Gaussian 09 GINC-KIMIK2024 CBGUSER 000292016 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.21509999999984 0 1 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24162.inp" -scrdir="/scratch/" chk=000292016.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292016 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 2 3 6 8 7 7 9 10 13 11 12 14 15 22 23 24 13 21 16 25 17 18 26 19 27 17 28 29 20 30 20 31 32 1.449 1.4412 1.7167 1.741 1.2197 1.2183 1.4283 1.484 1.4792 1.3939 1.3999 1.4103 1.4092 1.1033 1.1042 1.1083 1.4042 1.1029 1.4 1.0994 1.4063 1.3957 1.0863 1.3951 1.0957 1.3946 1.0914 1.0975 1.3978 1.0901 1.3986 1.0912 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 9 4 4 5 1 1 11 6 6 14 6 6 6 22 22 23 8 8 13 8 8 16 7 7 11 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 3 6 8 6 8 8 9 10 10 5 13 13 11 12 12 14 15 15 22 23 24 23 24 24 13 21 21 16 25 25 11 17 17 18 26 26 19 27 27 17 28 28 16 29 29 20 30 30 20 31 31 19 32 32 120.5142 105.7666 108.2595 109.6779 108.4698 102.7071 123.5767 118.3129 117.9657 125.2314 117.2724 117.4962 120.5188 119.0717 120.4045 119.949 120.1663 119.8632 110.9816 111.017 110.8608 108.5075 107.8863 107.4518 118.9003 121.5739 119.5253 120.34 119.9415 119.7161 119.5726 119.2976 121.1297 119.5924 120.7183 119.688 119.5389 121.3262 119.0738 120.0247 120.0048 119.9703 119.1968 119.6249 121.1782 120.6919 119.4679 119.8396 120.7792 119.3491 119.8701 119.5161 120.2883 120.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 12 12 1 1 11 11 6 6 15 15 6 6 14 14 8 8 21 21 8 8 25 25 7 7 11 11 9 9 26 26 9 9 27 27 12 12 28 28 14 14 30 30 15 15 31 31 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 14 15 14 15 22 23 24 22 23 24 11 17 11 17 13 21 13 21 16 25 16 25 18 26 18 26 19 27 19 27 7 17 7 17 17 28 17 28 16 29 16 29 20 30 20 30 20 31 20 31 13 29 13 29 19 32 19 32 18 32 18 32 179.2723 3.7402 47.8736 -127.6585 -67.3113 117.1567 -163.9846 15.211 -31.6149 147.5808 84.441 -96.3633 149.3075 -28.9997 -35.146 146.5469 -106.8704 132.3632 13.0078 77.3437 -43.4227 -162.7781 -179.7806 0.23 0.141 -179.8484 179.9428 0.205 0.7579 -178.9799 -179.7871 -0.3452 -0.5905 178.8514 -177.3192 2.2582 0.9931 -179.4295 176.7998 -6.0684 -1.5088 175.623 179.5713 -0.4394 -0.6854 179.3038 0.0855 179.9242 -179.3576 0.481 179.9352 0.0482 -0.0541 -179.941 0.2255 179.9652 -179.3563 0.3833 0.8179 -179.6352 -176.3788 3.1681 0.2319 -179.883 -179.6068 0.2783 -0.92 179.4432 179.3413 -0.2955 0.3929 -179.97 -179.1517 0.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9897 LenP2D= 31816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.21D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00514 0.00640 0.00932 0.01033 0.01194 0.01627 0.01763 0.01948 0.02023 0.02051 0.02064 0.02082 0.02093 0.02102 0.02108 0.02114 0.02121 0.02128 0.02129 0.02134 0.02146 0.02201 0.02409 0.06186 0.06746 0.07754 0.09688 0.09855 0.10536 0.11234 0.14070 0.15563 0.15747 0.15887 0.15991 0.16000 0.16003 0.16006 0.16019 0.16037 0.16085 0.16152 0.16872 0.17387 0.19070 0.19902 0.21931 0.22026 0.22080 0.22823 0.23080 0.23879 0.24170 0.25015 0.25093 0.25424 0.25709 0.31456 0.32880 0.33222 0.33391 0.33526 0.33765 0.33969 0.34072 0.34537 0.34657 0.34701 0.34837 0.35210 0.35641 0.39583 0.39891 0.41290 0.41974 0.42424 0.43117 0.44924 0.45124 0.45525 0.45840 0.45959 0.46334 0.47007 0.48266 0.52636 0.90291 0.95711 0.97093 RFO step: Lambda=-5.01250265D-09. 1 2 0.00089152 0.00000023 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.08249 3.06893 3.86543 3.59466 2.43788 2.43435 2.69684 2.79593 2.81646 2.64868 2.65730 2.69586 2.69895 2.10049 2.08878 2.08314 2.66576 2.06705 2.67394 2.06967 2.66878 2.66564 2.06871 2.65984 2.06680 2.66653 2.06761 2.06571 2.67284 2.07058 2.67833 2.06940 2.06944 2.13720 1.85271 1.86068 1.86687 1.86392 1.86813 1.92484 1.85546 2.08294 2.17302 2.05327 2.05689 2.06427 2.05756 2.16135 2.15470 2.04569 2.08202 2.01824 1.86821 1.88690 1.89617 1.90176 1.88881 2.02846 2.13888 2.11567 2.06144 2.09280 2.12846 2.06915 2.07557 2.13846 2.09478 2.10415 2.08400 2.09522 2.07341 2.11454 2.10006 2.09073 2.09238 2.07649 2.08056 2.12611 2.10254 2.08695 2.09366 2.10279 2.08573 2.09454 2.08844 2.09699 2.09772 -2.86268 -0.58100 1.11224 -2.88926 -0.88038 1.40131 -2.82262 0.31700 -0.51095 2.62868 1.48367 -1.65989 1.99927 -1.18505 -0.15539 2.94347 -1.32295 2.84499 0.81375 0.86521 -1.25003 3.00192 -3.13835 0.00706 -0.00011 -3.13789 -3.12916 0.03239 0.01452 -3.10711 3.13894 -0.03551 -0.00474 3.10400 3.08895 -0.02828 -0.00906 -3.12629 -3.12005 0.01745 -0.01934 3.11816 3.13326 -0.01229 -0.02801 3.10962 -0.00793 3.12722 -3.11596 0.01919 3.13818 0.00477 0.00057 -3.13284 0.03067 -3.11964 -3.13501 -0.00213 0.02641 -3.13177 -3.11099 0.01401 0.00990 -3.14011 -3.12525 0.00793 -0.02376 3.12653 3.12658 -0.00631 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-0.00014 0.00000 -0.00008 0.00005 0.00009 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00005 0.00008 0.00002 0.00005 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 3.08247 3.06893 3.86543 3.59479 2.43787 2.43434 2.69687 2.79597 2.81644 2.64866 2.65728 2.69585 2.69895 2.10048 2.08877 2.08314 2.66578 2.06705 2.67395 2.06967 2.66878 2.66565 2.06869 2.65983 2.06679 2.66652 2.06761 2.06572 2.67282 2.07058 2.67834 2.06940 2.06944 2.13718 1.85267 1.86065 1.86693 1.86394 1.86814 1.92485 1.85537 2.08292 2.17304 2.05327 2.05687 2.06431 2.05748 2.16139 2.15472 2.04568 2.08201 2.01820 1.86823 1.88685 1.89617 1.90181 1.88882 2.02842 2.13893 2.11566 2.06143 2.09280 2.12847 2.06916 2.07556 2.13846 2.09479 2.10418 2.08397 2.09522 2.07344 2.11452 2.10004 2.09073 2.09239 2.07650 2.08055 2.12610 2.10254 2.08694 2.09367 2.10280 2.08573 2.09453 2.08843 2.09700 2.09772 -2.86324 -0.58164 1.11170 -2.88989 -0.88098 1.40062 -2.82287 0.31670 -0.51122 2.62835 1.48347 -1.66015 1.99919 -1.18512 -0.15535 2.94353 -1.32276 2.84519 0.81396 0.86533 -1.24990 3.00205 -3.13827 0.00711 -0.00006 -3.13786 -3.12922 0.03225 0.01453 -3.10719 3.13899 -0.03542 -0.00475 3.10402 3.08898 -0.02828 -0.00906 -3.12631 -3.12005 0.01743 -0.01932 3.11816 3.13323 -0.01230 -0.02796 3.10970 -0.00791 3.12727 -3.11597 0.01920 3.13823 0.00479 0.00058 -3.13285 0.03065 -3.11965 -3.13500 -0.00211 0.02639 -3.13178 -3.11099 0.01403 0.00987 -3.14010 -3.12530 0.00791 -0.02374 3.12655 3.12658 -0.00630 -0.00494 3.12795 -3.12987 0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003287 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.327839e-09 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 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 2 3 6 8 7 7 9 10 13 11 12 14 15 22 23 24 13 21 16 25 17 18 26 19 27 17 28 29 20 30 20 31 32 1.6312 1.624 2.0455 1.9022 1.2901 1.2882 1.4271 1.4795 1.4904 1.4016 1.4062 1.4266 1.4282 1.1115 1.1053 1.1024 1.4107 1.0938 1.415 1.0952 1.4123 1.4106 1.0947 1.4075 1.0937 1.4111 1.0941 1.0931 1.4144 1.0957 1.4173 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 9 4 4 5 1 1 11 6 6 14 6 6 6 22 22 23 8 8 13 8 8 16 7 7 11 9 9 18 9 9 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 3 6 8 6 8 8 9 10 10 5 13 13 11 12 12 14 15 15 22 23 24 23 24 24 13 21 21 16 25 25 11 17 17 18 26 26 19 27 27 17 28 28 16 29 29 20 30 30 20 31 31 19 32 32 122.4524 106.1523 106.6091 106.9641 106.7948 107.0362 110.285 106.3099 119.3436 124.5048 117.6439 117.851 118.2741 117.8895 123.8363 123.4552 117.2094 119.291 115.6366 107.0408 108.1113 108.6427 108.9626 108.2209 116.222 122.5489 121.219 118.1119 119.9085 121.9517 118.5538 118.9212 122.5247 120.0221 120.5587 119.4046 120.0473 118.7978 121.1544 120.3243 119.79 119.8847 118.9741 119.2073 121.8169 120.4668 119.5735 119.9579 120.4811 119.5035 120.0086 119.6586 120.1488 120.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 10 10 1 1 1 9 9 9 4 4 5 5 1 1 12 12 1 1 11 11 6 6 15 15 6 6 14 14 8 8 21 21 8 8 25 25 7 7 11 11 9 9 26 26 9 9 27 27 12 12 28 28 14 14 30 30 15 15 31 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 9 10 9 10 9 10 11 12 11 12 11 12 14 15 14 15 22 23 24 22 23 24 11 17 11 17 13 21 13 21 16 25 16 25 18 26 18 26 19 27 19 27 7 17 7 17 17 28 17 28 16 29 16 29 20 30 20 30 20 31 20 31 13 29 13 29 19 32 19 32 18 32 18 -164.0195 -33.2887 63.7269 -165.5422 -50.4419 80.289 -161.7244 18.163 -29.275 150.6123 85.0079 -95.1048 114.55 -67.8986 -8.9033 168.6482 -75.7996 163.0056 46.6247 49.5731 -71.6217 171.9973 -179.814 0.4048 -0.0065 -179.7877 -179.2877 1.8561 0.8322 -178.024 179.8479 -2.0347 -0.2716 177.8459 176.984 -1.6202 -0.5191 -179.1233 -178.7656 0.9999 -1.1079 178.6576 179.5228 -0.7044 -1.6047 178.1682 -0.4544 179.1766 -178.5312 1.0998 179.8045 0.2736 0.0325 -179.4985 1.7571 -178.7421 -179.6226 -0.1218 1.5132 -179.4374 -178.2467 0.8028 0.567 -179.9148 -179.0637 0.4545 -1.3614 179.1372 179.1398 -0.3616 -0.283 179.2182 -179.3277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.21509999999984 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448965 0.000000 1.441175 2.509397 0.000000 6.288376 7.290282 6.442825 0.000000 5.282736 6.542816 5.056857 2.164790 0.000000 1.716728 2.529516 2.586573 6.789767 5.717638 0.000000 5.217316 6.319698 5.279923 1.219682 1.218306 5.730670 0.000000 1.741044 2.590672 2.588057 4.717534 4.130442 2.700614 3.764164 0.000000 2.774777 3.884737 3.169058 6.490136 5.203289 1.428305 5.416284 3.330380 0.000000 2.750627 2.817027 3.762787 8.029359 7.128247 1.483984 7.043109 3.804828 2.496035 0.000000 2.727479 3.865052 2.992764 3.574087 2.738363 3.441835 2.492059 1.393931 3.525522 4.766732 0.000000 2.712856 2.899713 3.804105 4.937431 4.944832 3.548184 4.260445 1.399912 4.349877 4.254244 2.424457 0.000000 4.023775 4.985872 4.368135 2.308509 2.310087 4.655636 1.479239 2.409757 4.645862 5.876414 1.404242 2.781214 0.000000 4.005254 4.946418 4.567142 6.898306 5.815120 2.457647 5.959821 4.294307 1.410253 2.931014 4.429637 5.067473 5.288766 0.000000 3.162979 4.502584 2.920728 6.187385 4.525936 2.459392 5.033502 3.649983 1.409161 3.726785 3.406170 4.918021 4.560203 2.439999 0.000000 4.021636 4.290414 4.962684 4.123281 4.724715 4.742061 3.766443 2.428969 5.303981 5.476881 2.812617 1.400036 2.415799 5.839431 5.780132 0.000000 4.545770 5.168754 5.198139 2.730009 3.574220 5.206082 2.490336 2.805003 5.434143 6.188278 2.447741 2.420541 1.406305 5.941329 5.637800 1.394614 0.000000 5.144237 6.226466 5.471583 6.989500 5.803909 3.730376 6.114041 5.267030 2.425045 4.302360 5.070314 6.113700 5.766011 1.395715 2.801250 6.706289 6.554071 0.000000 4.522954 5.881360 4.208834 6.285075 4.515397 3.730092 5.213877 4.754903 2.422895 4.874402 4.206360 5.984648 5.102803 2.799364 1.395083 6.646732 6.273183 2.415839 0.000000 5.361871 6.627670 5.335056 6.689780 5.191859 4.233162 5.760569 5.464852 2.805703 5.115857 4.976483 6.516951 5.680661 2.427629 2.428870 7.071582 6.705029 1.397782 1.398631 0.000000 2.909987 4.251397 2.690766 3.906432 2.425574 3.490018 2.697714 2.183893 3.279738 4.944716 1.102908 3.433843 2.171352 4.295673 2.736666 3.915277 3.440199 4.757874 3.423862 4.393699 0.000000 3.391564 3.387409 4.581739 7.956711 7.306826 2.142893 7.082429 4.012295 2.929116 1.103298 4.977315 4.176339 5.888474 2.932184 4.300362 5.239241 6.010989 4.292963 5.312089 5.319235 5.320344 0.000000 3.564363 3.713325 4.297510 8.811129 7.743951 2.143998 7.787910 4.749655 2.695631 1.104170 5.573584 5.320292 6.729122 2.924690 3.837299 6.526844 7.154124 4.154675 4.837103 4.977164 5.582526 1.791608 0.000000 2.749215 2.262585 3.786700 8.522561 7.682792 2.145211 7.541228 3.989626 3.413864 1.108314 5.142229 4.284352 6.273983 4.020919 4.490703 5.600590 6.477808 5.390444 5.746433 6.130283 5.395329 1.787944 1.783696 0.000000 2.851967 2.482252 4.110371 6.014511 6.022639 3.647635 5.359769 2.169033 4.711113 3.990831 3.418670 1.099380 3.880541 5.397601 5.462283 2.166722 3.414650 6.587001 6.633866 7.131959 4.341998 3.869344 5.092533 3.789095 0.000000 4.317617 4.987819 5.138120 7.412313 6.576877 2.695691 6.556396 4.595182 2.175746 2.644457 4.963992 5.103168 5.742449 1.086275 3.429238 5.870904 6.163240 2.151703 3.885585 3.407540 5.033095 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0.0133 -3.4024 3.3892 -16.6986 1.0269 5.5558 19.9460 98.1311 -25.9464 3.5351 -37.7650 -41.1683 2.9019 21.4974 -34.1180 -12.6497 -3918.5024 -2694.7135 -942.8738 -70.8970 -355.1430 -133.6478 11.5998 -246.9267 -5.7624 -1105.2320 -755.0161 -581.6109 16.9974 -118.2043 -34.8363 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 0 280.21509999999984 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631181 0.000000 1.624010 2.853264 0.000000 6.483502 7.581702 6.624551 0.000000 5.403230 6.800440 5.099921 2.281788 0.000000 2.045495 2.949782 2.959719 7.241859 6.078191 0.000000 5.338636 6.551814 5.378921 1.290070 1.288200 6.116646 0.000000 1.902214 2.837783 2.835675 4.768772 4.167154 3.175278 3.755979 0.000000 2.871369 4.152524 3.383594 6.568011 5.268428 1.427107 5.450827 3.404938 0.000000 2.841286 3.040987 4.161051 7.841279 7.041728 1.479540 6.850726 3.682811 2.509004 0.000000 2.847606 4.102068 3.131530 3.648131 2.768304 3.866322 2.494225 1.401624 3.588358 4.650659 0.000000 2.845732 3.074782 4.062692 5.026336 5.036241 3.972794 4.300054 1.406182 4.373527 3.969977 2.477261 0.000000 4.148382 5.206469 4.515581 2.381132 2.382157 5.068936 1.490407 2.387839 4.671501 5.649489 1.410660 2.809665 0.000000 3.941784 5.096721 4.655841 6.319527 5.349219 2.513263 5.381240 3.919127 1.426586 2.946572 3.975776 4.613143 4.699977 0.000000 3.352743 4.837137 3.144200 6.619667 4.905500 2.437288 5.417986 3.979949 1.428221 3.789200 3.783069 5.203266 4.932713 2.463456 0.000000 4.166373 4.474499 5.207095 4.184092 4.813737 5.169961 3.792030 2.419639 5.308911 5.136512 2.854612 1.414990 2.432334 5.263600 6.089190 0.000000 4.692236 5.382424 5.401163 2.773526 3.652786 5.636795 2.500322 2.790121 5.440369 5.877648 2.475219 2.451427 1.412257 5.305243 5.981599 1.411067 0.000000 5.063811 6.370431 5.493221 6.134868 5.094244 3.786138 5.292071 4.825244 2.457358 4.350589 4.491054 5.592124 4.993135 1.410595 2.831232 6.006851 5.738092 0.000000 4.607915 6.153733 4.279767 6.409235 4.595377 3.734483 5.295887 4.850414 2.456435 4.956353 4.292615 6.062349 5.179997 2.831158 1.407525 6.711912 6.335605 2.448113 0.000000 5.339944 6.824161 5.341013 6.167018 4.699734 4.267057 5.236046 5.227838 2.841819 5.189574 4.628006 6.241264 5.215022 2.452257 2.452295 6.682426 6.228713 1.414406 1.417313 0.000000 2.987967 4.467027 2.736843 3.995686 2.450326 3.862678 2.716006 2.193341 3.393596 4.933040 1.093835 3.472352 2.187687 3.975541 3.172196 3.948138 3.465593 4.318553 3.566377 4.130411 0.000000 3.212285 3.418025 4.670583 7.274901 6.772794 2.201729 6.409398 3.447873 2.830109 1.111531 4.407134 3.447742 5.173321 2.803662 4.226005 4.425818 5.204830 4.171200 5.224004 5.210147 4.887747 0.000000 3.820147 4.016090 4.968122 8.666568 7.803977 2.090289 7.684391 4.728330 2.845951 1.105333 5.586664 5.034951 6.569217 3.098529 4.074164 6.136671 6.829731 4.403078 5.139375 5.280307 5.773362 1.800764 0.000000 2.805452 2.409400 4.189909 8.384426 7.631277 2.101960 7.391586 3.886257 3.403673 1.102351 5.054049 4.015064 6.088718 4.012276 4.538621 5.294951 6.214257 5.417783 5.814285 6.187112 5.393175 1.801944 1.788553 0.000000 2.935146 2.577304 4.351298 6.103692 6.101006 4.006848 5.394558 2.170872 4.716698 3.700168 3.454499 1.095223 3.904176 5.026044 5.675871 2.200444 3.455159 6.169678 6.687255 6.910949 4.358845 3.226083 4.759665 3.484439 0.000000 4.213266 5.082264 5.234552 6.620031 5.987308 2.781143 5.801015 4.074304 2.195801 2.628494 4.378491 4.439141 4.961888 1.094712 3.461351 5.039124 5.280147 2.168984 3.925794 3.438667 4.622757 2.168862 2.729366 3.694711 4.707622 0.000000 3.156177 4.581142 2.526740 7.130146 5.284043 2.626136 5.869620 4.163145 2.177371 4.090149 4.060571 5.459342 5.347793 3.448116 1.093704 6.471217 6.431898 3.924585 2.184064 3.449887 3.346119 4.711535 4.427338 4.618683 5.852433 4.358996 0.000000 5.022330 5.054705 6.167904 4.841164 5.782426 5.968649 4.671946 3.415502 6.201033 5.710190 3.948662 2.176618 3.426597 6.058123 7.084544 1.094132 2.174107 6.829003 7.723934 7.615770 5.042063 4.904979 6.675277 5.776675 2.538320 5.676625 7.481211 0.000000 5.784987 6.443183 6.448875 2.420939 3.967853 6.671394 2.689370 3.882794 6.388174 6.863443 3.450665 3.453015 2.167034 6.109754 6.902833 2.193729 1.093129 6.387176 7.115166 6.876263 4.348488 6.116535 7.778394 7.226247 4.378542 6.045602 7.404885 2.532617 0.000000 5.964651 7.183129 6.510764 6.304626 5.579843 4.678413 5.653033 5.529247 3.448241 4.999381 5.182565 6.109459 5.442512 2.171628 3.926845 6.337288 6.024944 1.095704 3.441980 2.179199 5.136165 4.641129 4.972815 6.086322 6.689277 2.488843 5.020076 7.052669 6.530677 0.000000 5.266099 6.838350 4.616533 6.769050 4.745240 4.603774 5.656266 5.566190 3.446623 5.916594 4.872132 6.858065 5.741543 3.926237 2.167599 7.487060 7.005546 3.441292 1.095080 2.181845 3.977855 6.253257 6.100293 6.704568 7.519438 5.020868 2.512743 8.534451 7.750331 4.348237 0.000000 6.374851 7.885584 6.278543 6.354495 4.921128 5.361964 5.553957 6.140674 3.936920 6.260595 5.387386 7.134909 5.794959 3.443526 3.443334 7.437474 6.830558 2.180750 2.183819 1.095101 4.848729 6.231465 6.309917 7.271769 7.868068 4.339830 4.355760 8.357455 7.354798 2.511580 2.515701 0.000000 0.3739979 0.2806609 0.2042086 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9900 LenP2D= 31716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.75013005510 -1308.93130472906 -0.181174673963 -1309.21489510550 -0.283590376438 -1305.74420228205 3.470692823445 -1309.14380400148 -3.399601719427 -1308.09474809302 1.049055908459 -1309.43558824384 -1.340840150820 -1309.41991473525 0.015673508597 -1309.44616613037 -0.026251395127 -1309.47635000893 -0.030183878555 -1309.47734837333 -0.000998364404 -1309.47744924655 -0.000100873222 -1309.47748388615 -0.000034639601 -1309.47749403311 -0.000010146958 -1309.47749325210 0.000000781013 -1309.47749488352 -0.000001631422 -1309.47749497461 -0.000000091084 -1309.47749508235 -0.000000107741 -1309.47749508796 -0.000000005615 -1309.47749508835 -0.000000000389 -1309.47749508846 -0.000000000104 -1309.47749508851 -0.000000000054 -1309.47749508850 0.000000000011 -1309.47749509 23 1.306376275299e+03 -6.540970053611e+03 2.191055061355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68970259e-02 -3.68992428e-01 -2.00903267e+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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029818706 0.073702253 -0.088179561 -0.020540234 -0.173429512 -0.042439238 -0.041169007 0.059060525 0.177648556 0.090738940 0.018570557 -0.025021677 -0.057990467 0.053385225 0.056702693 -0.039124357 0.015051031 -0.040120140 -0.026996922 -0.057119054 -0.024517617 0.053747694 0.012287483 -0.012187998 0.007967435 -0.011759404 0.006183982 0.002460728 -0.006539242 -0.000897654 -0.004476549 0.017416437 0.012735732 -0.005712202 -0.015489729 -0.009115131 -0.006331069 -0.015740888 -0.008088158 -0.000413288 -0.005520813 -0.003337578 -0.000941269 -0.000689524 0.011686471 0.001992158 -0.005793400 -0.004043388 0.013083836 0.010608567 0.001048032 -0.002516075 0.005204260 -0.008864316 0.001257068 0.007497269 0.007527692 0.000069050 0.010919055 0.000775689 0.004122337 -0.003745021 -0.002547247 0.000577426 -0.000893359 -0.002642952 0.001082900 0.002892967 0.002852545 0.002847926 0.004419062 0.000859043 -0.000599830 0.002255382 0.002077710 0.000147473 -0.003085964 -0.004164452 -0.000443629 -0.000615780 -0.003277289 0.000643482 -0.001244429 -0.000806391 -0.002483753 0.000177132 0.001295226 -0.000438124 0.001583033 -0.003579508 -0.000108711 0.001274658 0.002702951 -0.000271670 0.005361225 -0.000266029 0.177648556 0.034681930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.56340990249 -1309.56360995138 -0.000200048886 -1309.56356647854 0.000043472837 -1309.56361200532 -0.000045526782 -1309.56361344188 -0.000001436554 -1309.56381393807 -0.000200496195 -1309.56381142283 0.000002515241 -1309.56381440117 -0.000002978340 -1309.56381454299 -0.000000141818 -1309.56381461484 -0.000000071852 -1309.56381463168 -0.000000016838 -1309.56381463388 -0.000000002198 -1309.56381463404 -0.000000000165 -1309.56381463415 -0.000000000105 -1309.56381463414 0.000000000012 -1309.56381463 15 1.304263826853e+03 -6.451524077367e+03 2.148274807415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299837 -18.819517 -18.819249 -18.785057 -18.783729 -14.230102 -14.057582 -10.003521 -9.988413 -9.970173 -9.968303 -9.965699 -9.964827 -9.963393 -9.942757 -9.930228 -9.927963 -9.925929 -9.924189 -9.921804 -7.891845 -5.912167 -5.909910 -5.908299 -1.129337 -0.984622 -0.974498 -0.897617 -0.868112 -0.848444 -0.785344 -0.770801 -0.743467 -0.698374 -0.692518 -0.672800 -0.659692 -0.625302 -0.594101 -0.567222 -0.560072 -0.539564 -0.522138 -0.489738 -0.487563 -0.482514 -0.479463 -0.468995 -0.450207 -0.447744 -0.440854 -0.437322 -0.426555 -0.413556 -0.407865 -0.394300 -0.389244 -0.382250 -0.380564 -0.370202 -0.367094 -0.349288 -0.336692 -0.323262 -0.292996 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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 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 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 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 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 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 0.74110 1.22727 0.97909 1.00400 1.14584 0.61429 1.79668 1.79621 1.79696 0.21008 0.20867 0.20909 0.68698 0.69514 0.69801 0.52378 0.33051 0.38939 1.13287 0.85888 0.98142 1.01701 1.23003 0.82788 1.19850 0.49856 0.29133 0.48790 1.13287 0.85887 0.98263 1.01954 1.23727 1.14998 0.86916 0.49144 0.45945 0.30485 1.13277 0.85881 0.99259 0.93119 0.90307 1.26634 1.11388 0.21522 0.41522 0.36822 1.13277 0.85880 0.99363 0.93048 1.16749 1.14919 0.96549 0.35486 0.34987 0.28470 1.15987 0.83023 0.86524 0.88682 0.96418 0.91435 0.98346 0.39550 0.08476 0.20245 1.15967 0.83046 0.89555 0.64571 0.95588 0.99218 0.95962 0.11737 0.20695 0.21170 1.17446 0.81385 0.74728 0.60426 0.79528 0.90567 0.86376 0.03932 0.00404 0.11885 1.17440 0.81407 0.76304 0.36270 0.81627 0.81941 0.93640 0.16801 -0.08699 -0.09716 1.17424 0.81434 0.73293 0.72004 0.94481 0.92728 0.82230 0.21411 0.20942 0.11870 1.17437 0.81393 0.75752 0.57706 0.88453 0.88846 0.84492 0.07138 0.11699 0.19409 1.17442 0.81402 0.75881 0.56536 0.88657 0.91352 0.80264 0.02281 0.19107 0.12392 1.17441 0.81394 0.77003 0.36614 0.90141 0.79528 0.87101 -0.12785 -0.00168 0.04411 1.17437 0.81406 0.75240 0.54025 0.76816 0.92355 0.92316 0.23360 0.04367 0.15135 1.17441 0.81403 0.75776 0.54671 0.75956 0.91973 0.92596 0.22127 0.04821 0.15640 1.17441 0.81412 0.75770 0.53513 0.88673 0.88539 0.83280 0.02923 0.06456 0.19699 1.17440 0.81404 0.75894 0.56763 0.92765 0.87524 0.80499 0.16703 0.10598 0.15577 1.17442 0.81412 0.75535 0.53888 0.76436 0.91245 0.92736 0.23603 0.01573 0.08811 1.17442 0.81415 0.75691 0.52916 0.75913 0.91820 0.92620 0.22201 0.01974 0.09416 1.17443 0.81416 0.75789 0.53883 0.75572 0.94099 0.89983 0.21775 0.14587 -0.01460 0.49708 0.16824 0.51132 0.28187 0.50418 0.23197 0.50441 0.20990 0.50494 0.19756 0.51577 0.24865 0.50785 0.19639 0.51199 0.23396 0.50504 0.19995 0.51507 0.25363 0.51446 0.24582 0.51465 0.24777 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 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.946899 -0.524389 -0.506082 -0.197317 -0.187290 -0.286861 0.024895 -0.066767 0.329841 -0.678159 -0.323233 -0.253128 0.393188 -0.324577 -0.324026 -0.177057 -0.351682 -0.226811 -0.214089 -0.230872 0.334681 0.206804 0.263845 0.285694 0.297505 0.235578 0.295759 0.254047 0.295011 0.231293 0.239722 0.237577 0.00000 2.07795416e-01 6.46296878e-02 -2.41259617e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5282 0.1643 -6.1322 6.1571 -130.0436 -130.3075 -122.2428 -19.2201 -0.1468 8.5302 -2.5123 -2.7762 5.2885 -19.2201 -0.1468 8.5302 46.8726 111.7370 -41.4059 11.2498 -29.2827 -33.4261 15.3937 23.7487 -41.9119 -19.5576 -3833.9525 -2822.5836 -1017.8347 -208.0507 -162.2371 -259.4192 56.9997 -75.1787 27.4211 -1146.9919 -729.6851 -605.3245 63.4363 -62.5096 -64.7686 0 -1309.5638146 6.726E-9 8.988E-6 -1.8678541,-2.0640243,3.9318784,-14.2896572,-0.1091117,6.3420096 C01 [X(C13H12N2O4S1)] 0.2077954 0.0646297 -2.4125962 @ -0.000009052 -0.000012368 -0.000003700 0.000007037 -0.000003143 -0.000008628 0.000005846 -0.000013248 0.000001982 -0.000015270 0.000006465 0.000006890 -0.000005706 -0.000002107 0.000001584 0.000002297 -0.000008323 0.000007784 0.000004846 0.000004874 0.000001727 0.000034653 0.000021617 -0.000014205 -0.000000160 0.000006877 -0.000009500 0.000007594 -0.000017187 -0.000021923 -0.000011648 -0.000011041 0.000006436 -0.000005363 0.000001131 0.000001518 0.000007882 0.000014447 0.000001212 -0.000009275 -0.000015336 0.000005105 -0.000001055 -0.000005368 0.000003210 0.000011384 0.000011982 -0.000005224 -0.000004752 0.000005610 0.000000841 -0.000005656 0.000014057 0.000017010 -0.000009389 -0.000014791 0.000007537 -0.000005066 -0.000006639 -0.000004910 -0.000000541 0.000000393 -0.000001564 0.000003039 0.000005492 0.000000499 0.000006144 -0.000003594 -0.000005114 0.000006511 -0.000001236 -0.000002997 0.000007927 0.000004852 -0.000007910 -0.000000136 0.000007930 0.000003114 -0.000002906 -0.000005497 0.000001402 0.000005576 0.000013318 -0.000006071 0.000002014 0.000013888 -0.000000204 -0.000007476 0.000000553 0.000006489 -0.000007048 -0.000009173 0.000006153 -0.000012250 -0.000004436 0.000011458 280.21509999999984 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292016 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25324.inp" -scrdir="/scratch/" chk=000292016-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292016 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000187 0.000050 0.080300 0.030418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.4216343549 232 540 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 280.21509999999984 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631181 0.000000 1.624010 2.853264 0.000000 6.483502 7.581701 6.624552 0.000000 5.403230 6.800439 5.099921 2.281788 0.000000 2.045496 2.949782 2.959719 7.241859 6.078191 0.000000 5.338636 6.551813 5.378921 1.290070 1.288200 6.116646 0.000000 1.902214 2.837782 2.835675 4.768772 4.167153 3.175278 3.755979 0.000000 2.871369 4.152524 3.383594 6.568010 5.268428 1.427107 5.450827 3.404938 0.000000 2.841286 3.040986 4.161051 7.841279 7.041728 1.479540 6.850727 3.682812 2.509005 0.000000 2.847606 4.102067 3.131531 3.648131 2.768304 3.866321 2.494225 1.401623 3.588357 4.650659 0.000000 2.845732 3.074781 4.062692 5.026335 5.036241 3.972794 4.300054 1.406183 4.373527 3.969978 2.477261 0.000000 4.148382 5.206468 4.515581 2.381132 2.382156 5.068936 1.490408 2.387839 4.671501 5.649489 1.410660 2.809664 0.000000 3.941784 5.096721 4.655842 6.319526 5.349219 2.513262 5.381239 3.919127 1.426586 2.946572 3.975775 4.613142 4.699977 0.000000 3.352742 4.837136 3.144200 6.619667 4.905499 2.437288 5.417985 3.979948 1.428220 3.789200 3.783069 5.203266 4.932712 2.463456 0.000000 4.166373 4.474498 5.207095 4.184092 4.813737 5.169961 3.792031 2.419639 5.308911 5.136512 2.854612 1.414989 2.432334 5.263599 6.089190 0.000000 4.692236 5.382424 5.401163 2.773527 3.652787 5.636794 2.500322 2.790122 5.440369 5.877648 2.475219 2.451426 1.412257 5.305242 5.981598 1.411067 0.000000 5.063811 6.370430 5.493221 6.134867 5.094244 3.786137 5.292070 4.825243 2.457358 4.350589 4.491054 5.592124 4.993134 1.410595 2.831231 6.006851 5.738092 0.000000 4.607916 6.153733 4.279768 6.409234 4.595377 3.734483 5.295887 4.850414 2.456435 4.956353 4.292615 6.062349 5.179997 2.831158 1.407526 6.711912 6.335605 2.448113 0.000000 5.339944 6.824161 5.341014 6.167018 4.699734 4.267057 5.236046 5.227838 2.841819 5.189575 4.628006 6.241264 5.215022 2.452258 2.452295 6.682427 6.228714 1.414407 1.417313 0.000000 2.987968 4.467027 2.736843 3.995685 2.450325 3.862678 2.716005 2.193342 3.393596 4.933041 1.093835 3.472352 2.187687 3.975541 3.172195 3.948139 3.465593 4.318553 3.566377 4.130411 0.000000 3.212285 3.418025 4.670583 7.274901 6.772794 2.201729 6.409399 3.447874 2.830110 1.111531 4.407134 3.447742 5.173322 2.803663 4.226005 4.425818 5.204830 4.171200 5.224004 5.210148 4.887748 0.000000 3.820147 4.016090 4.968122 8.666568 7.803977 2.090289 7.684391 4.728330 2.845951 1.105333 5.586664 5.034951 6.569216 3.098528 4.074163 6.136670 6.829730 4.403078 5.139376 5.280307 5.773362 1.800764 0.000000 2.805451 2.409399 4.189909 8.384426 7.631276 2.101960 7.391585 3.886257 3.403673 1.102351 5.054049 4.015064 6.088718 4.012276 4.538620 5.294951 6.214256 5.417782 5.814284 6.187112 5.393174 1.801944 1.788553 0.000000 2.935146 2.577304 4.351299 6.103692 6.101007 4.006849 5.394558 2.170872 4.716699 3.700169 3.454499 1.095223 3.904176 5.026044 5.675871 2.200444 3.455159 6.169678 6.687256 6.910950 4.358845 3.226084 4.759665 3.484439 0.000000 4.213266 5.082264 5.234552 6.620031 5.987309 2.781142 5.801015 4.074304 2.195802 2.628494 4.378491 4.439141 4.961889 1.094712 3.461351 5.039124 5.280147 2.168984 3.925794 3.438668 4.622757 2.168862 2.729365 3.694711 4.707622 0.000000 3.156177 4.581142 2.526740 7.130146 5.284043 2.626136 5.869620 4.163145 2.177371 4.090149 4.060571 5.459342 5.347793 3.448116 1.093704 6.471217 6.431898 3.924584 2.184065 3.449887 3.346119 4.711535 4.427338 4.618682 5.852433 4.358996 0.000000 5.022329 5.054704 6.167904 4.841165 5.782426 5.968648 4.671946 3.415502 6.201033 5.710190 3.948661 2.176617 3.426597 6.058123 7.084544 1.094132 2.174107 6.829003 7.723935 7.615770 5.042063 4.904979 6.675276 5.776675 2.538319 5.676625 7.481211 0.000000 5.784987 6.443183 6.448876 2.420939 3.967854 6.671394 2.689370 3.882794 6.388174 6.863444 3.450666 3.453015 2.167035 6.109754 6.902833 2.193730 1.093129 6.387177 7.115166 6.876264 4.348489 6.116535 7.778395 7.226247 4.378542 6.045603 7.404885 2.532617 0.000000 5.964650 7.183128 6.510764 6.304626 5.579844 4.678412 5.653033 5.529247 3.448241 4.999381 5.182565 6.109459 5.442512 2.171628 3.926844 6.337288 6.024945 1.095704 3.441979 2.179199 5.136164 4.641129 4.972815 6.086322 6.689278 2.488843 5.020075 7.052670 6.530678 0.000000 5.266100 6.838351 4.616533 6.769050 4.745241 4.603774 5.656267 5.566191 3.446623 5.916595 4.872133 6.858066 5.741544 3.926238 2.167600 7.487061 7.005547 3.441292 1.095080 2.181845 3.977855 6.253258 6.100293 6.704568 7.519439 5.020869 2.512744 8.534451 7.750332 4.348237 0.000000 6.374852 7.885584 6.278543 6.354495 4.921128 5.361964 5.553957 6.140675 3.936920 6.260596 5.387386 7.134909 5.794960 3.443527 3.443334 7.437475 6.830558 2.180750 2.183819 1.095101 4.848729 6.231465 6.309917 7.271769 7.868069 4.339831 4.355760 8.357456 7.354799 2.511580 2.515701 0.000000 C13H12N2O4S 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 0 280.21509999999984 AuxInfo=1/0/N:10,20,18,19,16,14,15,17,12,11,9,13,8,6,7,4,5,2,3,1/E:(3,4)(6,7)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s6;s6;s8;s8;s7s11;s9;s9;s12;s13s16;s14;s15;s18s19;s11;s10;s10;s10;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3739979 0.2806609 0.2042086 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= 11026 NPrTT= 56400 LenC2= 9900 LenP2D= 31716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.76358800268 -1308.86029138487 -0.096703382186 -1296.91095866771 11.949332717154 -1308.82485813104 -11.913899463326 -1308.80790284479 0.016955286250 -1309.49339271750 -0.685489872707 -1309.52084948229 -0.027456764791 -1309.54504397331 -0.024194491020 -1309.55908103753 -0.014037064217 -1309.56154883007 -0.002467792543 -1309.56241477762 -0.000865947554 -1309.56341234868 -0.000997571054 -1309.56352854221 -0.000116193536 -1309.56355751493 -0.000028972721 -1309.56356542996 -0.000007915025 -1309.56386837084 -0.000302940879 -1309.56386778151 0.000000589329 -1309.56386861380 -0.000000832291 -1309.56386907519 -0.000000461394 -1309.56386926535 -0.000000190153 -1309.56386931209 -0.000000046741 -1309.56386931620 -0.000000004113 -1309.56386931723 -0.000000001033 -1309.56386931751 -0.000000000271 -1309.56386931749 0.000000000010 -1309.56386931750 -0.000000000008 -1309.56386932 26 1.304263423375e+03 -6.451523232905e+03 2.148274305858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604089. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 1.13D+03 2.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 5.45D+02 6.03D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 2.40D+00 2.09D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 2.83D-03 5.14D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 6.01D-07 5.77D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 5.21D-11 6.12D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 6.85D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.28D-15 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.903 -15.633 241.999 -9.647 -13.418 166.830 408.517 -62.919 618.089 -47.341 -48.135 442.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828.200S 2018-04-10T12:57:02.000+02:00 -88.29984 -18.81953 -18.81926 -18.78504 -18.78375 -14.23011 -14.05758 -10.00353 -9.98842 -9.97018 -9.96831 -9.96570 -9.96484 -9.96340 -9.94275 -9.93023 -9.92797 -9.92594 -9.92420 -9.92181 -7.89185 -5.91217 -5.90991 -5.90830 -1.12934 -0.98462 -0.97450 -0.89762 -0.86811 -0.84845 -0.78535 -0.77081 -0.74347 -0.69838 -0.69252 -0.67280 -0.65969 -0.62530 -0.59410 -0.56722 -0.56007 -0.53957 -0.52214 -0.48974 -0.48757 -0.48252 -0.47947 -0.46900 -0.45021 -0.44775 -0.44086 -0.43733 -0.42656 -0.41356 -0.40787 -0.39430 -0.38925 -0.38225 -0.38057 -0.37020 -0.36709 -0.34929 -0.33669 -0.32326 -0.29300 -0.28856 -0.28318 -0.28145 -0.27618 -0.26829 -0.26153 -0.25709 -0.25653 -0.25230 -0.24554 -0.20812 -0.15784 -0.13687 -0.10236 -0.07794 -0.05724 -0.05017 -0.03622 -0.02516 0.00323 0.04530 0.05309 0.06761 0.08061 0.08383 0.09249 0.09505 0.10233 0.11243 0.11647 0.12498 0.13134 0.13470 0.14407 0.15588 0.15850 0.16762 0.17509 0.18737 0.18867 0.19465 0.19991 0.21629 0.21898 0.23156 0.24209 0.24588 0.25611 0.26887 0.26929 0.28464 0.28684 0.29580 0.29987 0.30458 0.31099 0.31531 0.32717 0.32909 0.34556 0.34841 0.35499 0.35780 0.36009 0.36658 0.36763 0.37356 0.37806 0.38538 0.39471 0.40387 0.41523 0.41808 0.42729 0.43761 0.45320 0.46094 0.46827 0.47511 0.48018 0.49650 0.50874 0.51798 0.52541 0.53951 0.55750 0.56376 0.57426 0.59120 0.59561 0.60133 0.61074 0.61614 0.62400 0.63478 0.64954 0.65545 0.66182 0.66954 0.67757 0.69398 0.71405 0.71685 0.73555 0.74656 0.77147 0.78160 0.80699 0.83434 0.84443 0.86093 0.87153 0.88501 0.89581 0.90737 0.92963 0.94559 0.94697 0.96062 0.97665 0.99112 1.00806 1.03505 1.04921 1.07261 1.08524 1.09078 1.12079 1.13606 1.18218 1.18694 1.22780 1.26686 1.31582 1.32360 1.35490 1.40104 1.42087 1.45047 1.48080 1.53289 1.57437 1.73106 5.06768 5.10506 5.14363 7.40329 22.22370 22.27857 22.50503 22.51172 22.53309 22.53969 22.54425 22.59715 22.61442 22.64978 22.66091 22.72797 22.75148 31.32348 31.51748 41.41367 41.42743 41.43167 41.53695 191.64607 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 S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.946926 -0.524434 -0.506009 -0.197272 -0.187257 -0.286809 0.024906 -0.066733 0.329646 -0.677926 -0.323146 -0.253062 0.392887 -0.324763 -0.323823 -0.176991 -0.351689 -0.226733 -0.214057 -0.230964 0.334608 0.206772 0.263815 0.285621 0.297518 0.235672 0.295670 0.254020 0.295006 0.231275 0.239724 0.237603 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 C C C C C C C C C C C C C 0.946926 -0.524434 -0.506009 -0.197272 -0.187257 -0.286809 0.024906 -0.066733 0.329646 0.078281 0.011463 0.044455 0.392887 -0.089092 -0.028153 0.077029 -0.056682 0.004542 0.025666 0.006638 0.00000 -3.42440507e-02 6.93057835e-02 2.42093125e+00 2.01902664e+02 -1.56325202e+01 2.41998701e+02 -9.64687915e+00 -1.34178247e+01 1.66829507e+02 -6.7443 0.0009 0.0012 0.0014 5.1173 7.4029 14.7176 19.0437 38.1793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0915 18.8255 38.1428 53.2284 72.9968 95.0886 101.5450 150.7133 152.7469 181.7206 195.1302 205.3767 210.6325 234.9076 246.9464 281.6609 323.6614 342.0824 370.6443 396.2247 407.6757 423.0006 430.6417 450.0111 508.2403 515.1011 532.6383 545.2022 609.5988 633.8247 669.4600 681.4143 690.8073 701.1016 756.7423 774.9880 795.5345 811.2301 820.7102 837.3290 918.9084 928.2002 944.0241 960.2265 976.6961 979.6700 982.4446 997.8081 1007.6081 1008.6107 1028.9136 1049.1094 1073.7691 1080.8973 1083.3668 1096.6468 1140.2068 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