+02:00 -88.31456 -18.77017 -18.76639 -18.75759 -18.73551 -14.06351 -14.04312 -14.03086 -10.03795 -10.02777 -9.98148 -9.96010 -9.94801 -9.93962 -9.93590 -9.93191 -9.92132 -9.91995 -9.89854 -9.88772 -7.90444 -5.92402 -5.92329 -5.92149 -0.98754 -0.97161 -0.96075 -0.88630 -0.88511 -0.85851 -0.82497 -0.80471 -0.72903 -0.71095 -0.70551 -0.68687 -0.64308 -0.62702 -0.59618 -0.58737 -0.56323 -0.54449 -0.53610 -0.52213 -0.50969 -0.49055 -0.45256 -0.44729 -0.43123 -0.42823 -0.42491 -0.41535 -0.40712 -0.40175 -0.39836 -0.38909 -0.38704 -0.37521 -0.36672 -0.36327 -0.36218 -0.35722 -0.34927 -0.34034 -0.33682 -0.33052 -0.31332 -0.30504 -0.29552 -0.26738 -0.25541 -0.25171 -0.24652 -0.24277 -0.23580 -0.22284 -0.22196 -0.22156 -0.21445 -0.09420 -0.08120 -0.06018 -0.04432 -0.01670 -0.01027 0.00626 0.02688 0.03155 0.04151 0.08030 0.08052 0.08608 0.09365 0.09460 0.10985 0.11466 0.11637 0.12162 0.12775 0.14391 0.14759 0.15348 0.15716 0.15862 0.16465 0.17078 0.17669 0.18267 0.18586 0.19346 0.19442 0.20301 0.20884 0.23590 0.23628 0.24827 0.25659 0.26036 0.26509 0.26754 0.27288 0.27961 0.28315 0.28505 0.29345 0.29765 0.31468 0.31941 0.32481 0.32810 0.33455 0.33990 0.34746 0.35107 0.35321 0.35866 0.36631 0.37799 0.38000 0.38999 0.39392 0.41011 0.41157 0.41846 0.43363 0.43792 0.44637 0.46585 0.47320 0.47573 0.48882 0.49483 0.50459 0.51152 0.54285 0.55894 0.56731 0.57618 0.59675 0.59789 0.61711 0.62202 0.62891 0.63901 0.64730 0.65751 0.67150 0.69047 0.70906 0.72949 0.74351 0.75366 0.76284 0.76894 0.78016 0.79573 0.80727 0.81912 0.82674 0.84853 0.85666 0.87318 0.88940 0.89709 0.92055 0.93155 0.94011 0.94812 0.96155 0.97300 0.98795 1.00857 1.02946 1.03530 1.03865 1.04947 1.05795 1.06566 1.07420 1.09183 1.09824 1.11104 1.11892 1.13930 1.19033 1.21757 1.23314 1.24002 1.30276 1.32784 1.34923 1.38379 1.42509 1.44690 1.46970 1.58989 1.65884 1.70422 5.05360 5.08587 5.13486 7.38580 22.26450 22.35041 22.39163 22.50277 22.52728 22.55327 22.59488 22.60703 22.62103 22.63067 22.69698 22.75845 31.44425 31.47268 31.49977 41.42846 41.45358 41.52376 41.55538 191.62769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.000525 -0.483128 -0.553459 -0.303014 -0.244399 -0.390963 -0.683422 -0.445639 -0.031039 -0.086630 -0.658332 -0.693579 0.403682 -0.164836 -0.233209 0.510799 -0.343756 -0.430400 0.221167 -0.797244 0.251223 0.287224 0.336863 0.212040 0.195979 0.252569 0.234115 0.224571 0.199321 0.304203 0.291791 0.319725 0.230927 0.313996 0.240547 0.273162 0.238621 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 S O O O O N N N C C C C C C C C C C C C 1.000525 -0.483128 -0.553459 -0.303014 -0.244399 -0.103740 -0.346559 -0.131643 0.220184 -0.086630 0.002256 -0.035572 0.403682 0.139367 0.058582 0.510799 -0.024032 -0.199474 0.221167 -0.044914 0.00000 -6.15157555e-01 -9.57658596e-01 -2.68800881e+00 2.71541092e+02 2.19793694e+01 1.84715326e+02 8.02098507e+00 -2.08972993e+01 1.53791036e+02 -63.1692 -3.2726 -1.9807 -0.0023 -0.0017 -0.0007 7.6645 18.8846 25.0801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.1670 18.6458 24.9059 27.1958 53.1831 63.7860 67.5651 78.2514 100.5961 111.6688 120.5659 169.7523 175.6916 203.8493 205.8578 211.7542 216.5106 250.4601 252.1096 297.5936 310.7561 328.1712 350.2510 367.5865 382.9741 398.1029 412.4191 425.3925 444.5420 463.4409 507.7939 525.8057 552.8659 582.7078 617.9241 648.7390 652.8158 672.9889 697.9376 725.6529 728.9768 806.8209 818.7585 828.8452 848.9747 851.4292 918.6638 926.3366 928.3672 945.1436 959.6195 964.0010 980.1519 985.9585 988.4674 1026.6657 1033.3882 1051.1002 1122.4444 1134.7010 1142.2146 1177.0280 1182.4020 1188.8447 1216.3890 1262.6288 1300.1540 1300.5902 1326.8198 1358.4345 1372.0060 1378.2261 1378.6397 1396.3485 1406.0763 1447.3180 1461.2739 1465.6281 1467.6655 1468.6196 1474.8322 1484.7981 1486.4976 1504.7627 1594.0558 1598.5807 1611.7065 1641.7288 2974.8851 2980.6245 2989.0726 3037.1486 3068.4043 3074.1981 3081.3408 3092.6720 3097.5736 3124.6194 3138.2833 3165.3852 3181.4039 3202.1564 3497.1486 3519.7696 3544.5577 1.0537 4.0418 2.8324 5.9296 4.3758 4.3525 5.6459 4.6629 6.3633 5.5937 7.4908 4.7647 6.7057 3.1401 1.4334 3.5696 3.3863 1.5446 3.5624 2.0461 3.8680 2.6530 5.1993 2.8069 5.5318 2.6596 2.9216 6.0306 3.2380 3.8160 1.4125 2.7945 4.7268 2.9096 6.9384 1.1940 5.5631 6.2479 9.2942 3.5583 4.9354 8.2780 5.6475 1.3435 2.3314 1.6535 1.5122 1.7895 5.8937 1.5296 5.9430 1.5200 2.4372 1.3782 2.5025 2.9947 1.6683 2.3444 1.3224 1.7242 2.2056 1.8747 1.2504 1.8396 3.4243 1.8486 1.4172 1.3750 1.6287 1.4743 3.6604 1.2753 1.2145 1.2270 4.8854 1.1313 1.1828 1.1570 1.1379 1.0465 2.2736 1.0627 1.2270 2.0636 6.3905 5.7470 7.4296 5.2403 1.0379 1.0365 1.0384 1.0857 1.0978 1.0983 1.0976 1.1001 1.1001 1.0901 1.0979 1.0951 1.0910 1.0961 1.0789 1.0766 1.0774 0.0025 0.0008 0.0010 0.0026 0.0073 0.0104 0.0152 0.0168 0.0379 0.0411 0.0642 0.0809 0.1220 0.0769 0.0358 0.0943 0.0935 0.0571 0.1334 0.1068 0.2201 0.1683 0.3758 0.2235 0.4780 0.2483 0.2928 0.6430 0.3770 0.4829 0.2146 0.4552 0.8513 0.5821 1.5609 0.2961 1.3968 1.6672 2.6674 1.1039 1.5452 3.1749 2.2306 0.5438 0.9901 0.7062 0.7519 0.9047 2.9928 0.8050 3.2244 0.8322 1.3795 0.7894 1.4406 1.8598 1.0497 1.5261 0.9817 1.3080 1.6954 1.5303 1.0300 1.5319 2.9852 1.7364 1.4115 1.3704 1.6893 1.6029 4.0597 1.4273 1.3600 1.4095 5.6907 1.3962 1.4881 1.4643 1.4442 1.3299 2.9138 1.3803 1.5975 2.7530 9.5673 8.6529 11.3707 8.3216 5.4120 5.4253 5.4665 5.9003 6.0897 6.1158 6.1402 6.1995 6.2193 6.2706 6.3711 6.4647 6.5058 6.6219 7.7741 7.8581 7.9751 0.1221 3.7468 0.3682 2.0407 0.0133 3.9368 6.7649 4.8014 3.7884 1.7170 5.5232 6.4820 4.8485 3.2449 1.6241 1.7390 9.8085 1.0343 13.1888 1.8143 0.6808 15.8884 33.6654 2.7305 1.0880 18.0326 1.1203 15.9935 29.2117 64.8379 194.3843 70.8512 45.7052 1.5997 2.5204 62.3165 145.9217 18.4239 56.0261 2.2795 38.8241 92.8690 41.9252 14.9538 10.8448 76.5640 6.9761 0.5301 5.5836 1.1154 68.1988 9.5565 20.8658 6.6661 10.1840 84.9784 9.0815 43.6455 9.0651 18.3120 25.8821 11.5750 109.4559 112.4763 71.8478 51.5236 46.6847 39.4428 113.8550 114.4292 208.0406 89.0228 25.9878 30.5164 19.6943 41.4437 157.1595 131.4379 90.3210 21.3288 54.4999 19.7599 119.7995 384.7520 109.2947 37.1660 149.2727 120.2910 24.9764 33.4168 6.9599 0.8900 6.9995 13.3592 60.5494 25.8803 33.9666 14.6968 6.2132 7.1086 9.8734 8.4958 27.6876 14.5225 26.3737 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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