Gaussian 09 GINC-KIMIK2028 CBGUSER 000245633 EM64L-G09RevD.01 1-Feb-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 272.12689999999986 0 1 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31941.inp" -scrdir="/scratch/" chk=000245633.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 000245633 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 15 16 16 16 18 18 18 19 19 20 20 11 17 17 18 8 8 9 9 17 12 14 11 13 16 12 15 14 21 15 22 23 24 25 19 26 27 20 28 29 30 1.3928 1.4053 1.3562 1.4776 1.2157 1.2137 1.2179 1.2169 1.2007 1.4868 1.4853 1.4131 1.3984 1.4867 1.4075 1.4008 1.4058 1.0996 1.3984 1.1028 1.1018 1.1073 1.0989 1.4939 1.1112 1.1059 1.3299 1.0936 1.0829 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 3 3 4 5 5 6 11 11 13 1 1 10 8 8 11 10 10 14 9 9 13 12 12 14 10 10 10 23 23 24 1 1 2 2 2 2 19 19 26 18 18 20 19 19 29 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 4 12 12 6 14 14 13 16 16 10 12 12 11 15 15 14 21 21 13 15 15 14 22 22 23 24 25 24 25 25 2 7 7 19 26 27 26 27 27 20 28 28 29 30 30 117.9951 115.189 126.1485 116.3896 117.4449 125.6554 117.1197 117.2249 117.7534 120.7505 121.495 120.9913 116.683 121.9249 121.6059 118.7251 119.6686 120.2607 120.4977 119.241 118.9522 119.1945 121.8532 118.4985 120.654 120.8475 111.8022 110.6564 113.0742 107.0942 106.9754 106.9136 104.2656 125.372 130.3599 108.7191 99.7793 109.6929 112.735 114.3184 110.5779 122.9608 114.387 122.6419 122.9479 124.2226 112.8294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 18 18 17 17 17 3 3 4 4 5 5 6 6 13 13 16 16 11 11 16 16 11 11 11 13 13 13 1 1 10 10 8 8 11 11 10 10 21 21 9 9 13 13 2 2 26 26 27 27 18 18 28 28 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 19 11 11 17 17 17 17 18 18 18 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 10 12 2 7 1 7 19 26 27 11 15 11 15 13 15 13 15 1 12 1 12 14 21 14 21 23 24 25 23 24 25 8 15 8 15 14 22 14 22 9 15 9 15 12 22 12 22 20 28 20 28 20 28 29 30 29 30 -74.1032 113.0276 -175.3124 5.2064 -178.9512 0.4936 89.799 -152.0059 -35.8696 149.2298 -31.0148 -32.1741 147.5813 -1.5707 178.5267 178.395 -1.5076 -171.3068 1.1842 9.0657 -178.4433 0.3737 -179.9011 179.9982 -0.2766 -48.3597 70.9247 -169.1707 132.0269 -108.6887 11.216 -9.869 170.3779 177.3336 -2.4194 -177.7352 2.2055 2.025 -178.0344 179.3887 -0.7114 -0.3399 179.56 179.3922 -0.5483 -0.5074 179.552 -162.4207 18.7155 87.9193 -90.9445 -39.4936 141.6426 -178.5736 1.4108 0.1975 -179.8181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8376 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00180 0.00242 0.00562 0.00690 0.00817 0.01525 0.01619 0.01641 0.01791 0.01845 0.02007 0.02053 0.02088 0.02104 0.02217 0.02360 0.03058 0.03815 0.06039 0.06355 0.07187 0.07402 0.08140 0.09324 0.10030 0.10880 0.11946 0.13842 0.14465 0.15745 0.15772 0.15931 0.15952 0.15993 0.16019 0.16067 0.18131 0.20190 0.21309 0.22186 0.22714 0.23084 0.23706 0.24776 0.24879 0.24983 0.25028 0.25036 0.25272 0.25824 0.26566 0.27497 0.29609 0.32260 0.32461 0.32909 0.33008 0.33206 0.33448 0.33548 0.33732 0.33818 0.33836 0.34343 0.34424 0.34576 0.35684 0.35897 0.39296 0.41974 0.43810 0.44478 0.45489 0.46349 0.48933 0.54773 0.58899 0.60473 0.75807 0.96407 0.96652 0.97052 1.02753 RFO step: Lambda=-9.29692934D-08. 1 2 0.00114464 0.00000083 0.00000071 0.00000002 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 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 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 2.64528 2.70000 2.56888 2.86886 2.43209 2.44069 2.43928 2.43576 2.34526 2.80885 2.80657 2.69505 2.65948 2.85894 2.69545 2.66201 2.66797 2.06601 2.64781 2.06470 2.08689 2.08765 2.08188 2.84505 2.08096 2.08369 2.56298 2.07532 2.07044 2.07193 2.08428 2.00545 2.16180 2.05470 2.06606 2.17225 2.05235 2.05859 2.07183 2.08926 2.12204 2.00092 2.18306 2.09790 2.15245 2.02463 2.10499 2.09513 2.10965 2.07832 2.07856 2.07337 2.13124 2.06467 2.10074 2.11770 1.93882 1.93745 1.93509 1.85779 1.89771 1.89462 1.84496 2.17309 2.26342 1.92579 1.77844 1.89197 1.96652 1.95823 1.93353 2.14908 2.02910 2.10493 2.11953 2.12159 2.04206 -2.29843 0.89808 -2.88721 0.31211 -3.04783 0.03194 1.51221 -2.67862 -0.63854 -2.93233 0.26002 0.24613 -2.84471 0.00336 3.13957 -3.13757 -0.00136 -3.10870 -0.01911 0.04390 3.13349 -0.00855 -3.13583 3.12182 -0.00547 -1.04693 1.01663 3.12402 2.10600 -2.11362 -0.00623 0.03363 3.12222 -3.05020 0.03839 3.06354 -0.06491 -0.02878 3.12596 -3.12900 0.01817 -0.00146 -3.13748 -3.13533 -0.00701 0.00071 3.12902 -2.04903 1.10565 2.25931 -0.86918 0.06264 -3.06586 -3.11567 0.02951 0.01228 -3.12573 0.00009 -0.00012 0.00009 0.00000 0.00001 -0.00006 -0.00001 0.00001 0.00007 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00022 0.00010 0.00005 -0.00004 -0.00004 -0.00003 -0.00001 0.00002 0.00016 0.00010 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00010 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00016 0.00015 0.00001 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00004 0.00006 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00010 -0.00011 -0.00003 -0.00005 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00075 -0.00085 -0.00044 -0.00052 0.00020 0.00029 0.00018 0.00016 0.00018 0.00136 0.00136 0.00152 0.00153 0.00006 0.00004 0.00011 0.00009 -0.00006 0.00004 -0.00009 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00037 0.00035 0.00033 0.00034 0.00033 0.00030 0.00014 0.00013 0.00004 0.00003 -0.00009 -0.00011 -0.00009 -0.00010 -0.00003 -0.00001 -0.00005 -0.00003 0.00010 0.00012 0.00008 0.00010 0.00060 0.00056 0.00066 0.00063 0.00057 0.00053 0.00004 -0.00006 0.00008 -0.00002 0.00022 -0.00037 0.00018 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00009 -0.00007 -0.00007 -0.00008 0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00010 0.00014 -0.00011 -0.00003 0.00003 -0.00001 -0.00002 -0.00009 0.00007 0.00002 0.00009 -0.00019 0.00012 0.00012 -0.00005 -0.00006 0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00004 0.00009 0.00012 -0.00019 -0.00015 0.00010 0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00049 0.00006 -0.00043 -0.00068 -0.00030 -0.00003 0.00000 0.00005 0.00011 0.00055 0.00038 0.00045 0.00029 0.00010 0.00009 0.00005 0.00005 -0.00025 0.00014 -0.00035 0.00004 -0.00011 -0.00014 0.00000 -0.00004 -0.00017 -0.00015 -0.00009 -0.00027 -0.00025 -0.00020 0.00020 0.00037 -0.00025 -0.00008 0.00014 0.00014 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00007 0.00007 0.00006 0.00007 -0.00056 -0.00053 -0.00062 -0.00059 -0.00062 -0.00059 -0.00009 0.00001 -0.00012 -0.00002 0.00030 -0.00059 0.00028 0.00005 -0.00004 -0.00011 -0.00003 0.00001 0.00012 0.00009 0.00002 -0.00009 0.00006 -0.00002 -0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00014 -0.00014 0.00000 0.00002 -0.00001 -0.00001 -0.00009 0.00010 -0.00001 -0.00006 -0.00004 0.00013 0.00017 -0.00011 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00010 0.00022 -0.00030 -0.00018 0.00005 0.00003 0.00007 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00026 -0.00079 -0.00088 -0.00120 -0.00011 0.00026 0.00018 0.00021 0.00029 0.00191 0.00175 0.00198 0.00182 0.00016 0.00014 0.00016 0.00013 -0.00032 0.00018 -0.00044 0.00005 -0.00015 -0.00017 -0.00002 -0.00004 0.00020 0.00021 0.00024 0.00007 0.00008 0.00011 0.00034 0.00050 -0.00021 -0.00005 0.00005 0.00003 -0.00011 -0.00013 -0.00003 -0.00001 -0.00001 0.00001 0.00017 0.00019 0.00014 0.00016 0.00004 0.00003 0.00004 0.00003 -0.00005 -0.00006 -0.00005 -0.00005 -0.00004 -0.00005 2.64558 2.69941 2.56915 2.86891 2.43205 2.44058 2.43925 2.43577 2.34538 2.80894 2.80659 2.69496 2.65954 2.85892 2.69539 2.66197 2.66794 2.06601 2.64782 2.06472 2.08689 2.08764 2.08187 2.84505 2.08096 2.08367 2.56298 2.07532 2.07044 2.07193 2.08431 2.00544 2.16193 2.05456 2.06605 2.17227 2.05234 2.05858 2.07174 2.08936 2.12203 2.00086 2.18302 2.09803 2.15262 2.02452 2.10493 2.09513 2.10964 2.07833 2.07855 2.07337 2.13126 2.06466 2.10079 2.11766 1.93883 1.93747 1.93506 1.85778 1.89769 1.89464 1.84505 2.17332 2.26312 1.92561 1.77849 1.89200 1.96659 1.95822 1.93357 2.14913 2.02907 2.10491 2.11953 2.12160 2.04205 -2.29869 0.89730 -2.88809 0.31091 -3.04794 0.03220 1.51239 -2.67842 -0.63825 -2.93043 0.26176 0.24810 -2.84289 0.00352 3.13970 -3.13741 -0.00123 -3.10902 -0.01893 0.04346 3.13355 -0.00870 -3.13600 3.12179 -0.00551 -1.04673 1.01684 3.12426 2.10607 -2.11355 -0.00612 0.03397 3.12272 -3.05041 0.03834 3.06359 -0.06488 -0.02889 3.12582 -3.12903 0.01816 -0.00147 -3.13747 -3.13516 -0.00683 0.00085 3.12918 -2.04900 1.10568 2.25936 -0.86915 0.06259 -3.06592 -3.11572 0.02946 0.01224 -3.12577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000019 0.004108 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310574e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 12 13 13 14 15 16 16 16 18 18 18 19 19 20 20 11 17 17 18 8 8 9 9 17 12 14 11 13 16 12 15 14 21 15 22 23 24 25 19 26 27 20 28 29 30 1.3998 1.4288 1.3594 1.5181 1.287 1.2916 1.2908 1.2889 1.2411 1.4864 1.4852 1.4262 1.4073 1.5129 1.4264 1.4087 1.4118 1.0933 1.4012 1.0926 1.1043 1.1047 1.1017 1.5055 1.1012 1.1026 1.3563 1.0982 1.0956 1.0964 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 3 3 4 5 5 6 11 11 13 1 1 10 8 8 11 10 10 14 9 9 13 12 12 14 10 10 10 23 23 24 1 1 2 2 2 2 19 19 26 18 18 20 19 19 29 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 4 12 12 6 14 14 13 16 16 10 12 12 11 15 15 14 21 21 13 15 15 14 22 22 23 24 25 24 25 25 2 7 7 19 26 27 26 27 27 20 28 28 29 30 30 119.4204 114.9038 123.8618 117.7254 118.3763 124.4608 117.5907 117.9484 118.7069 119.7058 121.5842 114.6445 125.0803 120.2008 123.3261 116.0026 120.6069 120.0421 120.8738 119.0791 119.0925 118.7956 122.1112 118.2968 120.3637 121.3351 111.086 111.0076 110.8723 106.4437 108.7309 108.5536 105.7082 124.5091 129.6842 110.3396 101.8969 108.4019 112.6732 112.1986 110.7831 123.1334 116.2589 120.6034 121.4404 121.5581 117.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 18 18 17 17 17 3 3 4 4 5 5 6 6 13 13 16 16 11 11 16 16 11 11 11 13 13 13 1 1 10 10 8 8 11 11 10 10 21 21 9 9 13 13 2 2 26 26 27 27 18 18 28 1 1 1 1 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 19 19 19 11 11 17 17 17 17 18 18 18 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 16 16 16 16 16 16 12 12 12 12 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 10 12 2 7 1 7 19 26 27 11 15 11 15 13 15 13 15 1 12 1 12 14 21 14 21 23 24 25 23 24 25 8 15 8 15 14 22 14 22 9 15 9 15 12 22 12 22 20 28 20 28 20 28 29 30 29 -131.6904 51.4565 -165.4249 17.8828 -174.628 1.83 86.6432 -153.4739 -36.5856 -168.0103 14.8979 14.1021 -162.9897 0.1927 179.884 -179.7692 -0.0779 -178.1155 -1.095 2.5155 179.536 -0.4897 -179.6698 178.8669 -0.3132 -59.9846 58.2486 178.9933 120.6651 -121.1017 -0.357 1.9271 178.8901 -174.7633 2.1996 175.5277 -3.7192 -1.649 179.1041 -179.2784 1.0409 -0.0837 -179.7644 -179.6411 -0.4019 0.0404 179.2797 -117.401 63.3492 129.4492 -49.8006 3.5892 -175.6606 -178.5149 1.6908 0.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.12689999999986 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.180223 0.000000 3.907404 5.395394 0.000000 2.651677 3.540683 2.166028 0.000000 6.285170 8.337800 6.268637 6.958473 0.000000 6.279090 8.365645 4.943030 6.119767 2.166154 0.000000 2.317364 2.321613 5.421391 3.656256 6.912780 7.159109 0.000000 2.820470 4.313844 1.215731 1.213657 6.032489 5.057191 4.206013 0.000000 5.632444 7.726051 5.118557 5.957389 1.217949 1.216924 6.424710 4.971627 0.000000 2.442006 4.327082 4.734275 4.237912 4.122834 4.740588 3.181529 3.831965 3.780629 0.000000 1.392779 3.491365 3.537002 2.856745 4.920192 4.933293 2.767333 2.526868 4.250278 1.413075 0.000000 2.383550 4.368396 2.301208 2.312369 4.715448 4.126605 3.746758 1.486843 3.765669 2.465997 1.407457 0.000000 3.689738 5.674478 4.961416 4.967458 2.725100 3.571743 4.364016 4.295299 2.490743 1.398362 2.406762 2.808959 0.000000 4.148590 6.243525 4.153258 4.666621 2.310573 2.311011 5.041246 3.762424 1.485287 2.431645 2.765056 2.405659 1.405781 0.000000 3.667350 5.719740 2.773862 3.506885 3.567065 2.727825 4.812795 2.484944 2.487562 2.848587 2.427957 1.400804 2.450875 1.398428 0.000000 2.898179 4.204718 6.036501 5.215513 5.081809 6.071889 3.103111 5.045871 5.007524 1.486710 2.520992 3.823967 2.517524 3.804525 4.335182 0.000000 1.405315 1.356168 4.862451 3.101387 7.104563 7.212250 1.200704 3.679291 6.525539 3.148378 2.398382 3.398292 4.459153 5.059777 4.656703 3.173744 0.000000 3.566409 1.477563 6.639685 4.611114 9.473692 9.574618 2.794670 5.542965 8.913374 5.464777 4.769027 5.652004 6.809554 7.450999 6.975058 5.125403 2.393338 0.000000 4.261908 2.414862 7.784010 5.866854 9.863805 10.264282 3.396285 6.662640 9.465851 5.787446 5.411508 6.522228 7.159485 8.027363 7.774918 5.065237 3.149236 1.493859 0.000000 5.471981 3.664098 8.966186 6.977698 10.759097 11.263489 4.214692 7.818668 10.431533 6.777269 6.524533 7.649058 8.103492 9.032387 8.855310 5.931570 4.255901 2.482373 1.329936 0.000000 4.603116 6.474730 6.034406 6.048430 2.399059 3.889889 5.048237 5.394195 2.683590 2.173805 3.415658 3.908148 1.099648 2.166958 3.434905 2.751828 5.259014 7.527443 7.707141 8.558427 0.000000 4.555853 6.526657 2.529608 3.815849 3.917239 2.433777 5.716154 2.701455 2.711074 3.951305 3.433507 2.180306 3.450312 2.180221 1.102819 5.437941 5.539938 7.773831 8.682009 9.773135 4.340968 0.000000 2.701171 3.771321 6.164451 5.284263 5.894706 6.778114 3.316984 5.191945 5.761478 2.154308 2.779664 4.141896 3.316593 4.499458 4.849909 1.101803 3.044885 4.746157 4.561455 5.526854 3.624182 5.931595 0.000000 3.093019 3.941640 6.409331 5.268900 5.688763 6.633736 2.440976 5.311388 5.600576 2.144294 2.912920 4.215238 3.176177 4.393452 4.832203 1.107335 2.866358 4.594281 4.488176 5.200442 3.401906 5.916172 1.776914 0.000000 3.964140 5.259237 6.871490 6.231952 4.829657 6.177774 4.096465 5.956468 5.018979 2.167590 3.446389 4.628900 2.662793 4.061727 4.880881 1.098886 4.260006 6.112322 5.892575 6.648273 2.439875 5.962905 1.768759 1.772504 0.000000 4.139410 1.993943 6.794482 4.789410 10.268416 10.207657 3.756605 5.805271 9.627929 6.283894 5.429456 6.158613 7.622734 8.153514 7.533770 6.053512 3.179919 1.111235 2.179348 3.036208 8.407001 8.244223 5.588589 5.618782 7.064072 0.000000 3.861459 2.123106 6.655086 4.531505 9.377532 9.429719 2.503850 5.525761 8.805059 5.547841 4.863350 5.645901 6.806702 7.387160 6.905551 5.306423 2.532130 1.105932 2.194402 2.769363 7.522254 7.665706 5.150916 4.620335 6.288376 1.822589 0.000000 4.017485 2.482840 7.716619 5.985861 9.543208 10.044696 3.637334 6.632874 9.197567 5.444325 5.174148 6.373139 6.827550 7.766747 7.594343 4.612373 3.188203 2.185522 1.093554 2.129205 7.328754 8.543020 3.922192 4.224731 5.378371 2.777755 3.057086 0.000000 6.191196 4.521668 9.839400 7.915569 11.221661 11.893340 4.993992 8.688979 10.992693 7.287480 7.197901 8.408015 8.591127 9.625785 9.567071 6.266900 5.058186 3.483726 2.123229 1.082936 8.936732 10.531577 5.812963 5.557227 6.845194 4.009532 3.828691 2.508800 0.000000 6.009698 4.148088 9.264294 7.182850 11.231956 11.646368 4.491298 8.115033 10.865541 7.340853 7.017938 8.042838 8.627613 9.482275 9.245041 6.601332 4.688892 2.774667 2.135022 1.082070 9.111152 10.112127 6.321588 5.774120 7.345795 3.219606 2.691575 3.112683 1.803587 0.000000 0.6655069 0.1774029 0.1453514 -18.81504 -18.79953 -14.24468 -14.24058 -10.10241 -10.02412 -9.99929 -9.99411 -9.98358 -9.97048 -9.96699 -9.96072 -9.93102 -9.92070 -9.91473 -1.19681 -1.19262 -1.09600 -1.02848 -1.02367 -1.01407 -0.99727 -0.85819 -0.78929 -0.77656 -0.75313 -0.69856 -0.68601 -0.66999 -0.65558 -0.59319 -0.57130 -0.54540 -0.53837 -0.52703 -0.52303 -0.52116 -0.51543 -0.50140 -0.49554 -0.46706 -0.46399 -0.45920 -0.45058 -0.44294 -0.42759 -0.42443 -0.41912 -0.41128 -0.40897 -0.38417 -0.37722 -0.36944 -0.36439 -0.34271 -0.34012 -0.31569 -0.29601 -0.29537 -0.29193 -0.28800 -0.28234 -0.27910 -0.27249 -0.26705 -0.26088 -0.25798 -0.25622 -0.14332 -0.13530 -0.07677 -0.06263 -0.05381 -0.04426 0.00763 0.03668 0.05604 0.06080 0.07793 0.08863 0.09820 0.10583 0.11020 0.12405 0.12909 0.13590 0.13869 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41.48191 41.49409 41.51776 41.57049 41.58468 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 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0.81393 0.75371 0.59761 0.91925 0.95519 0.74905 0.20788 0.21952 0.20817 1.17435 0.81391 0.76744 0.35904 0.79510 0.94636 0.85061 -0.04914 -0.30040 0.20613 1.17433 0.81396 0.75103 0.61747 0.93049 0.94594 0.75475 0.18324 0.17559 0.19553 1.17412 0.81430 0.72000 0.74622 0.92011 0.90011 0.94257 0.20665 0.19612 0.22043 1.17443 0.81421 0.80630 0.11077 0.82687 0.82472 0.83571 0.07699 0.10328 0.13501 1.17441 0.81410 0.75375 0.65270 0.72759 0.95725 0.91430 0.06899 0.15203 0.13896 1.17444 0.81418 0.76479 0.42031 0.85167 0.84389 0.90676 0.12255 0.04794 0.09713 1.17440 0.81429 0.75571 0.57264 0.84860 0.87591 0.91142 0.18133 0.21840 0.20169 0.50327 0.19912 0.49443 0.18227 0.50674 0.24582 0.50139 0.21442 0.51106 0.24587 0.50763 0.24326 0.50679 0.24426 0.51213 0.24177 0.51729 0.25297 0.51792 0.25522 -5.4766 3.4883 -0.7093 6.5318 -118.8612 -122.3133 -113.8733 -5.2633 -3.6148 -4.5744 -0.5119 -3.9640 4.4759 -5.2633 -3.6148 -4.5744 -252.0338 50.3036 -13.5446 -24.4032 -14.8022 12.7187 4.9322 -2.5184 -11.8831 5.7725 -7251.5341 -1863.6878 -277.5043 -216.4148 -142.1823 51.0297 54.8416 82.2155 62.1302 -1467.7659 -1140.0929 -328.2751 2.3030 48.8109 15.4039 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 0 272.12689999999986 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222846 0.000000 4.312183 5.218549 0.000000 2.765394 3.178032 2.275277 0.000000 6.356289 8.521380 6.270488 7.139407 0.000000 6.411479 8.378739 4.793321 6.265268 2.282645 0.000000 2.364487 2.354307 3.982242 2.880840 7.271666 6.915651 0.000000 3.049294 4.076807 1.287007 1.291558 6.076208 5.036268 3.091950 0.000000 5.680346 7.774105 5.023929 6.070716 1.290812 1.288949 6.437079 4.937498 0.000000 2.378728 4.558978 4.846859 4.306763 4.178079 4.820315 3.932316 3.856751 3.793086 0.000000 1.399820 3.529882 3.688438 2.898508 5.010474 5.023453 2.847579 2.563879 4.284469 1.426159 0.000000 2.507807 4.251171 2.376065 2.387929 4.788325 4.173514 3.153096 1.486380 3.770069 2.472861 1.426372 0.000000 3.673621 5.865860 5.006800 5.066832 2.770930 3.651382 4.927695 4.302311 2.497602 1.407335 2.437754 2.819754 0.000000 4.195783 6.296637 4.123832 4.774396 2.376497 2.379394 5.073346 3.743806 1.485174 2.441984 2.799339 2.412241 1.411827 0.000000 3.775016 5.641055 2.723555 3.610020 3.637609 2.765636 4.338689 2.455525 2.484701 2.861452 2.462711 1.408674 2.461622 1.401161 0.000000 2.760469 4.619366 6.204113 5.284388 5.145599 6.181318 4.482074 5.104253 5.046317 1.512883 2.541878 3.854589 2.549447 3.840843 4.374167 0.000000 1.428779 1.359390 4.274855 2.604990 7.336372 7.150292 1.241058 3.133083 6.560057 3.556024 2.442498 3.104145 4.763721 5.102184 4.447957 3.911290 0.000000 3.640001 1.518134 5.932102 4.030584 9.760593 9.487442 2.823097 4.978689 8.967165 5.902865 4.845319 5.393685 7.169589 7.518051 6.763987 5.948291 2.427084 0.000000 4.318007 2.481983 7.065720 5.311504 10.231168 10.198198 3.400650 6.097141 9.567450 6.323244 5.514023 6.264348 7.614095 8.137450 7.567429 6.093153 3.184575 1.505534 0.000000 5.073407 3.535861 7.403871 5.965572 10.485720 10.418856 3.621377 6.574439 9.831008 6.831870 6.075954 6.723269 8.013948 8.475411 7.919955 6.665817 3.844910 2.517595 1.356271 0.000000 4.557079 6.733398 6.063900 6.145108 2.417920 3.966647 5.857265 5.393890 2.687198 2.180584 3.439932 3.912490 1.093286 2.165385 3.437244 2.782884 5.680193 8.043901 8.364910 8.736423 0.000000 4.676011 6.354875 2.369450 3.906834 3.989883 2.450227 4.945632 2.643038 2.709898 3.954039 3.454169 2.175804 3.454019 2.179283 1.092593 5.466756 5.182255 7.367350 8.260301 8.557481 4.337967 0.000000 2.721660 4.394307 6.477790 5.257079 5.868981 6.823737 4.804399 5.293027 5.729705 2.170373 2.857874 4.203208 3.281332 4.488190 4.881476 1.104334 3.974265 5.802200 6.032191 6.803861 3.552460 5.953685 0.000000 2.733635 4.215324 6.435658 5.401674 5.862149 6.810352 4.016579 5.320565 5.719507 2.169695 2.845195 4.198295 3.283233 4.479585 4.870526 1.104735 3.544194 5.377182 5.301255 5.767869 3.558914 5.942348 1.769376 0.000000 3.850823 5.705800 7.011265 6.289079 4.831621 6.245254 5.470005 5.991849 5.012513 2.165682 3.459362 4.637816 2.647930 4.055779 4.886062 1.101682 4.986114 7.006968 7.053886 7.555417 2.421533 5.959277 1.792939 1.791275 0.000000 4.256212 2.051009 6.439899 4.384398 10.514532 10.198171 3.794642 5.498336 9.700816 6.607932 5.522399 6.040315 7.898982 8.239489 7.440221 6.615885 3.229554 1.101196 2.181149 3.305289 8.782196 8.011410 6.308475 6.131663 7.685323 0.000000 3.920095 2.139492 5.351430 3.708809 9.676565 9.181332 2.505541 4.576305 8.789830 6.089907 4.911339 5.189432 7.237219 7.394763 6.505217 6.372564 2.547595 1.102644 2.176434 2.666785 8.174994 6.977110 6.360711 5.829274 7.433167 1.813877 0.000000 4.596464 2.843307 7.830696 5.945420 10.578281 10.736067 4.180645 6.768047 10.007972 6.533351 5.879567 6.804647 7.884419 8.561623 8.112686 6.061945 3.723409 2.221647 1.098211 2.135906 8.550883 8.888915 5.871522 5.258340 6.969448 2.558738 3.133045 0.000000 5.846910 4.441196 8.381788 6.988874 11.032345 11.121183 4.509366 7.542040 10.470791 7.420113 6.824393 7.567297 8.587208 9.147936 8.710470 7.090835 4.732657 3.519326 2.142444 1.095627 9.215111 9.391496 7.264033 6.103554 7.885156 4.221639 3.759506 2.486902 0.000000 5.217133 3.819041 6.888503 5.701392 10.321765 10.058492 3.338541 6.213711 9.585559 6.918118 6.057233 6.488724 7.993461 8.284630 7.623107 6.976693 3.876990 2.772481 2.144325 1.096418 8.775074 8.148900 7.218329 6.129119 7.879779 3.632974 2.460483 3.119037 1.869039 0.000000 0.6657704 0.1764466 0.1529231 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8396 LenP2D= 27103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1059.12956797588 -1058.97685295170 0.152715024185 -1059.58032225863 -0.603469306933 -1059.49614055657 0.084181702065 -1059.63172209828 -0.135581541712 -1059.73377444230 -0.102052344019 -1059.73915382854 -0.005379386239 -1059.74050373058 -0.001349902042 -1059.74060273519 -0.000099004612 -1059.74065341312 -0.000050677925 -1059.74065812297 -0.000004709849 -1059.74065899831 -0.000000875346 -1059.74065894018 0.000000058131 -1059.74065903143 -0.000000091251 -1059.74065919155 -0.000000160115 -1059.74065926148 -0.000000069936 -1059.74065926424 -0.000000002760 -1059.74065926475 -0.000000000507 -1059.74065926488 -0.000000000126 -1059.74065926487 0.000000000007 -1059.74065926 20 1.056742466374e+03 -5.577490739986e+03 1.913085904023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15464858e+00 1.37241104e+00 -2.79051439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004200629 0.000924382 -0.007972872 0.002638617 -0.004023497 -0.002102577 0.065369849 -0.072167953 -0.024377909 -0.092113587 -0.013914541 0.040854597 0.025493605 0.093514283 -0.013381890 0.060498578 -0.074434045 0.022679514 0.003784788 0.035482310 0.054225341 0.024515940 0.072493821 -0.013246710 -0.070705093 -0.016730335 -0.007549668 0.001311640 -0.003567932 0.001414317 0.001277276 -0.004218886 0.000270444 0.009685413 0.014784328 -0.002511136 0.009428049 0.008068043 0.000963789 -0.012017234 -0.000701380 -0.001158272 0.009333972 -0.013208799 0.003741662 -0.012085797 0.011944949 -0.002313029 -0.001229512 -0.033202840 -0.048404457 -0.003556334 -0.017811875 -0.002403930 0.010994582 -0.006515272 -0.005157570 -0.017022925 0.016959051 0.006964239 -0.000868696 -0.004029378 0.000253392 -0.003676755 0.004562500 -0.001192942 -0.002137416 -0.001667904 -0.001229080 0.000303255 -0.000870710 -0.001050396 0.004074303 0.000298096 -0.000263823 -0.002647636 0.005276557 0.004991746 -0.002551027 0.000826094 -0.001305309 -0.001827796 0.001607431 -0.003534925 -0.002124034 0.006616629 -0.007360093 0.000054605 -0.006293125 0.010157547 0.093514283 0.026170401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.77762132212 -1059.77768826738 -0.000066945260 -1059.77768649529 0.000001772082 -1059.77768805863 -0.000001563336 -1059.77768829998 -0.000000241350 -1059.77768913346 -0.000000833484 -1059.77768921898 -0.000000085513 -1059.77768922038 -0.000000001408 -1059.77768922053 -0.000000000146 -1059.77768922054 -0.000000000011 -1059.77768922055 -0.000000000012 -1059.77768922 11 1.055275628215e+03 -5.559789274778e+03 1.905460807534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.854882 -18.840645 -18.821703 -18.821638 -18.817717 -18.817647 -18.795524 -14.235026 -14.229176 -10.104839 -10.035024 -10.011730 -10.001968 -9.984506 -9.975240 -9.970327 -9.965803 -9.935007 -9.925877 -9.924914 -1.133516 -1.127870 -1.079455 -1.007571 -0.977297 -0.975161 -0.972863 -0.856543 -0.786452 -0.775665 -0.748320 -0.693916 -0.685529 -0.670116 -0.656101 -0.598409 -0.573509 -0.547566 -0.534379 -0.519804 -0.513313 -0.502868 -0.493915 -0.489286 -0.485165 -0.465051 -0.456556 -0.455340 -0.447372 -0.435995 -0.428488 -0.420543 -0.416037 -0.410163 -0.395313 -0.386826 -0.374436 -0.370341 -0.360939 -0.346832 -0.333696 -0.321611 -0.292978 -0.289049 -0.284273 -0.282243 -0.279644 -0.276242 -0.272480 -0.263604 -0.262896 -0.257743 -0.255299 -0.160089 -0.155416 -0.081576 -0.070756 -0.067655 -0.050735 0.002846 0.028116 0.049475 0.052231 0.067972 0.083014 0.094649 0.097648 0.103464 0.106904 0.113970 0.122277 0.129788 0.137587 0.138335 0.147865 0.150779 0.152398 0.165106 0.168457 0.185394 0.188047 0.199265 0.206344 0.211262 0.218651 0.224134 0.232898 0.244344 0.251541 0.258490 0.263796 0.268895 0.278614 0.289195 0.293023 0.306338 0.308306 0.316307 0.317421 0.321729 0.338649 0.343481 0.343986 0.354022 0.354611 0.365099 0.370316 0.378101 0.387430 0.401596 0.419091 0.437852 0.441292 0.445843 0.472476 0.487444 0.494982 0.508541 0.510501 0.517683 0.519281 0.534165 0.542181 0.548625 0.560968 0.566889 0.593593 0.602669 0.613256 0.620107 0.633243 0.659800 0.669066 0.675764 0.678143 0.703631 0.716451 0.722070 0.767329 0.778956 0.796872 0.801154 0.806830 0.814942 0.831462 0.850109 0.869081 0.874130 0.887650 0.897315 0.908938 0.930118 0.948122 0.979391 0.987592 1.011988 1.019187 1.031301 1.063124 1.074160 1.080139 1.084284 1.097306 1.148763 1.152114 1.179394 1.251691 1.258034 1.306742 1.321013 1.359605 1.370309 1.400925 1.533431 1.550437 1.643409 1.687628 1.724846 1.742011 1.810619 22.213936 22.342860 22.371420 22.508851 22.532352 22.548178 22.600496 22.610691 22.648392 22.658622 22.733281 31.310712 31.338574 41.430943 41.431568 41.482585 41.496644 41.506204 41.537977 41.565120 29.114445 29.115248 29.116160 29.116629 29.116512 29.116808 29.116626 22.046880 22.046743 15.958448 15.955513 15.953646 15.953710 15.958422 15.954609 15.952453 15.953146 15.956711 15.956924 15.955630 2.493459 2.498755 2.459133 2.651645 2.822079 2.836586 2.817987 1.649085 1.923060 1.732800 1.619729 1.891359 1.995233 1.584211 1.842260 2.066376 1.771872 2.103989 1.630562 1.739563 1.959375 1.833741 1.848654 1.774190 1.786007 2.018629 2.174460 2.325382 1.846884 1.882243 1.562079 1.376975 1.435468 1.443887 1.512802 1.640922 1.456018 1.215245 1.523938 1.394306 1.870642 2.121404 2.251184 1.875733 2.441764 2.206933 2.215746 2.359821 2.374889 1.928776 1.342685 2.502494 2.589532 2.448459 2.536638 1.736339 1.965784 1.786084 2.522170 2.694096 2.829244 2.876020 2.038063 2.175532 1.470741 1.690405 1.510798 1.151787 1.702839 1.992050 1.925821 2.536142 1.689045 2.061600 1.190016 2.045900 1.861551 1.571709 2.086066 2.511764 2.702084 1.052437 1.420099 1.725502 2.347250 1.663340 1.471017 1.371483 1.512196 1.766219 1.507126 1.548428 1.388167 1.620626 1.566064 1.537947 1.924849 2.473688 1.669461 1.868301 1.923809 1.790245 1.750248 2.235208 2.245755 1.801098 2.019597 2.323164 1.534735 2.281886 1.708595 2.098419 1.931987 2.302012 3.114598 2.006041 1.820431 2.144250 1.828382 2.514183 2.430173 2.464296 2.781423 2.780396 3.178097 2.344582 2.389027 2.555611 2.430125 2.393753 2.184304 2.611347 2.458839 2.402037 2.480053 2.514826 2.389523 2.304183 2.538927 2.570475 2.555054 2.607867 2.427545 2.662719 2.700683 2.702113 2.784277 2.826511 2.733999 2.723496 2.854769 2.708468 2.700861 2.847940 2.830893 2.957913 2.838998 2.896946 2.638239 2.751879 2.714695 2.921733 2.975799 2.800396 2.639862 2.797153 2.766256 2.730189 2.948474 3.440633 3.286367 3.549371 3.680050 4.841328 4.902646 5.153784 5.263801 5.392813 5.349223 5.422154 57.409415 57.395125 57.396797 57.411875 57.392350 57.412922 57.395516 57.395759 57.394951 57.396215 57.385476 80.066732 80.066722 105.851759 105.851427 105.843921 105.844492 105.843090 105.838722 105.837274 1.055275628215D+03 PT12091.400S Thu Feb 1 06:30:43 2018 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.253462 -0.221649 -0.156316 -0.145243 -0.171054 -0.166109 -0.197639 0.028583 0.029344 0.496099 0.079922 0.286602 -0.598661 0.436606 -0.542333 -0.840606 0.291709 -0.354088 -0.043669 -0.554401 0.297611 0.323296 0.247441 0.284194 0.243075 0.249108 0.248947 0.246104 0.229736 0.226854 0.00000 -18.81765 -18.79552 -14.23503 -14.22918 -10.10484 -10.03502 -10.01173 -10.00197 -9.98451 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13232 0.85933 0.94643 0.89993 0.97458 1.29562 1.17180 0.16422 0.43309 0.36994 1.13241 0.85923 0.95812 0.88568 0.98489 1.24718 1.18160 0.16478 0.43697 0.36267 1.13277 0.85879 0.99384 0.93205 1.16679 1.14926 0.96656 0.35522 0.33951 0.28229 1.13276 0.85880 0.99089 0.94161 0.92115 1.28989 1.07548 0.21601 0.41816 0.34162 1.13277 0.85881 0.99276 0.92830 1.25152 0.94668 1.08564 0.39119 0.23956 0.36826 1.13277 0.85880 0.99350 0.92943 1.25599 1.03440 0.99235 0.39131 0.28353 0.31562 1.13254 0.85912 0.97719 0.85771 1.26532 1.07618 1.03752 0.41360 0.39138 0.21380 1.15966 0.83048 0.89332 0.64693 0.96052 0.98991 0.95892 0.14264 0.20362 0.19052 1.15966 0.83047 0.89450 0.64548 0.99984 0.94815 0.96204 0.18931 0.10290 0.25119 1.17440 0.81391 0.75892 0.41150 0.90964 0.87046 0.80274 -0.17826 -0.12676 0.13869 1.17442 0.81382 0.77203 0.34649 0.77134 0.92863 0.83188 0.01183 0.10179 0.15454 1.17433 0.81388 0.76064 0.36263 0.90803 0.79900 0.87922 -0.15972 -0.03332 0.13234 1.17438 0.81394 0.75581 0.59204 0.91670 0.91516 0.78406 0.20554 0.21630 0.20826 1.17436 0.81394 0.76649 0.36201 0.78303 0.93542 0.86546 -0.05686 -0.20873 0.09973 1.17434 0.81394 0.75341 0.63179 0.90462 0.92317 0.79861 0.19375 0.16990 0.17670 1.17417 0.81432 0.72323 0.73393 0.93185 0.89040 0.91876 0.20380 0.17531 0.20750 1.17453 0.81417 0.80893 0.14040 0.81109 0.78271 0.84405 0.07386 0.13843 0.10501 1.17446 0.81408 0.75356 0.66818 0.73151 0.92818 0.92073 0.07135 0.12118 0.18557 1.17447 0.81421 0.76210 0.43740 0.79025 0.84934 0.94395 0.19070 0.04510 0.03722 1.17451 0.81426 0.76344 0.58523 0.77734 0.87873 0.93490 0.23969 0.23662 0.11000 0.50517 0.19246 0.49525 0.16689 0.50421 0.23636 0.50493 0.24578 0.51029 0.25938 0.51201 0.24723 0.50846 0.24559 0.51284 0.24974 0.51190 0.26210 0.51030 0.25626 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.247247 -0.213543 -0.177078 -0.186372 -0.195496 -0.187704 -0.224360 0.023496 0.016463 0.424772 0.093218 0.362969 -0.582180 0.465136 -0.540227 -0.773277 0.306815 -0.368794 -0.044729 -0.514716 0.302366 0.337862 0.259432 0.249288 0.230332 0.240767 0.245952 0.237416 0.226001 0.233438 0.00000 -2.16272563e+00 1.38799225e+00 -8.88827399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4971 3.5279 -2.2592 6.9115 -118.6610 -116.7661 -116.2109 -4.8836 -8.7133 -0.6069 -1.4483 0.4465 1.0018 -4.8836 -8.7133 -0.6069 -231.2935 17.8721 -33.1055 -5.6767 -27.8371 -28.1120 6.9524 4.1748 -29.6138 -1.8138 -7071.2620 -1500.0833 -631.3683 -431.1050 -165.9194 -212.6412 188.1310 -12.7845 180.2531 -1330.5934 -1196.4252 -343.6103 91.6328 -23.9835 -61.7551 0 -1059.7776892 3.311E-9 3.906E-5 -1.0768042,0.3319895,0.7448147,-3.630819,-6.4780999,-0.4511883 C01 [X(C11H10N2O7)] -2.1627256 1.3879922 -0.8888274 @ -0.000168875 -0.000027481 0.000064665 -0.000084902 -0.000007321 -0.000020334 0.000012601 0.000009016 0.000004872 0.000054271 0.000011461 0.000027181 -0.000009347 -0.000009161 0.000005385 -0.000001113 -0.000009138 0.000004409 -0.000016471 -0.000010322 0.000075341 -0.000058565 -0.000038484 -0.000040069 0.000009350 0.000012631 -0.000005737 -0.000042775 0.000003041 0.000000262 0.000136967 0.000019100 0.000003973 -0.000031593 -0.000004577 -0.000003967 0.000009027 -0.000005033 0.000009268 0.000001259 -0.000006077 0.000007574 -0.000004369 0.000011849 -0.000001294 0.000009112 0.000004942 0.000011422 0.000183675 0.000067602 -0.000130948 0.000000608 -0.000019501 -0.000006043 0.000008956 0.000004828 0.000000819 -0.000004859 -0.000003584 -0.000005490 0.000001068 -0.000000533 0.000001895 0.000001524 -0.000006144 0.000001820 0.000000422 0.000004637 -0.000001357 0.000000708 -0.000001155 0.000000451 0.000001340 -0.000002318 0.000000642 -0.000004428 -0.000002458 -0.000001975 -0.000005938 0.000004659 -0.000005143 0.000000743 0.000000143 -0.000001699 0.000002371 0.000000397 0.000003406 -0.000000767 -0.000001019 0.000000672 272.12689999999986 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000245633 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H10N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1406.inp" -scrdir="/scratch/" chk=000245633-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 000245633 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000207 0.000046 0.046033 0.017487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.506068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.2751115308 220 520 220 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 272.12689999999986 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222846 0.000000 4.312183 5.218549 0.000000 2.765394 3.178032 2.275277 0.000000 6.356289 8.521380 6.270488 7.139408 0.000000 6.411479 8.378739 4.793322 6.265268 2.282645 0.000000 2.364488 2.354307 3.982243 2.880840 7.271666 6.915652 0.000000 3.049294 4.076808 1.287007 1.291558 6.076208 5.036269 3.091951 0.000000 5.680345 7.774104 5.023929 6.070716 1.290812 1.288948 6.437079 4.937498 0.000000 2.378728 4.558977 4.846859 4.306763 4.178079 4.820316 3.932317 3.856751 3.793086 0.000000 1.399821 3.529882 3.688438 2.898509 5.010474 5.023453 2.847580 2.563880 4.284468 1.426159 0.000000 2.507807 4.251170 2.376065 2.387929 4.788325 4.173515 3.153096 1.486380 3.770069 2.472861 1.426372 0.000000 3.673622 5.865860 5.006800 5.066833 2.770930 3.651381 4.927695 4.302311 2.497602 1.407336 2.437754 2.819753 0.000000 4.195784 6.296637 4.123832 4.774396 2.376496 2.379394 5.073347 3.743806 1.485173 2.441985 2.799340 2.412241 1.411827 0.000000 3.775016 5.641055 2.723555 3.610020 3.637608 2.765636 4.338690 2.455525 2.484700 2.861452 2.462711 1.408674 2.461621 1.401160 0.000000 2.760470 4.619366 6.204114 5.284389 5.145599 6.181317 4.482074 5.104254 5.046316 1.512883 2.541877 3.854588 2.549447 3.840843 4.374166 0.000000 1.428779 1.359391 4.274855 2.604989 7.336371 7.150292 1.241058 3.133083 6.560057 3.556024 2.442498 3.104144 4.763721 5.102184 4.447956 3.911290 0.000000 3.640001 1.518135 5.932103 4.030584 9.760593 9.487442 2.823097 4.978690 8.967165 5.902865 4.845320 5.393685 7.169590 7.518052 6.763988 5.948292 2.427085 0.000000 4.318008 2.481983 7.065720 5.311504 10.231168 10.198198 3.400650 6.097141 9.567449 6.323244 5.514023 6.264348 7.614096 8.137450 7.567429 6.093154 3.184576 1.505534 0.000000 5.073407 3.535862 7.403872 5.965572 10.485720 10.418857 3.621377 6.574439 9.831008 6.831870 6.075955 6.723269 8.013949 8.475412 7.919956 6.665817 3.844911 2.517596 1.356271 0.000000 4.557079 6.733397 6.063900 6.145108 2.417920 3.966646 5.857265 5.393890 2.687198 2.180584 3.439931 3.912490 1.093285 2.165385 3.437243 2.782883 5.680192 8.043901 8.364909 8.736423 0.000000 4.676012 6.354875 2.369450 3.906835 3.989883 2.450227 4.945633 2.643038 2.709897 3.954039 3.454169 2.175804 3.454019 2.179282 1.092593 5.466756 5.182255 7.367350 8.260301 8.557481 4.337966 0.000000 2.721661 4.394307 6.477790 5.257080 5.868981 6.823737 4.804400 5.293027 5.729704 2.170373 2.857874 4.203207 3.281333 4.488191 4.881476 1.104334 3.974266 5.802201 6.032192 6.803862 3.552460 5.953685 0.000000 2.733636 4.215324 6.435659 5.401675 5.862149 6.810353 4.016579 5.320566 5.719506 2.169695 2.845195 4.198295 3.283234 4.479586 4.870526 1.104736 3.544194 5.377182 5.301255 5.767869 3.558914 5.942348 1.769377 0.000000 3.850823 5.705799 7.011265 6.289079 4.831621 6.245254 5.470005 5.991849 5.012513 2.165681 3.459361 4.637816 2.647930 4.055779 4.886061 1.101681 4.986114 7.006968 7.053886 7.555417 2.421533 5.959277 1.792939 1.791274 0.000000 4.256213 2.051009 6.439900 4.384398 10.514533 10.198172 3.794642 5.498337 9.700816 6.607933 5.522400 6.040315 7.898982 8.239490 7.440222 6.615886 3.229555 1.101196 2.181150 3.305290 8.782196 8.011410 6.308476 6.131664 7.685323 0.000000 3.920094 2.139492 5.351431 3.708809 9.676565 9.181332 2.505541 4.576306 8.789830 6.089907 4.911340 5.189432 7.237219 7.394764 6.505218 6.372564 2.547595 1.102643 2.176433 2.666785 8.174993 6.977110 6.360712 5.829274 7.433167 1.813877 0.000000 4.596465 2.843307 7.830696 5.945420 10.578282 10.736068 4.180645 6.768048 10.007973 6.533352 5.879568 6.804647 7.884420 8.561623 8.112687 6.061946 3.723410 2.221646 1.098211 2.135907 8.550883 8.888915 5.871523 5.258341 6.969448 2.558738 3.133044 0.000000 5.846911 4.441197 8.381789 6.988874 11.032344 11.121183 4.509366 7.542041 10.470791 7.420113 6.824394 7.567297 8.587209 9.147937 8.710471 7.090836 4.732658 3.519327 2.142444 1.095627 9.215112 9.391496 7.264034 6.103554 7.885156 4.221640 3.759506 2.486903 0.000000 5.217133 3.819042 6.888504 5.701392 10.321764 10.058492 3.338540 6.213712 9.585558 6.918118 6.057234 6.488724 7.993461 8.284630 7.623107 6.976693 3.876990 2.772481 2.144324 1.096418 8.775073 8.148900 7.218330 6.129119 7.879778 3.632975 2.460483 3.119037 1.869039 0.000000 C11H10N2O7 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 0 272.12689999999986 AuxInfo=1/0/N:20,16,19,18,13,15,10,14,12,11,17,9,8,7,5,6,3,4,2,1/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:30OOO1O1O1O1O1NNC3C3C3C3C3C3CC3CC3C3HHHHHHHHHH/rB:;;;;;;s3s4;s5s6;;s1s10;s8s11;s10;s9s13;s12s14;s10;s1s2s7;s2;s18;s19;s13;s15;s16;s16;s16;s18;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6657703 0.1764466 0.1529231 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= 9870 NPrTT= 51810 LenC2= 8396 LenP2D= 27103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1059.12023551699 -1059.30938180033 -0.189146283347 -1059.41304837050 -0.103666570166 -1056.86397150401 2.549076866485 -1059.45993449836 -2.595962994346 -1059.70646726954 -0.246532771174 -1059.65595720442 0.050510065118 -1059.67423323464 -0.018276030222 -1059.77055998167 -0.096326747032 -1059.77353600928 -0.002976027610 -1059.77725982001 -0.003723810725 -1059.77776187398 -0.000502053971 -1059.77777701154 -0.000015137560 -1059.77766085787 0.000116153669 -1059.77765942714 0.000001430728 -1059.77766119246 -0.000001765317 -1059.77766115393 0.000000038532 -1059.77766144601 -0.000000292081 -1059.77766146409 -0.000000018084 -1059.77766146434 -0.000000000248 -1059.77766146480 -0.000000000462 -1059.77766146488 -0.000000000075 -1059.77766146486 0.000000000015 -1059.77766146 23 1.055275819597e+03 -5.559789804993e+03 1.905461212400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906155. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 6.17D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 8.46D+02 7.02D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.93D+00 1.28D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.52D-03 3.13D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 3.43D-07 4.76D-05. 22 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 4.41D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 1.21D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.422 1.309 170.192 -15.754 8.108 106.981 445.261 -7.441 411.155 -81.732 49.978 235.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.800S Thu Feb 1 06:39:35 2018 -18.85489 -18.84064 -18.82170 -18.82164 -18.81771 -18.81764 -18.79551 -14.23503 -14.22917 -10.10483 -10.03502 -10.01173 -10.00196 -9.98451 -9.97523 -9.97032 -9.96579 -9.93500 -9.92587 -9.92491 -1.13351 -1.12787 -1.07945 -1.00757 -0.97729 -0.97515 -0.97286 -0.85654 -0.78645 -0.77566 -0.74832 -0.69391 -0.68553 -0.67011 -0.65610 -0.59841 -0.57351 -0.54756 -0.53438 -0.51980 -0.51331 -0.50287 -0.49391 -0.48928 -0.48516 -0.46505 -0.45655 -0.45534 -0.44737 -0.43599 -0.42848 -0.42054 -0.41603 -0.41016 -0.39531 -0.38682 -0.37443 -0.37034 -0.36093 -0.34683 -0.33369 -0.32161 -0.29297 -0.28905 -0.28427 -0.28224 -0.27964 -0.27624 -0.27248 -0.26360 -0.26289 -0.25774 -0.25529 -0.16009 -0.15541 -0.08157 -0.07075 -0.06765 -0.05073 0.00286 0.02813 0.04948 0.05223 0.06799 0.08302 0.09465 0.09765 0.10347 0.10691 0.11398 0.12229 0.12980 0.13759 0.13835 0.14788 0.15079 0.15241 0.16510 0.16845 0.18540 0.18806 0.19930 0.20635 0.21132 0.21864 0.22416 0.23293 0.24444 0.25153 0.25852 0.26387 0.26891 0.27863 0.28922 0.29302 0.30636 0.30832 0.31631 0.31743 0.32174 0.33866 0.34349 0.34408 0.35405 0.35464 0.36510 0.37031 0.37809 0.38747 0.40161 0.41909 0.43783 0.44130 0.44584 0.47247 0.48746 0.49496 0.50856 0.51048 0.51770 0.51928 0.53416 0.54219 0.54861 0.56098 0.56687 0.59359 0.60267 0.61325 0.62009 0.63320 0.65980 0.66906 0.67576 0.67814 0.70364 0.71645 0.72207 0.76735 0.77897 0.79687 0.80116 0.80683 0.81494 0.83147 0.85014 0.86909 0.87414 0.88764 0.89730 0.90894 0.93011 0.94816 0.97939 0.98760 1.01200 1.01920 1.03131 1.06311 1.07417 1.08015 1.08432 1.09727 1.14877 1.15213 1.17942 1.25175 1.25808 1.30677 1.32103 1.35960 1.37031 1.40090 1.53344 1.55042 1.64343 1.68762 1.72484 1.74202 1.81061 22.21394 22.34287 22.37142 22.50886 22.53234 22.54819 22.60051 22.61070 22.64839 22.65863 22.73329 31.31071 31.33858 41.43095 41.43157 41.48259 41.49665 41.50620 41.53798 41.56512 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 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.247248 -0.213561 -0.177072 -0.186364 -0.195500 -0.187735 -0.224401 0.023511 0.016459 0.425095 0.092924 0.362972 -0.582270 0.465194 -0.540154 -0.773240 0.306950 -0.368926 -0.044656 -0.514656 0.302372 0.337811 0.259411 0.249252 0.230313 0.240794 0.245977 0.237353 0.225975 0.233419 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 O O O O O O O N N C C C C C C C C C C C -0.247248 -0.213561 -0.177072 -0.186364 -0.195500 -0.187735 -0.224401 0.023511 0.016459 0.425095 0.092924 0.362972 -0.279898 0.465194 -0.202344 -0.034264 0.306950 0.117845 0.192697 -0.055262 0.00000 2.04577769e+00 -1.77220852e+00 -2.61159553e-01 2.39422195e+02 1.30898960e+00 1.70192188e+02 -1.57540870e+01 8.10767611e+00 1.06980680e+02 -7.6360 -4.2116 -1.7703 -0.0005 0.0002 0.0008 24.0044 25.5654 40.5697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9954 25.5331 40.5617 53.8464 56.8359 62.8058 96.9373 109.4017 115.7216 136.8767 148.0451 165.3612 211.6509 218.1278 233.4562 268.2764 322.7579 332.5056 342.7325 352.0446 371.9505 405.8083 447.7787 466.5036 487.0779 524.7310 546.7373 590.4284 642.1090 646.5923 671.5008 678.2478 683.4556 717.6350 732.7356 750.3391 774.9472 824.0020 882.8939 914.9001 933.1118 936.1472 958.3764 960.2872 970.0948 979.3644 1002.6967 1008.7115 1055.4596 1086.9866 1106.5355 1164.5497 1177.0308 1196.8904 1207.2898 1226.1122 1247.1578 1259.6640 1289.2140 1343.0335 1369.9808 1373.3521 1395.1232 1407.7777 1415.4614 1428.0750 1456.0816 1458.1366 1462.4767 1477.3545 1596.0909 1603.6969 1658.0337 1671.2269 2996.0390 3045.1514 3076.7301 3097.9162 3109.1214 3115.1206 3131.7176 3178.1167 3192.2302 3209.5353 6.4181 4.8506 8.7089 8.4076 5.9398 4.1207 5.7981 1.0546 2.9996 6.6568 11.5356 11.2398 5.2677 3.5737 6.5372 4.3294 6.8845 6.1668 10.2491 3.4624 6.4993 2.4084 6.3770 4.2366 4.7055 4.9095 5.6621 5.0486 3.7565 6.2069 5.9386 7.1820 4.3977 6.4094 12.3242 5.7977 6.1601 7.2161 7.2861 1.7450 3.1553 1.7474 3.6730 1.4793 2.2807 1.2957 1.2197 1.5333 1.5571 1.8184 4.6154 2.0953 4.1867 3.5116 3.8481 7.6827 1.2251 2.8701 1.2408 1.2282 9.7914 9.5441 3.6215 1.3644 4.3719 1.1573 1.1501 1.0488 3.9521 1.2641 9.4087 6.8844 4.7476 10.1322 1.0372 1.0579 1.0970 1.0604 1.1006 1.1008 1.1032 1.0927 1.0923 1.1153 0.0022 0.0019 0.0084 0.0144 0.0113 0.0096 0.0321 0.0074 0.0237 0.0735 0.1490 0.1811 0.1390 0.1002 0.2099 0.1836 0.4225 0.4017 0.7093 0.2528 0.5298 0.2337 0.7533 0.5432 0.6577 0.7965 0.9972 1.0369 0.9125 1.5289 1.5777 1.9466 1.2103 1.9448 3.8986 1.9232 2.1796 2.8868 3.3463 0.8606 1.6186 0.9023 1.9877 0.8037 1.2646 0.7322 0.7225 0.9192 1.0220 1.2659 3.3296 1.6742 3.4174 2.9639 3.3046 6.8049 1.1227 2.6832 1.2151 1.3053 10.8274 10.6059 4.1530 1.5931 5.1607 1.3906 1.4367 1.3138 4.9803 1.6255 14.1220 10.4318 7.6897 16.6735 5.4854 5.7796 6.1183 5.9960 6.2686 6.2938 6.3750 6.5028 6.5580 6.7688 0.5207 0.0605 1.1341 0.4565 0.4513 0.0551 1.2278 0.1739 0.1109 5.5847 3.3390 2.0502 1.3900 1.7883 1.2872 15.8693 9.3015 11.9814 0.7898 2.9378 5.1990 2.0804 2.4313 0.4324 6.7927 0.4482 0.7763 0.9875 7.3244 7.1501 3.9887 14.7325 68.0824 5.8033 29.0677 10.7479 7.7487 151.1579 23.4551 29.1313 6.0244 13.7003 19.1209 26.6334 4.6774 100.5125 27.0381 10.4742 13.9814 478.5189 1081.6652 8.9346 62.1311 288.3793 167.9019 78.3330 33.2239 25.8424 1.0830 7.9307 127.3157 51.0001 1.3103 29.7251 17.0783 12.2681 23.7041 17.7917 100.3234 39.3517 19.0491 41.9313 16.5748 174.4504 9.0772 20.7022 7.7462 4.4778 13.0608 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