Gaussian 09 GINC-KIMIK2153 CBGUSER 000158269 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23400.inp" -scrdir="/scratch/" chk=000158269.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158269 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 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 2 3 4 5 27 7 26 8 9 12 13 8 10 14 15 16 11 17 18 11 19 20 21 22 23 24 25 1.6312 1.4513 1.4514 1.7128 0.986 1.4867 1.0275 1.5373 1.5332 1.5286 1.0976 1.5303 1.529 1.0952 1.0949 1.0988 1.5258 1.0967 1.0975 1.5276 1.0978 1.0967 1.0961 1.0967 1.0951 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 8 8 8 9 9 12 5 5 5 8 8 10 6 6 6 7 7 15 6 6 6 11 11 17 7 7 7 11 11 19 9 9 9 10 10 21 6 6 6 23 23 24 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 27 7 26 26 9 12 13 12 13 13 8 10 14 10 14 14 7 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 107.7021 107.458 104.2249 120.077 108.8945 107.3793 115.2906 117.4493 117.3512 115.2978 110.9534 110.5487 108.7268 110.5837 108.4432 107.4765 109.7804 109.9314 109.2276 112.5 108.7001 106.6036 113.2438 109.7007 108.5565 111.0719 107.943 106.022 111.6852 109.915 109.9333 109.1893 109.2065 106.7829 113.0071 108.7329 110.3858 108.4089 109.3486 106.7428 111.7391 109.5168 109.5233 109.4483 109.813 106.6679 110.7439 111.3675 110.7397 108.0143 107.8125 108.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 26 26 26 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 8 8 8 14 14 14 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 27 27 27 7 26 7 26 7 26 8 10 14 8 10 14 7 15 16 7 15 16 7 15 16 11 17 18 11 17 18 11 17 18 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 9 21 22 9 21 22 9 21 22 58.5154 -170.803 -57.0529 -78.5159 65.6617 166.7557 -49.0667 35.2902 179.4678 87.8197 -147.9167 -31.2767 -57.0815 67.1821 -176.1779 52.4735 177.1832 -67.3846 175.5388 -59.7515 55.6807 -66.704 58.0057 173.4379 -55.1743 -176.5258 66.2116 -178.2195 60.429 -56.8336 64.1734 -57.1781 -174.4408 178.091 -61.6917 58.5405 -58.6292 61.5881 -178.1797 59.5697 179.787 -59.9808 72.9995 -50.9642 -166.7925 -49.758 -173.7217 70.4499 -167.5806 68.4557 -47.3726 -73.0755 166.5084 49.7302 49.5972 -70.8189 172.4029 168.6517 48.2356 -68.5426 55.5736 177.0155 -66.3337 177.3447 -61.2134 55.4374 -66.2323 55.2096 171.8604 -52.6849 -174.1664 69.0556 67.9159 -53.5656 -170.3436 -176.0657 62.4528 -54.3252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5340 LenP2D= 17996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.62D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00366 0.00395 0.00497 0.00524 0.00598 0.00671 0.01290 0.01913 0.02016 0.03619 0.03721 0.04017 0.04310 0.04582 0.04659 0.04815 0.04842 0.05499 0.05505 0.05566 0.05613 0.05824 0.06162 0.07331 0.08177 0.08267 0.08364 0.08410 0.08480 0.09204 0.10057 0.11300 0.12009 0.12334 0.12927 0.14103 0.14826 0.15478 0.16007 0.16014 0.16137 0.16775 0.17620 0.18341 0.21011 0.21365 0.22766 0.25985 0.27574 0.27807 0.28360 0.29400 0.29479 0.29709 0.31099 0.32844 0.33889 0.33948 0.33963 0.34034 0.34060 0.34074 0.34102 0.34159 0.34210 0.34230 0.34247 0.34371 0.35225 0.38791 0.42547 0.44476 0.50340 0.84243 RFO step: Lambda=-7.76565813D-09. 1 2 0.00016309 0.00000010 0.00000009 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.56721 3.04174 3.04072 3.34713 1.89185 2.82144 1.94783 2.92900 2.93080 2.91722 2.10419 2.93353 2.93541 2.08872 2.08949 2.09693 2.92440 2.09298 2.09906 2.92364 2.09473 2.08701 2.09068 2.09820 2.08992 2.09256 2.08908 1.86686 1.89653 1.73823 2.12396 1.90982 1.88930 1.88192 2.07827 1.91084 2.05012 1.92678 1.93429 1.89083 1.94918 1.88565 1.87478 1.98700 1.86350 1.84329 1.94113 1.91873 1.90608 1.97395 1.92333 1.89965 1.91226 1.87778 1.87362 1.95606 1.91761 1.89559 1.92356 1.90597 1.86242 1.96451 1.86711 1.90859 1.90298 1.93942 1.87783 1.94469 1.92453 1.91425 1.90686 1.92310 1.84801 1.94133 1.93220 1.94046 1.88046 1.88486 1.88213 -0.98161 1.34077 -2.96849 -1.35544 1.07324 2.97433 -0.88018 0.62411 3.05278 1.39314 -2.74107 -0.71352 -0.98016 1.16881 -3.08683 0.94582 3.09280 -1.14014 3.11477 -1.02144 1.02881 -1.11573 1.03125 3.08150 -0.96150 -3.10629 1.14574 -3.12187 1.01652 -1.01463 1.10322 -1.04157 -3.07272 3.11605 -1.07695 1.01477 -1.01100 1.07918 -3.11228 1.05359 -3.13941 -1.04769 1.18553 -0.96757 -2.99917 -0.92049 -3.07359 1.17799 -3.03379 1.09630 -0.93530 -1.27000 2.92336 0.89454 0.90725 -1.18257 3.07180 3.02795 0.93813 -1.09069 0.96336 3.08394 -1.17073 3.10478 -1.05782 0.97069 -1.13786 0.98273 3.01124 -0.93409 -3.06492 1.19489 1.13481 -0.99601 -3.01939 -3.08149 1.07087 -0.95251 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00005 0.00011 0.00010 0.00005 0.00011 0.00010 0.00003 0.00009 0.00008 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00006 0.00000 0.00005 -0.00015 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00009 0.00008 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 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0.00003 -0.00010 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00024 0.00027 0.00019 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00039 -0.00038 -0.00040 -0.00006 0.00088 -0.00009 0.00084 -0.00016 0.00078 -0.00007 -0.00005 -0.00001 -0.00111 -0.00109 -0.00104 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00006 0.00008 0.00008 0.00003 0.00004 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 3.56719 3.04173 3.04073 3.34673 1.89185 2.82139 1.94778 2.92900 2.93081 2.91722 2.10419 2.93356 2.93539 2.08871 2.08949 2.09693 2.92441 2.09298 2.09906 2.92364 2.09473 2.08702 2.09068 2.09821 2.08993 2.09256 2.08908 1.86688 1.89643 1.73825 2.12401 1.90982 1.88930 1.88193 2.07851 1.91111 2.05031 1.92679 1.93428 1.89081 1.94918 1.88565 1.87479 1.98696 1.86355 1.84328 1.94114 1.91871 1.90611 1.97394 1.92333 1.89966 1.91224 1.87780 1.87362 1.95605 1.91761 1.89560 1.92356 1.90597 1.86242 1.96452 1.86711 1.90861 1.90295 1.93942 1.87782 1.94469 1.92454 1.91424 1.90685 1.92312 1.84800 1.94133 1.93220 1.94045 1.88046 1.88486 1.88214 -0.98200 1.34039 -2.96889 -1.35549 1.07412 2.97424 -0.87934 0.62395 3.05356 1.39307 -2.74112 -0.71353 -0.98127 1.16772 -3.08787 0.94582 3.09277 -1.14016 3.11477 -1.02146 1.02879 -1.11574 1.03122 3.08147 -0.96152 -3.10631 1.14572 -3.12189 1.01651 -1.01465 1.10319 -1.04159 -3.07275 3.11602 -1.07698 1.01474 -1.01103 1.07916 -3.11231 1.05357 -3.13942 -1.04771 1.18560 -0.96749 -2.99909 -0.92046 -3.07355 1.17804 -3.03378 1.09632 -0.93528 -1.27001 2.92337 0.89456 0.90723 -1.18257 3.07180 3.02792 0.93812 -1.09070 0.96337 3.08396 -1.17073 3.10479 -1.05781 0.97068 -1.13785 0.98273 3.01123 -0.93410 -3.06494 1.19488 1.13481 -0.99603 -3.01940 -3.08152 1.07083 -0.95254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.001538 0.000163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.109220e-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 1 1 1 1 2 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 2 3 4 5 27 7 26 8 9 12 13 8 10 14 15 16 11 17 18 11 19 20 21 22 23 24 25 1.8877 1.6096 1.6091 1.7712 1.0011 1.493 1.0307 1.55 1.5509 1.5437 1.1135 1.5524 1.5533 1.1053 1.1057 1.1096 1.5475 1.1076 1.1108 1.5471 1.1085 1.1044 1.1063 1.1103 1.1059 1.1073 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 8 8 8 9 9 12 5 5 5 8 8 10 6 6 6 7 7 15 6 6 6 11 11 17 7 7 7 11 11 19 9 9 9 10 10 21 6 6 6 23 23 24 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 5 4 5 5 27 7 26 26 9 12 13 12 13 13 8 10 14 10 14 14 7 15 16 15 16 16 11 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 106.9631 108.6632 99.5931 121.694 109.4248 108.249 107.8258 119.076 109.4833 117.4634 110.3963 110.8264 108.3365 111.6796 108.0395 107.4172 113.8468 106.7707 105.6128 111.2188 109.9353 109.2102 113.0988 110.1989 108.8421 109.5646 107.589 107.3503 112.074 109.8709 108.6091 110.2119 109.2041 106.7088 112.5581 106.9774 109.3544 109.0325 111.1206 107.5919 111.4226 110.2674 109.6785 109.255 110.1852 105.8834 111.2299 110.707 111.18 107.7425 107.9945 107.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 4 4 1 1 1 26 26 26 9 9 9 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 5 5 5 10 10 10 14 14 14 5 5 5 8 8 8 14 14 14 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 27 27 27 7 26 7 26 7 26 8 10 14 8 10 14 7 15 16 7 15 16 7 15 16 11 17 18 11 17 18 11 17 18 23 24 25 23 24 25 23 24 25 6 15 16 6 15 16 6 15 16 11 19 20 11 19 20 11 19 20 10 21 22 10 21 22 10 21 22 9 21 22 9 21 22 9 21 -56.2421 76.8203 -170.0819 -77.6608 61.492 170.4166 -50.4306 35.7586 174.9115 79.8212 -157.0515 -40.8818 -56.1592 66.9681 -176.8622 54.1914 177.2045 -65.325 178.463 -58.5239 58.9466 -63.9267 59.0863 176.5569 -55.0901 -177.9775 65.6459 -178.8702 58.2423 -58.1343 63.2099 -59.6775 -176.0541 178.5365 -61.7046 58.1421 -57.9263 61.8326 -178.3207 60.3661 -179.875 -60.0284 67.9261 -55.4376 -171.8397 -52.7401 -176.1038 67.4941 -173.8231 62.8132 -53.5889 -72.7659 167.4962 51.2534 51.9818 -67.7561 176.0011 173.4889 53.7509 -62.4918 55.1962 176.6969 -67.078 177.8906 -60.6087 55.6164 -65.1946 56.3061 172.5312 -53.5197 -175.6071 68.4619 65.0201 -57.0674 -172.9983 -176.5561 61.3564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.14479999999992 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631156 0.000000 1.451297 2.491299 0.000000 1.451413 2.487526 2.514795 0.000000 1.712789 2.639577 2.578725 2.554475 0.000000 4.408133 4.191826 5.397872 5.090770 3.125278 0.000000 2.737051 3.353192 3.921541 2.948573 1.486684 2.561702 0.000000 3.467641 3.341360 4.721407 3.820830 2.468212 1.537345 1.530344 0.000000 5.285341 5.439375 6.191342 5.859396 3.710733 1.533241 2.967908 2.529844 0.000000 3.988004 4.810801 4.928316 4.153774 2.469357 2.970318 1.528962 2.543721 2.527418 0.000000 4.818200 5.424109 5.572492 5.334287 3.117346 2.531322 2.548889 2.958364 1.525761 1.527553 0.000000 5.541056 4.933038 6.564881 6.183046 4.505801 1.528557 3.899940 2.519837 2.516992 4.374937 3.879899 0.000000 4.080483 3.839506 4.833179 5.040838 2.851803 1.097567 2.849557 2.156743 2.149479 3.357530 2.789686 2.132795 0.000000 2.765159 3.479777 4.069284 2.410101 2.117102 3.482064 1.095205 2.148524 3.895077 2.119950 3.452634 4.652917 3.863368 0.000000 3.130402 2.546407 4.406472 3.542259 2.663004 2.167313 2.178481 1.094946 3.476664 3.493459 3.948687 2.755529 2.471846 2.553037 0.000000 4.292590 4.151368 5.636851 4.334863 3.394606 2.155417 2.141321 1.098759 2.814051 2.849861 3.386344 2.706666 3.054777 2.372425 1.752226 0.000000 6.069696 6.151072 6.830186 6.789844 4.485713 2.167730 3.967178 3.480560 1.096682 3.469083 2.151891 2.762007 2.462537 4.947000 4.308559 3.812374 0.000000 5.923645 6.053180 6.967453 6.279670 4.418615 2.168605 3.364705 2.822860 1.097543 2.813784 2.152751 2.733857 3.061145 4.078923 3.819578 2.663508 1.761368 0.000000 4.757702 5.490698 5.827027 4.657640 3.400637 3.408583 2.149662 2.863720 2.816733 1.097812 2.144241 4.593783 4.058739 2.354698 3.865095 2.734212 3.803964 2.659369 0.000000 4.033116 5.167433 4.755785 4.122257 2.645445 3.951766 2.169916 3.488560 3.469464 1.096656 2.155483 5.411401 4.153117 2.512919 4.319092 3.853719 4.286324 3.811621 1.761104 0.000000 5.791642 6.494441 6.485939 6.213153 4.099105 3.475769 3.484715 3.945696 2.155616 2.156313 1.096057 4.666998 3.788591 4.250836 4.980842 4.194741 2.486530 2.448595 2.426592 2.497683 0.000000 4.568238 5.228626 5.065030 5.326615 2.879753 2.821651 2.870780 3.384173 2.156167 2.161432 1.096686 4.223252 2.634433 3.865556 4.198417 4.071505 2.449749 3.056329 3.051700 2.451409 1.758865 0.000000 6.316496 5.723684 7.199325 7.089073 5.188741 2.172884 4.722328 3.478488 2.758248 4.998539 4.189829 1.095075 2.470509 5.576346 3.753188 3.727717 2.549866 3.060082 5.269564 5.992770 4.851104 4.412069 0.000000 6.122546 5.562207 7.275727 6.546321 5.090913 2.180827 4.197204 2.794140 2.791382 4.555522 4.197550 1.095249 3.060555 4.785007 3.139195 2.526170 3.147355 2.555682 4.508877 5.644809 4.849644 4.774755 1.772170 0.000000 5.362907 4.457016 6.371966 6.036817 4.641657 2.172862 4.215350 2.759365 3.475162 5.003619 4.694806 1.095115 2.473157 4.868696 2.541766 3.031830 3.758514 3.753302 5.286580 5.999996 5.582704 4.921241 1.769793 1.772360 0.000000 2.367793 2.971402 2.850320 3.483611 1.027473 2.853793 2.138089 2.730219 3.424107 2.807311 2.921210 4.229291 2.267930 3.012808 2.946645 3.771668 3.988849 4.320912 3.835700 3.044455 3.923076 2.393027 4.728724 4.978701 4.400680 0.000000 2.237620 0.985969 2.763547 3.367153 2.838711 3.948153 3.672855 3.458920 5.260313 5.031307 5.368414 4.593920 3.393614 4.054211 2.678943 4.382357 5.823068 5.982739 5.795366 5.448834 6.456138 5.051737 5.246126 5.371173 4.065155 2.816615 0.000000 1.4620913 0.4947893 0.4291031 -9.95035 -9.91336 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27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74093 1.22756 0.97450 1.00786 1.18161 0.26806 1.79917 1.79657 1.80156 0.20846 0.20892 0.20682 0.73830 0.70740 0.77167 0.41083 0.42244 0.23657 1.13233 0.85941 0.93988 0.94330 1.29503 1.01526 1.15932 0.52228 0.30827 0.40303 1.13258 0.85897 0.96557 1.00178 1.11822 1.22323 1.05652 0.37161 0.44333 0.34702 1.13259 0.85896 0.96793 1.01115 1.21703 1.18596 0.99045 0.43883 0.42836 0.28836 1.15931 0.83097 0.81758 0.84546 0.90770 1.19634 0.96423 0.19890 0.52588 0.22063 1.17429 0.81416 0.72521 0.51334 0.86915 0.87383 0.88708 0.04682 0.00875 0.09956 1.17434 0.81406 0.72870 0.60291 0.85347 0.90176 0.84484 0.03607 0.02145 0.10545 1.17425 0.81414 0.72225 0.63108 0.90100 0.88706 0.89691 0.14514 0.11927 0.15900 1.17426 0.81421 0.72401 0.61173 0.88885 0.86637 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AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.887686 0.000000 1.609621 2.815530 0.000000 1.609082 2.845433 2.810963 0.000000 1.771226 2.795531 2.761237 2.740684 0.000000 4.389550 3.920811 5.511441 5.164266 3.173978 0.000000 2.817217 3.468851 4.136065 3.131409 1.493039 2.588453 0.000000 3.538957 3.325497 4.949720 3.913147 2.552071 1.549958 1.552359 0.000000 5.292156 5.234163 6.294869 6.025641 3.718465 1.550915 3.001736 2.546223 0.000000 4.086539 4.900291 5.125614 4.431484 2.445495 3.007061 1.553350 2.562850 2.556830 0.000000 4.842629 5.325232 5.672908 5.566118 3.085287 2.569845 2.578825 2.987588 1.547528 1.547123 0.000000 5.517392 4.591084 6.671457 6.207559 4.579126 1.543726 3.946158 2.546932 2.560729 4.434652 3.941206 0.000000 3.972863 3.423388 4.848486 5.051475 2.868677 1.113487 2.850588 2.174424 2.171349 3.383199 2.818844 2.156846 0.000000 2.840246 3.718514 4.270368 2.552174 2.083061 3.534932 1.105301 2.191246 3.978598 2.182760 3.520921 4.732378 3.867502 0.000000 3.182076 2.531806 4.645116 3.512837 2.778126 2.192818 2.186777 1.105711 3.509337 3.516687 3.991131 2.783603 2.504938 2.542356 0.000000 4.421472 4.248899 5.911735 4.470564 3.471304 2.178211 2.163841 1.109646 2.817489 2.836377 3.389745 2.767530 3.088269 2.453955 1.784850 0.000000 6.056924 5.863706 6.896730 6.951853 4.505607 2.190830 4.014452 3.508411 1.107557 3.517478 2.192226 2.794316 2.501046 5.037358 4.354541 3.825726 0.000000 5.965935 5.912059 7.115655 6.460479 4.432223 2.176838 3.396081 2.817472 1.110773 2.836782 2.181629 2.774961 3.084850 4.178363 3.827975 2.633572 1.779862 0.000000 4.877911 5.603142 6.058015 4.935827 3.384204 3.409054 2.155732 2.829250 2.831652 1.108484 2.177347 4.617039 4.061125 2.434243 3.831634 2.651295 3.840150 2.660138 0.000000 4.143527 5.323234 4.953406 4.431654 2.605382 4.006738 2.183958 3.513497 3.521533 1.104398 2.201055 5.484947 4.200664 2.526418 4.344667 3.838039 4.366339 3.852179 1.785617 0.000000 5.834083 6.421425 6.583803 6.484655 4.063878 3.526932 3.525023 3.983490 2.192025 2.178643 1.106340 4.746163 3.832521 4.338771 5.031640 4.201610 2.539784 2.498362 2.483441 2.540931 0.000000 4.545028 5.067024 5.094094 5.533556 2.836794 2.873938 2.903032 3.433512 2.187435 2.193601 1.110322 4.290188 2.672285 3.910466 4.262466 4.100626 2.500946 3.097979 3.099015 2.514606 1.768948 0.000000 6.270389 5.306815 7.261202 7.121976 5.258637 2.200599 4.778098 3.517623 2.810320 5.069890 4.260346 1.105940 2.509060 5.664479 3.797930 3.791737 2.588448 3.115893 5.311491 6.084178 4.940591 4.486065 0.000000 6.152071 5.330315 7.439185 6.609936 5.174109 2.195028 4.254408 2.816180 2.834023 4.617580 4.261092 1.107336 3.090143 4.894233 3.158631 2.578251 3.173300 2.591766 4.530703 5.716559 4.931469 4.845715 1.787651 0.000000 5.322389 4.077064 6.476068 5.988757 4.734412 2.199632 4.257917 2.793914 3.527077 5.064755 4.761921 1.105495 2.505851 4.926588 2.573669 3.110782 3.805264 3.798852 5.305749 6.071831 5.666874 4.995768 1.789026 1.788381 0.000000 2.327561 2.930036 2.897155 3.618879 1.030748 2.946148 2.170502 2.854006 3.449881 2.797158 2.889447 4.343869 2.335621 3.008013 3.113483 3.881818 4.023654 4.356373 3.834812 3.020096 3.880603 2.332625 4.835400 5.098059 4.543270 0.000000 2.392205 1.001126 2.956958 3.147832 3.665300 4.877777 4.405340 4.275252 6.222769 5.855407 6.312904 5.418412 4.348862 4.530479 3.394749 5.138657 6.820905 6.895741 6.549348 6.214780 7.405267 6.010435 6.103244 6.154669 4.776841 3.802712 0.000000 1.3103836 0.4836528 0.4195796 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 27791 LenC2= 5313 LenP2D= 17768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.95D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -952.573567279282 -952.562782674914 0.010784604369 -953.003492481838 -0.440709806924 -953.033449616312 -0.029957134474 -953.197395513011 -0.163945896699 -953.199833739757 -0.002438226746 -953.203001916146 -0.003168176389 -953.203120763614 -0.000118847468 -953.203134803993 -0.000014040379 -953.203137210779 -0.000002406786 -953.203086916916 0.000050293863 -953.203087356641 -0.000000439725 -953.203087173887 0.000000182754 -953.203087438106 -0.000000264220 -953.203087441399 -0.000000003293 -953.203087441995 -0.000000000596 -953.203087442123 -0.000000000128 -953.203087442140 -0.000000000017 -953.203087442142 -0.000000000002 -953.203087442 19 9.512126523097e+02 -4.106271627530e+03 1.269747846211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40658035e+00 5.54917937e-01 6.31138841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.091689241 -0.011492003 0.024876834 0.011582255 0.091558967 -0.015768735 -0.096632767 -0.030126423 0.133321993 -0.038893969 -0.040019738 -0.147445035 0.027955740 -0.015655365 -0.000037230 0.005223069 0.001551911 -0.008283616 -0.001929076 0.000986630 0.001382792 0.010491009 0.000955877 -0.004737152 -0.000628359 -0.000880202 0.004529766 0.003363534 -0.005869674 0.002962963 0.001766025 -0.002828219 0.000620571 -0.001877979 0.002933823 0.003349249 -0.004334751 -0.000105517 0.010176655 -0.009884874 0.000433632 -0.000832309 -0.006363771 0.004094681 -0.001528591 0.004799870 0.000409780 -0.005675858 0.005565285 0.002405578 0.004578795 0.003571705 0.001189572 -0.007126035 0.002266089 0.000419189 -0.006966476 -0.005777180 -0.002851267 -0.000557258 0.002993128 -0.006095841 0.001510540 -0.003223987 -0.000574397 0.008191106 0.005349025 0.001815928 0.004524083 0.003122555 -0.000847124 -0.006042381 -0.003147530 0.007036489 -0.001262501 -0.005873843 -0.002329374 0.001188444 -0.001170443 0.003883088 0.005049386 0.147445035 0.030040818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.277670970281 -953.277707651710 -0.000036681429 -953.277707382254 0.000000269456 -953.277896122300 -0.000188740046 -953.277894833423 0.000001288877 -953.277896537381 -0.000001703958 -953.277896401607 0.000000135774 -953.277896633187 -0.000000231580 -953.277896633747 -0.000000000560 -953.277896635359 -0.000000001612 -953.277896635411 -0.000000000053 -953.277896635419 -0.000000000008 -953.277896635 12 9.495388895595e+02 -4.041941720509e+03 1.239244868645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.339011 -18.804125 -18.794207 -18.793292 -14.059138 -9.959616 -9.911231 -9.910970 -9.906719 -9.900170 -9.899889 -9.887565 -7.928103 -5.947610 -5.946562 -5.945979 -1.018975 -0.920314 -0.913185 -0.866248 -0.763054 -0.704839 -0.685327 -0.629613 -0.616833 -0.569592 -0.544003 -0.513124 -0.504126 -0.476649 -0.446076 -0.432473 -0.418311 -0.410588 -0.401017 -0.383654 -0.375929 -0.352342 -0.349828 -0.346820 -0.333549 -0.323266 -0.307373 -0.291546 -0.287372 -0.285688 -0.280693 -0.277431 -0.272361 -0.264261 -0.253498 -0.241614 -0.133296 -0.063411 -0.025207 0.010993 0.036517 0.049687 0.083550 0.086489 0.098060 0.103258 0.120087 0.121430 0.131466 0.134246 0.156413 0.160782 0.165374 0.171367 0.177441 0.181006 0.189618 0.193329 0.209105 0.211013 0.222682 0.234915 0.239694 0.271037 0.277722 0.298282 0.304631 0.319780 0.333883 0.352034 0.356970 0.362564 0.373306 0.381211 0.398566 0.420411 0.437976 0.446209 0.457548 0.460960 0.472517 0.485852 0.502840 0.506722 0.526323 0.554118 0.581615 0.589384 0.621348 0.640749 0.679701 0.684730 0.719689 0.734143 0.743973 0.771695 0.783106 0.798551 0.827541 0.833396 0.857673 0.879469 0.901305 0.925454 0.952612 0.983001 0.996258 1.019316 1.052044 1.056028 1.066925 1.103778 1.121208 1.132472 1.155685 1.175878 1.194318 1.201786 1.233808 1.307382 1.363274 1.376643 1.406619 1.437107 1.455009 1.639752 4.991252 5.011672 5.046670 7.163065 22.448733 22.570694 22.588532 22.644777 22.651035 22.669246 22.673568 31.423578 41.356923 41.403121 41.450815 191.371191 121.098892 29.119475 29.118093 29.118126 22.046382 15.959466 15.957400 15.959504 15.958197 15.956643 15.957926 15.956887 18.409716 17.472222 17.477161 17.480220 2.565565 2.763011 2.871266 1.978616 1.438415 1.499932 1.580008 2.517716 1.461213 1.426757 1.378316 1.673036 1.477071 2.314588 1.489970 1.107851 1.940695 1.329524 1.287161 1.369133 1.863704 1.200901 1.241891 1.153538 1.202929 1.230292 1.149427 2.093703 1.600172 1.825258 1.671124 1.994982 1.586285 2.143824 2.442555 1.852708 3.479525 3.263707 3.109686 2.889034 1.422581 1.375409 1.136527 1.124004 1.095879 1.260078 1.174632 1.418175 1.220961 1.009295 1.296763 1.390014 1.186653 1.468573 1.278190 1.340038 1.133753 1.342136 1.279570 1.203638 1.422538 1.382796 1.509161 1.335659 1.415176 1.514214 1.662478 1.585118 1.817121 1.619119 1.468144 1.984245 1.862938 1.801478 2.261309 2.386704 2.515338 2.561225 2.315431 2.306618 2.539610 2.508200 2.294923 2.419945 2.310692 2.199325 2.294381 2.359588 2.519131 2.229006 2.378202 2.152685 2.330337 2.389561 2.485114 2.510560 2.531279 2.470137 2.929107 2.861754 2.846598 2.893475 2.862795 2.958011 2.897514 3.092925 3.056979 3.182711 3.123090 2.634364 2.646793 2.815944 3.015852 2.820567 2.694567 2.715121 2.798875 2.833093 2.604388 4.113865 3.015768 3.520780 4.543499 3.248176 3.168326 4.730195 13.801967 13.851177 13.884590 29.644163 57.420833 57.414512 57.412659 57.392252 57.376039 57.379953 57.385055 80.074814 105.859699 105.855369 105.851607 495.156587 9.495388895595D+02 PT3509.700S Sat Sep 2 03:55:29 2017 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 S O O O N C C C C C C C H H H H H H H H H H H H H H H 1.290770 -0.578111 -0.518823 -0.519642 -0.666994 -0.012205 -0.083044 -0.450099 -0.418777 -0.407895 -0.449892 -0.744147 0.178771 0.293352 0.236511 0.208466 0.208762 0.202402 0.205538 0.236016 0.219333 0.203583 0.219838 0.217651 0.215078 0.323075 0.390484 0.00000 -9.95962 -9.91123 -9.91097 -9.90672 -9.90017 -9.89989 -9.88756 -7.92810 -5.94761 -5.94656 -5.94598 -1.01898 -0.92031 -0.91318 -0.86625 -0.76305 -0.70484 -0.68533 -0.62961 -0.61683 -0.56959 -0.54400 -0.51312 -0.50413 -0.47665 -0.44608 -0.43247 -0.41831 -0.41059 -0.40102 -0.38365 -0.37593 -0.35234 -0.34983 -0.34682 -0.33355 -0.32327 -0.30737 -0.29155 -0.28737 -0.28569 -0.28069 -0.27743 -0.27236 -0.26426 -0.25350 -0.24161 -0.13330 -0.06341 -0.02521 0.01099 0.03652 0.04969 0.08355 0.08649 0.09806 0.10326 0.12009 0.12143 0.13147 0.13425 0.15641 0.16078 0.16537 0.17137 0.17744 0.18101 0.18962 0.19333 0.20911 0.21101 0.22268 0.23492 0.23969 0.27104 0.27772 0.29828 0.30463 0.31978 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-0.06039 -0.04614 0.03804 -0.27506 0.29188 0.75268 1.46447 0.23812 0.43681 -0.73480 0.06854 -0.08589 0.04824 0.03055 0.01415 -0.16540 0.13315 -0.01996 -0.01062 -0.01880 0.14569 -0.35354 -0.00087 0.00832 0.04402 0.02583 0.13675 -0.31304 -0.06501 -0.03858 0.13521 0.05057 0.06551 -0.02092 -0.12603 -0.04343 -0.02617 -0.14505 0.00666 0.00240 -0.00829 -0.00008 -0.00923 -0.00614 -0.00532 -0.00058 -0.06465 0.00556 -0.02411 -0.02912 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22731 0.97796 1.00543 1.18753 0.44854 1.79637 1.79535 1.79703 0.20932 0.21039 0.20752 0.69009 0.66361 0.71601 0.41672 0.50609 0.24564 1.13265 0.85921 0.96401 0.95664 1.07501 0.93717 1.32527 0.42690 0.32144 0.58021 1.13290 0.85882 0.98641 1.01159 1.10214 1.19037 0.96257 0.41942 0.47563 0.36092 1.13289 0.85883 0.98587 1.01317 1.19999 1.19774 0.85966 0.47047 0.47946 0.30137 1.15955 0.83075 0.83982 0.86416 0.88982 1.12804 0.97122 0.22405 0.48795 0.20646 1.17434 0.81418 0.72373 0.53643 0.86324 0.86236 0.88313 0.04087 -0.00157 0.10800 1.17441 0.81406 0.73178 0.61747 0.84519 0.89906 0.82597 0.05082 0.04286 0.09725 1.17429 0.81417 0.72177 0.64908 0.89665 0.87974 0.88819 0.13235 0.12332 0.14004 1.17431 0.81423 0.72267 0.62870 0.88109 0.85597 0.91665 0.14385 0.06140 0.21152 1.17430 0.81420 0.72403 0.64036 0.88128 0.87906 0.89655 0.09869 0.14150 0.14393 1.17429 0.81425 0.72188 0.62823 0.88319 0.89080 0.88268 0.15766 0.13094 0.15459 1.17426 0.81430 0.72420 0.71446 0.90483 0.88352 0.91538 0.21140 0.16925 0.22754 0.51657 0.29250 0.51258 0.21169 0.51049 0.24029 0.51115 0.29276 0.51466 0.27903 0.51235 0.29602 0.51126 0.28490 0.51216 0.25470 0.51406 0.27055 0.51482 0.28616 0.51081 0.27404 0.50990 0.28327 0.51031 0.26492 0.48620 0.17301 0.47461 0.14655 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 S O O O N C C C C C C C H H H H H H H H H H H H H H H 1.157985 -0.578491 -0.500768 -0.499465 -0.601837 -0.004719 -0.098867 -0.419598 -0.410378 -0.393892 -0.438516 -0.739151 0.190931 0.275729 0.249224 0.196093 0.206316 0.191626 0.203841 0.233136 0.215392 0.199026 0.215147 0.206832 0.224771 0.340792 0.378842 0.00000 1.71488601e+00 3.01074392e-01 5.13967278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3588 0.7653 0.1306 4.4274 -91.2544 -77.9336 -84.1943 -8.6452 0.0257 1.7621 -6.7936 6.5272 0.2665 -8.6452 0.0257 1.7621 59.7840 -1.1480 -18.1155 -8.7897 23.1227 -9.3154 28.2802 -4.3584 -5.0184 -4.6953 -2588.8509 -791.0298 -381.1281 -90.3856 65.9802 -51.2974 3.1364 51.5033 -4.9119 -485.5176 -527.2109 -203.9029 19.3556 6.9296 0.4470 0 -953.2778966 4.82E-9 1.226E-5 -5.0508879,4.8527787,0.1981093,-6.4274661,0.0190829,1.310086 C01 [X(C7H15N1O3S1)] 1.714886 0.3010744 0.0513967 @ 0.000043568 -0.000011189 0.000035730 -0.000011072 -0.000024641 -0.000015703 0.000003482 0.000003334 -0.000023043 -0.000001206 -0.000006326 -0.000037379 -0.000039048 0.000046454 -0.000011095 0.000000332 0.000001647 0.000001933 0.000009469 -0.000016301 0.000000530 0.000001252 0.000002767 0.000002149 -0.000000062 0.000002990 0.000007139 0.000003232 0.000001055 0.000002457 -0.000001389 0.000002338 0.000005998 -0.000002995 0.000001132 0.000004513 -0.000005923 0.000003462 0.000001362 0.000005327 -0.000003585 -0.000001430 -0.000000278 -0.000002599 -0.000007759 0.000006229 -0.000001988 0.000001672 -0.000003969 0.000004626 0.000010294 0.000003375 0.000001365 0.000009835 0.000008201 -0.000002543 0.000006720 0.000004485 -0.000001912 0.000003775 0.000000049 0.000003358 0.000011980 -0.000004472 0.000003363 0.000006823 -0.000004866 0.000004140 0.000005150 0.000001824 0.000000439 0.000004486 -0.000003182 0.000000415 -0.000000880 -0.000008327 -0.000012001 -0.000006921 -0.000004034 0.000000200 -0.000018337 178.14479999999992 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000158269 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-984.inp" -scrdir="/scratch/" chk=000158269-Freq.chk nprocshared=12 mem=21GB #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 000158269 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 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000478 0.000113 0.070165 0.014292 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.515530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.8800863882 158 360 158 52 52 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 27 27 27 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 0 178.14479999999992 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.887685 0.000000 1.609621 2.815530 0.000000 1.609081 2.845433 2.810964 0.000000 1.771227 2.795531 2.761238 2.740684 0.000000 4.389550 3.920810 5.511441 5.164266 3.173978 0.000000 2.817217 3.468850 4.136065 3.131408 1.493039 2.588453 0.000000 3.538957 3.325497 4.949720 3.913147 2.552070 1.549957 1.552358 0.000000 5.292156 5.234163 6.294869 6.025641 3.718465 1.550916 3.001736 2.546222 0.000000 4.086539 4.900290 5.125614 4.431483 2.445494 3.007062 1.553350 2.562850 2.556830 0.000000 4.842630 5.325232 5.672909 5.566118 3.085287 2.569845 2.578825 2.987587 1.547526 1.547124 0.000000 5.517392 4.591084 6.671457 6.207559 4.579126 1.543727 3.946158 2.546932 2.560729 4.434652 3.941205 0.000000 3.972863 3.423388 4.848486 5.051475 2.868676 1.113487 2.850588 2.174424 2.171349 3.383199 2.818845 2.156846 0.000000 2.840246 3.718514 4.270369 2.552174 2.083061 3.534933 1.105301 2.191246 3.978598 2.182759 3.520921 4.732378 3.867503 0.000000 3.182076 2.531806 4.645116 3.512836 2.778125 2.192818 2.186777 1.105711 3.509337 3.516686 3.991131 2.783604 2.504938 2.542356 0.000000 4.421472 4.248899 5.911735 4.470564 3.471303 2.178211 2.163840 1.109646 2.817489 2.836376 3.389744 2.767530 3.088269 2.453955 1.784850 0.000000 6.056925 5.863706 6.896730 6.951853 4.505607 2.190831 4.014452 3.508411 1.107557 3.517478 2.192225 2.794316 2.501047 5.037358 4.354542 3.825726 0.000000 5.965935 5.912059 7.115655 6.460479 4.432223 2.176839 3.396081 2.817472 1.110773 2.836783 2.181628 2.774961 3.084850 4.178363 3.827975 2.633572 1.779862 0.000000 4.877911 5.603142 6.058015 4.935827 3.384203 3.409055 2.155732 2.829250 2.831652 1.108483 2.177346 4.617040 4.061126 2.434242 3.831634 2.651295 3.840150 2.660138 0.000000 4.143527 5.323234 4.953406 4.431654 2.605383 4.006738 2.183958 3.513498 3.521534 1.104399 2.201056 5.484948 4.200665 2.526418 4.344668 3.838039 4.366340 3.852180 1.785617 0.000000 5.834083 6.421425 6.583803 6.484654 4.063878 3.526932 3.525022 3.983489 2.192024 2.178643 1.106339 4.746163 3.832522 4.338771 5.031640 4.201609 2.539784 2.498362 2.483440 2.540931 0.000000 4.545028 5.067024 5.094094 5.533556 2.836794 2.873938 2.903032 3.433512 2.187435 2.193601 1.110322 4.290189 2.672286 3.910465 4.262466 4.100626 2.500946 3.097979 3.099014 2.514606 1.768947 0.000000 6.270390 5.306815 7.261203 7.121976 5.258637 2.200600 4.778098 3.517622 2.810321 5.069891 4.260345 1.105940 2.509060 5.664480 3.797931 3.791736 2.588448 3.115893 5.311491 6.084179 4.940591 4.486065 0.000000 6.152071 5.330315 7.439185 6.609936 5.174108 2.195028 4.254408 2.816180 2.834023 4.617580 4.261092 1.107336 3.090143 4.894233 3.158631 2.578250 3.173300 2.591765 4.530703 5.716559 4.931468 4.845715 1.787651 0.000000 5.322389 4.077064 6.476069 5.988757 4.734412 2.199633 4.257917 2.793914 3.527078 5.064755 4.761921 1.105495 2.505851 4.926589 2.573670 3.110781 3.805264 3.798852 5.305749 6.071832 5.666873 4.995768 1.789026 1.788381 0.000000 2.327561 2.930035 2.897155 3.618879 1.030748 2.946148 2.170501 2.854005 3.449881 2.797158 2.889447 4.343869 2.335621 3.008013 3.113483 3.881817 4.023654 4.356373 3.834812 3.020096 3.880602 2.332625 4.835400 5.098059 4.543271 0.000000 2.392205 1.001126 2.956958 3.147831 3.665300 4.877777 4.405340 4.275252 6.222769 5.855407 6.312905 5.418412 4.348862 4.530480 3.394749 5.138657 6.820905 6.895741 6.549349 6.214780 7.405267 6.010436 6.103244 6.154669 4.776841 3.802712 0.000000 C7H15NO3S 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 0 178.14479999999992 AuxInfo=1/0/N:12,11,9,10,8,6,7,5,2,3,4,1/E:(10,11)/CRV:10.1,11.1/rA:27SOO1O1NCCCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s5;s6s7;s6;s7;s9s10;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3103837 0.4836528 0.4195796 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= 5671 NPrTT= 27791 LenC2= 5313 LenP2D= 17768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.95D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -952.612560261495 -952.825426702127 -0.212866440632 -952.496874270901 0.328552431226 -952.260532253868 0.236342017033 -952.260811793800 -0.000279539932 -951.274965711288 0.985846082513 -952.416152946047 -1.141187234759 -952.055590545745 0.360562400302 -953.232918320192 -1.177327774448 -953.144532712827 0.088385607365 -953.219570506592 -0.075037793765 -953.267704498512 -0.048133991920 -953.277727537816 -0.010023039305 -953.277878160896 -0.000150623080 -953.277890856737 -0.000012695841 -953.277892264573 -0.000001407836 -953.277892374021 -0.000000109449 -953.277892377308 -0.000000003287 -953.277892377466 -0.000000000158 -953.277892377457 0.000000000009 -953.277892377445 0.000000000012 -953.277892377 21 9.495388554904e+02 -4.041941678931e+03 1.239244844675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913345. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 2.09D+02 6.52D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 2.20D+02 3.32D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 7.92D-01 1.82D-01. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 3.95D-04 3.20D-03. 42 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 3.80D-08 3.48D-05. 6 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 4.54D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 6.56D-15 1.19D-09 XBig12= 9.70D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.333 5.066 113.763 -3.067 -1.315 101.092 234.157 3.352 216.604 -13.776 -5.558 237.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.900S Sat Sep 2 03:56:57 2017 -88.33901 -18.80412 -18.79421 -18.79329 -14.05914 -9.95961 -9.91123 -9.91097 -9.90672 -9.90017 -9.89989 -9.88757 -7.92810 -5.94761 -5.94656 -5.94598 -1.01898 -0.92031 -0.91319 -0.86625 -0.76306 -0.70484 -0.68533 -0.62961 -0.61683 -0.56959 -0.54400 -0.51312 -0.50413 -0.47665 -0.44608 -0.43247 -0.41831 -0.41059 -0.40101 -0.38365 -0.37593 -0.35234 -0.34982 -0.34682 -0.33355 -0.32327 -0.30737 -0.29155 -0.28737 -0.28569 -0.28069 -0.27743 -0.27236 -0.26426 -0.25350 -0.24161 -0.13330 -0.06341 -0.02521 0.01099 0.03652 0.04969 0.08354 0.08649 0.09806 0.10326 0.12009 0.12143 0.13146 0.13424 0.15642 0.16078 0.16537 0.17137 0.17744 0.18101 0.18962 0.19332 0.20911 0.21101 0.22268 0.23492 0.23970 0.27103 0.27772 0.29828 0.30463 0.31978 0.33387 0.35204 0.35697 0.36257 0.37330 0.38121 0.39856 0.42041 0.43797 0.44621 0.45754 0.46096 0.47251 0.48584 0.50283 0.50672 0.52631 0.55411 0.58162 0.58938 0.62135 0.64075 0.67971 0.68471 0.71969 0.73415 0.74397 0.77169 0.78312 0.79856 0.82755 0.83340 0.85766 0.87947 0.90130 0.92545 0.95262 0.98301 0.99626 1.01931 1.05206 1.05603 1.06693 1.10377 1.12120 1.13247 1.15568 1.17588 1.19432 1.20179 1.23382 1.30739 1.36329 1.37666 1.40661 1.43711 1.45502 1.63976 4.99124 5.01165 5.04669 7.16306 22.44873 22.57069 22.58853 22.64478 22.65103 22.66925 22.67357 31.42358 41.35693 41.40312 41.45082 191.37119 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 S O O O N C C C C C C C H H H H H H H H H H H H H H H 1.158002 -0.578494 -0.500772 -0.499463 -0.601949 -0.004892 -0.098353 -0.419902 -0.410016 -0.394186 -0.438645 -0.739132 0.190980 0.275639 0.249297 0.196169 0.206261 0.191544 0.203877 0.233176 0.215420 0.199061 0.215145 0.206829 0.224765 0.340803 0.378836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N C C C C C C C 1.158002 -0.199658 -0.500772 -0.499463 -0.261146 0.186088 0.177286 0.025564 -0.012211 0.042866 -0.024163 -0.092393 0.00000 -1.70319899e+00 3.46317960e-01 -1.15313373e-01 1.38332863e+02 5.06636971e+00 1.13762902e+02 -3.06654431e+00 -1.31491445e+00 1.01091526e+02 -17.4685 -5.7681 -0.0020 -0.0020 -0.0012 12.0760 22.5910 56.2513 83.5076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0622 56.1934 83.4626 135.5193 142.2805 179.2357 196.3728 215.4176 225.0455 271.2875 293.8109 294.4786 309.5134 335.7558 367.0818 384.3097 423.7225 426.1482 469.2943 487.2746 530.3879 614.4558 755.2939 771.1406 818.6358 846.9656 849.7835 861.4324 884.6034 940.5275 956.5060 969.3778 986.7054 990.2822 1026.2753 1044.1820 1079.4629 1097.4785 1106.6246 1143.9733 1155.6279 1206.4115 1247.4232 1258.9919 1276.1539 1283.2444 1304.0328 1319.4312 1333.2039 1342.5777 1345.7240 1361.5266 1389.5789 1394.9468 1448.9306 1453.5472 1467.0571 1476.5297 1476.9917 1479.4034 2930.7797 2959.4934 2963.5218 2969.5162 2977.1884 2987.1147 3027.0047 3034.7023 3038.9907 3049.9202 3063.2820 3064.9762 3072.8253 3459.8528 3484.1555 5.5593 4.8421 3.6143 4.1332 3.6399 1.6446 3.3129 1.5949 1.3920 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