Gaussian 09 GINC-KIMIK2033 CBGUSER 000244578 EM64L-G09RevD.01 24-Jan-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 264.1494999999998 0 1 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7972.inp" -scrdir="/scratch/" chk=000244578.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 000244578 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 17 18 18 19 19 20 12 6 6 7 7 13 16 9 10 13 11 15 12 14 12 18 17 16 21 19 22 17 23 20 24 20 25 26 1.1995 1.2171 1.2172 1.2169 1.2174 1.4814 1.4824 1.4797 1.4357 1.3957 1.4344 1.3826 1.5098 1.3753 1.5011 1.3771 1.417 1.4186 1.1002 1.4151 1.0949 1.3913 1.1058 1.415 1.0919 1.3879 1.0924 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 9 9 10 8 8 11 8 8 12 9 9 12 1 1 10 6 6 8 10 10 16 9 9 19 7 7 14 13 13 16 11 11 20 15 15 20 18 18 19 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 3 13 13 5 16 16 10 13 13 11 15 15 12 14 14 12 18 18 10 11 11 8 17 17 16 21 21 19 22 22 14 17 17 16 23 23 20 24 24 20 25 25 19 26 26 125.2138 116.5237 118.2523 125.799 117.0832 117.1177 108.0972 133.7777 118.1087 108.2504 132.2516 119.4968 109.64 122.985 127.3736 109.8637 121.8269 128.3092 127.0019 128.858 104.14 124.2442 115.9185 119.8373 117.464 122.0495 120.486 118.7289 122.1694 119.0989 119.0474 119.576 121.3765 120.2158 119.6425 120.1415 118.1306 121.1338 120.7356 121.3017 118.6113 120.0867 120.515 119.1646 120.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 8 8 15 15 8 8 11 11 8 8 14 14 8 8 12 12 9 9 18 18 9 9 12 12 6 6 8 8 10 10 21 21 9 9 22 22 7 7 14 14 11 11 24 24 15 15 25 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 17 8 17 14 17 14 17 11 15 11 15 12 14 12 14 6 17 6 17 12 18 12 18 19 22 19 22 1 11 1 11 16 21 16 21 1 10 1 10 20 24 20 24 16 23 16 23 7 17 7 17 20 25 20 25 13 23 13 23 19 26 19 26 18 26 18 26 149.5434 -30.3627 -31.5591 148.5348 -1.24 178.6171 178.6717 -1.4711 -0.4807 179.1038 -178.9237 0.6608 0.8941 -178.7048 179.6197 0.0208 -2.5476 177.355 179.1302 -0.9671 -0.1213 179.7385 -179.7679 0.0918 -179.5162 1.0931 0.0304 -179.3603 179.1467 -0.9363 -1.2766 178.6404 0.5388 -179.7011 -178.9858 0.7742 -179.4502 0.6349 0.7016 -179.2132 -0.1169 179.8879 179.7149 -0.2802 -178.7362 1.4408 1.3533 -178.4697 179.7017 -0.1528 -0.0623 -179.9168 -0.1251 -179.9214 179.2847 -0.5117 179.3615 -0.8163 -0.7847 179.0374 0.0216 179.9547 -179.9832 -0.05 0.1002 -179.8322 179.8936 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7718 LenP2D= 25963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.11D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00601 0.00919 0.01425 0.01552 0.01591 0.01676 0.01705 0.01737 0.01829 0.01995 0.02003 0.02025 0.02071 0.02084 0.02116 0.02154 0.02185 0.02217 0.02247 0.04378 0.08669 0.09664 0.15125 0.15456 0.15999 0.16005 0.16007 0.16026 0.19055 0.21979 0.22646 0.23240 0.23951 0.24589 0.24846 0.24977 0.24999 0.25002 0.25042 0.25115 0.25219 0.26139 0.29881 0.31038 0.32330 0.32726 0.33431 0.33786 0.34247 0.34535 0.34610 0.34661 0.35722 0.35980 0.37737 0.40381 0.40855 0.42487 0.43449 0.43886 0.45983 0.46347 0.47407 0.48896 0.50348 0.65738 0.74944 0.96354 0.96829 0.97158 1.04572 RFO step: Lambda=-3.60486282D-08. 1 2 0.00038931 0.00000023 0.00000022 0.00000006 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 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 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 2.37935 2.43509 2.43574 2.43702 2.43659 2.81100 2.80725 2.83267 2.71756 2.68446 2.71117 2.66738 2.84675 2.63383 2.81644 2.64910 2.67843 2.67360 2.06656 2.68313 2.05858 2.64906 2.06577 2.67737 2.06874 2.67362 2.06957 2.06888 2.16257 2.05426 2.06610 2.17632 2.04867 2.05820 1.87911 2.38114 2.02216 1.88422 2.32664 2.07218 1.91043 2.16986 2.20282 1.91812 2.13856 2.22648 2.20743 2.24298 1.83277 2.16485 2.00009 2.11824 2.04364 2.12198 2.11754 2.07409 2.11594 2.09301 2.08500 2.07390 2.12428 2.08794 2.09466 2.10058 2.06453 2.09359 2.12506 2.12467 2.07349 2.08498 2.09226 2.09793 2.09299 2.74365 -0.40129 -0.42126 2.71698 -0.00864 3.12889 3.13309 -0.01257 -0.00031 3.12285 -3.09599 0.02717 0.00932 -3.11977 3.11575 -0.01334 -0.05708 3.08809 3.13313 -0.00489 -0.00894 3.12628 -3.13523 -0.00002 -3.11194 0.04769 0.00965 -3.11390 3.12966 -0.01436 -0.02473 3.11444 0.01515 -3.13388 -3.11184 0.02232 -3.12989 0.01420 0.01849 -3.12061 -0.00672 3.13842 3.12730 -0.01074 -3.11802 0.02249 0.02032 -3.12236 3.13877 0.00136 0.00459 -3.13281 -0.01285 3.13889 3.11095 -0.02050 3.12714 -0.01335 -0.01861 3.12408 0.00368 -3.14066 -3.14154 -0.00269 0.00610 -3.13275 3.13748 -0.00138 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00007 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00007 -0.00002 0.00000 0.00003 -0.00002 0.00012 -0.00010 0.00001 0.00004 -0.00004 -0.00001 0.00007 -0.00007 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00009 0.00007 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00006 -0.00006 -0.00002 0.00008 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00095 0.00084 0.00108 0.00097 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00004 -0.00010 0.00006 0.00001 0.00010 0.00005 0.00003 0.00014 -0.00002 0.00009 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00001 0.00026 -0.00010 0.00031 -0.00005 -0.00012 -0.00001 -0.00017 -0.00007 -0.00027 0.00010 -0.00026 0.00011 0.00004 0.00002 0.00003 0.00001 -0.00006 0.00006 -0.00016 -0.00004 0.00007 0.00004 -0.00004 -0.00006 0.00006 -0.00001 0.00005 -0.00002 0.00007 -0.00005 0.00010 -0.00003 0.00000 -0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00002 0.00006 0.00007 0.00001 -0.00002 0.00002 -0.00001 0.00009 0.00009 0.00004 0.00007 0.00001 0.00004 0.00002 -0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00008 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00008 0.00008 -0.00010 0.00008 0.00002 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00024 0.00043 0.00019 0.00038 0.00002 0.00005 -0.00008 -0.00005 0.00005 0.00009 -0.00010 -0.00006 -0.00012 -0.00014 0.00000 -0.00002 0.00021 0.00001 0.00006 -0.00015 0.00005 0.00004 0.00001 0.00000 0.00003 -0.00008 0.00008 -0.00003 0.00000 0.00015 0.00002 0.00016 0.00013 -0.00007 0.00011 -0.00009 0.00003 -0.00012 0.00004 -0.00011 -0.00004 -0.00002 -0.00005 -0.00004 0.00001 -0.00022 0.00020 -0.00003 -0.00004 -0.00007 0.00016 0.00012 -0.00012 -0.00008 -0.00001 0.00003 -0.00012 0.00011 -0.00009 0.00015 0.00000 0.00007 -0.00002 0.00005 0.00008 0.00001 0.00003 -0.00004 0.00008 0.00002 -0.00002 0.00003 -0.00001 0.00016 0.00012 0.00007 0.00007 0.00004 0.00002 0.00004 -0.00005 0.00006 -0.00011 0.00003 0.00003 -0.00010 -0.00002 -0.00003 -0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00008 0.00022 -0.00014 0.00001 0.00004 -0.00004 0.00003 0.00007 -0.00010 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00013 0.00015 -0.00007 -0.00003 0.00010 0.00001 -0.00005 0.00004 -0.00004 -0.00011 0.00014 -0.00015 0.00005 0.00010 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00119 0.00127 0.00127 0.00135 -0.00002 0.00004 -0.00008 -0.00002 0.00005 0.00003 -0.00014 -0.00016 -0.00006 -0.00013 0.00010 0.00003 0.00024 0.00015 0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00007 -0.00003 0.00005 -0.00004 0.00026 0.00005 0.00033 0.00012 0.00001 -0.00008 -0.00007 -0.00016 -0.00024 -0.00002 -0.00022 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00016 0.00003 -0.00008 0.00003 -0.00003 0.00012 0.00006 -0.00006 -0.00008 0.00004 0.00001 -0.00005 0.00006 0.00001 0.00012 0.00000 0.00003 0.00000 0.00003 0.00003 0.00000 0.00006 0.00003 2.37943 2.43511 2.43573 2.43705 2.43657 2.81116 2.80737 2.83274 2.71763 2.68450 2.71119 2.66742 2.84670 2.63389 2.81633 2.64913 2.67845 2.67350 2.06654 2.68311 2.05855 2.64908 2.06573 2.67733 2.06873 2.67360 2.06957 2.06887 2.16256 2.05421 2.06617 2.17630 2.04868 2.05820 1.87903 2.38137 2.02202 1.88423 2.32668 2.07214 1.91046 2.16993 2.20273 1.91814 2.13858 2.22644 2.20740 2.24299 1.83279 2.16483 1.99996 2.11839 2.04358 2.12195 2.11764 2.07410 2.11590 2.09305 2.08497 2.07379 2.12442 2.08779 2.09472 2.10068 2.06453 2.09354 2.12511 2.12469 2.07350 2.08495 2.09225 2.09797 2.09296 2.74484 -0.40002 -0.41999 2.71833 -0.00865 3.12893 3.13301 -0.01259 -0.00026 3.12288 -3.09614 0.02701 0.00926 -3.11990 3.11585 -0.01331 -0.05684 3.08824 3.13317 -0.00494 -0.00895 3.12624 -3.13524 -0.00004 -3.11187 0.04766 0.00971 -3.11394 3.12992 -0.01431 -0.02440 3.11455 0.01516 -3.13396 -3.11190 0.02216 -3.13012 0.01418 0.01827 -3.12061 -0.00673 3.13842 3.12728 -0.01076 -3.11806 0.02233 0.02036 -3.12244 3.13880 0.00133 0.00471 -3.13275 -0.01291 3.13881 3.11098 -0.02049 3.12710 -0.01329 -0.01860 3.12420 0.00368 -3.14062 -3.14154 -0.00266 0.00613 -3.13275 3.13754 -0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.002876 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.339494e-08 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 15 16 17 18 18 19 19 20 12 6 6 7 7 13 16 9 10 13 11 15 12 14 12 18 17 16 21 19 22 17 23 20 24 20 25 26 1.2591 1.2886 1.2889 1.2896 1.2894 1.4875 1.4855 1.499 1.4381 1.4206 1.4347 1.4115 1.5064 1.3938 1.4904 1.4018 1.4174 1.4148 1.0936 1.4199 1.0894 1.4018 1.0932 1.4168 1.0947 1.4148 1.0952 1.0948 -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 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 2 2 3 4 4 5 9 9 10 8 8 11 8 8 12 9 9 12 1 1 10 6 6 8 10 10 16 9 9 19 7 7 14 13 13 16 11 11 20 15 15 20 18 18 19 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 3 13 13 5 16 16 10 13 13 11 15 15 12 14 14 12 18 18 10 11 11 8 17 17 16 21 21 19 22 22 14 17 17 16 23 23 20 24 24 20 25 25 19 26 26 123.906 117.7003 118.3791 124.6937 117.3801 117.9262 107.665 136.4295 115.8614 107.9581 133.3068 118.7274 109.4596 124.3237 126.2124 109.9005 122.5304 127.568 126.4765 128.5135 105.0098 124.0368 114.5967 121.3662 117.0922 121.5805 121.3259 118.8367 121.2347 119.9205 119.4619 118.8257 121.712 119.6302 120.0154 120.3543 118.289 119.9539 121.7568 121.7345 118.8025 119.4604 119.8778 120.2026 119.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 4 4 5 5 10 10 13 13 9 9 13 13 9 9 10 10 8 8 15 15 8 8 11 11 8 8 14 14 8 8 12 12 9 9 18 18 9 9 12 12 6 6 8 8 10 10 21 21 9 9 22 22 7 7 14 14 11 11 24 24 15 15 25 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 17 8 17 14 17 14 17 11 15 11 15 12 14 12 14 6 17 6 17 12 18 12 18 19 22 19 22 1 11 1 11 16 21 16 21 1 10 1 10 20 24 20 24 16 23 16 23 7 17 7 17 20 25 20 25 13 23 13 23 19 26 19 26 18 26 18 157.1997 -22.9925 -24.1364 155.6715 -0.4948 179.2723 179.513 -0.72 -0.0179 178.926 -177.3874 1.5565 0.534 -178.7498 178.5195 -0.7644 -3.2703 176.9344 179.5153 -0.2801 -0.5121 179.1224 -179.6357 -0.0012 -178.3012 2.7322 0.5532 -178.4135 179.3161 -0.8229 -1.417 178.4441 0.8679 -179.5581 -178.2952 1.2788 -179.3293 0.8135 1.0595 -178.7977 -0.3853 179.8185 179.1811 -0.6151 -178.6492 1.2883 1.1643 -178.8982 179.8382 0.0781 0.2631 -179.4971 -0.7364 179.8451 178.2441 -1.1744 179.1722 -0.7652 -1.0663 178.9964 0.2109 -179.9463 -179.9967 -0.1539 0.3497 -179.4936 179.7644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1494999999998 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.047672 0.000000 6.352397 2.161341 0.000000 5.355102 6.183094 6.980235 0.000000 6.635197 4.824039 6.085120 2.166994 0.000000 6.105448 1.217090 1.217207 6.007468 4.997969 0.000000 5.496133 5.026974 5.961064 1.216877 1.217377 4.937182 0.000000 3.564258 3.546934 2.907713 4.972776 4.963552 2.543484 4.294120 0.000000 3.567390 4.364839 3.106658 6.334128 6.442803 3.257181 5.742460 1.479697 0.000000 2.428675 4.695088 4.305403 4.101759 4.694826 3.827213 3.744220 1.435695 2.360196 0.000000 2.439587 5.694635 4.520062 6.445467 7.009008 4.613191 6.112143 2.361469 1.434434 2.374919 0.000000 1.199533 5.928465 5.164715 5.212092 6.121544 4.949582 5.084601 2.407895 2.402953 1.509833 1.501103 0.000000 4.805801 2.299143 2.320150 4.740512 4.143349 1.481371 3.789727 1.395692 2.644831 2.428442 3.740970 3.715179 0.000000 3.069636 4.945784 5.049728 2.729856 3.581992 4.321254 2.500436 2.470343 3.680284 1.375299 3.720989 2.586874 2.843065 0.000000 4.813228 4.457350 2.814120 7.587080 7.454356 3.386659 6.889286 2.617688 1.382605 3.722281 2.433559 3.705550 3.375026 5.002257 0.000000 4.465401 4.096028 4.696791 2.306733 2.307561 3.750570 1.482435 2.811718 4.263124 2.388189 4.710642 3.837087 2.434692 1.418601 5.411266 0.000000 5.167531 2.721599 3.502959 3.560149 2.727130 2.457089 2.483791 2.433873 3.877888 2.777446 4.726746 4.274478 1.416984 2.450156 4.763095 1.391269 0.000000 3.110848 6.804413 5.413546 7.746697 8.384268 5.707533 7.470956 3.676691 2.457145 3.727374 1.377130 2.590897 5.017256 5.042605 2.841626 6.083330 6.080971 0.000000 5.176740 5.822889 4.102423 8.737401 8.781682 4.781638 8.137996 3.848027 2.407275 4.704698 2.769085 4.255981 4.761246 6.060009 1.415100 6.656164 6.125402 2.433705 0.000000 4.501307 6.846135 5.226058 8.811006 9.187290 5.763697 8.390280 4.255751 2.800883 4.712669 2.395034 3.838445 5.427276 6.082067 2.443285 6.939259 6.675989 1.414994 1.387919 0.000000 2.922314 6.016406 6.134603 2.433073 3.925046 5.420731 2.718863 3.475234 4.525501 2.169697 4.267238 2.888020 3.943163 1.100154 5.891806 2.192333 3.443546 5.475507 6.827320 6.661603 0.000000 5.735504 3.773836 2.022038 7.842743 7.400716 2.800187 7.006006 2.965334 2.173100 4.291012 3.445363 4.575960 3.261780 5.435479 1.094894 5.570576 4.674276 3.935998 2.169860 3.422317 6.423516 0.000000 6.266182 2.430672 3.763772 3.903765 2.421874 2.637798 2.698886 3.432511 4.811409 3.883080 5.772332 5.379096 2.186426 3.450684 5.529429 2.168722 1.105769 7.107158 6.930552 7.605472 4.353251 5.253602 0.000000 2.964205 7.794223 6.466579 8.077182 8.957926 6.706616 7.957028 4.513541 3.452072 4.266147 2.154887 2.882497 5.895826 5.465773 3.933492 6.653259 6.838180 1.091866 3.424196 2.184855 5.696795 5.027820 7.903373 0.000000 6.264233 6.222335 4.430778 9.710597 9.611914 5.264371 9.046660 4.761403 3.389650 5.732573 3.861515 5.346883 5.505985 7.069067 2.162514 7.566607 6.908992 3.424614 1.092431 2.154044 7.876503 2.470711 7.619990 4.328283 0.000000 5.244539 7.868730 6.196504 9.826307 10.266156 6.800431 9.447915 5.344941 3.892208 5.741907 3.381966 4.744716 6.515145 7.100380 3.431955 8.006802 7.767013 2.167567 2.155624 1.091349 7.615407 4.318234 8.694963 2.504901 2.486519 0.000000 0.5566260 0.2620946 0.1795284 -14.25317 -14.24350 -10.02399 -10.00780 -10.00011 -9.98827 -9.97630 -9.96898 -9.96317 -9.96093 -9.94628 -9.94543 -9.94379 -9.94339 -9.94047 -1.20617 -1.19571 -1.03597 -1.02689 -1.02321 -0.87502 -0.83605 -0.79682 -0.78702 -0.72967 -0.72649 -0.68640 -0.66909 -0.65228 -0.59149 -0.57984 -0.54889 -0.54489 -0.53044 -0.52493 -0.51545 -0.50861 -0.49876 -0.49400 -0.47398 -0.46306 -0.45896 -0.44281 -0.43445 -0.43215 -0.41907 -0.40934 -0.39622 -0.38425 -0.38234 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1.15124 1.16768 1.17975 1.21967 1.26758 1.29213 1.32101 1.35395 1.38797 1.43502 1.56316 1.57519 1.67769 1.76648 1.80699 22.18816 22.41039 22.48883 22.53323 22.56181 22.57645 22.59941 22.64488 22.67954 22.68533 22.70897 22.76101 22.77776 31.29395 31.32381 41.44414 41.45128 41.52013 41.55824 41.58474 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 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 -18.82811 -18.82737 -18.81811 -18.81719 -18.79723 -14.25317 -14.24350 -10.02399 -10.00780 -10.00011 -9.98827 -9.97630 -9.96898 -9.96317 -9.96093 -9.94628 -9.94543 -9.94379 -9.94339 -9.94047 -1.20617 -1.19571 -1.03597 -1.02689 -1.02321 -0.87502 -0.83605 -0.79682 -0.78702 -0.72967 -0.72649 -0.68640 -0.66909 -0.65228 -0.59149 -0.57984 -0.54889 -0.54489 -0.53044 -0.52493 -0.51545 -0.50861 -0.49876 -0.49400 -0.47398 -0.46306 -0.45896 -0.44281 -0.43445 -0.43215 -0.41907 -0.40934 -0.39622 -0.38425 -0.38234 -0.36681 -0.35506 -0.34197 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0.2551436 0.1743392 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= 204 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7681 LenP2D= 25768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -982.703047480504 -982.054767381260 0.648280099244 -980.717698502686 1.337068878574 -982.972963706805 -2.255265204119 -983.121170490711 -0.148206783906 -983.115559851713 0.005610638997 -983.208277120332 -0.092717268619 -983.215556143540 -0.007279023208 -983.216202152758 -0.000646009219 -983.216263930594 -0.000061777836 -983.216335461809 -0.000071531215 -983.216344838985 -0.000009377176 -983.216248953650 0.000095885336 -983.216248190084 0.000000763566 -983.216249223491 -0.000001033407 -983.216249233484 -0.000000009993 -983.216249307343 -0.000000073859 -983.216249327255 -0.000000019912 -983.216249328092 -0.000000000837 -983.216249328083 0.000000000009 -983.216249328183 -0.000000000100 -983.216249328157 0.000000000026 -983.216249328 22 9.804142431768e+02 -5.185782134638e+03 1.778193902928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18125232e+00 7.67633787e-02 -4.56474764e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.003418853 -0.088497218 0.001016872 -0.063449585 0.060946862 -0.045249373 0.080184179 0.026509628 0.048184770 -0.025330920 -0.095654076 -0.001617553 -0.062020940 0.077067767 0.000685421 -0.019277562 -0.070645483 -0.003148023 0.070783907 0.017080348 0.000870608 0.008490834 -0.006160312 0.001348340 -0.008005997 -0.014933476 0.001117622 0.008176070 0.007708269 -0.000252169 -0.016290274 0.004843937 0.000537752 0.005551823 0.085176036 -0.001472547 -0.014386406 -0.011028524 0.000177062 -0.016800122 -0.008485631 0.000095341 0.011366707 0.020083568 -0.001531823 0.014979188 -0.005659221 0.000355496 -0.006826843 0.016733030 -0.000670519 0.014560237 -0.007033523 -0.000249671 -0.000331492 0.016210506 -0.000955549 0.010515689 -0.016202997 0.000021333 0.001553311 0.003657580 -0.000050224 0.001428753 -0.004412975 0.000652968 0.004613256 -0.006060023 0.000135986 -0.000444028 -0.002262561 -0.000005405 0.001617400 0.000891706 -0.000059142 0.002761669 0.000126784 0.000062428 0.095654076 0.029582051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.249543370532 -983.249574713598 -0.000031343066 -983.249574679154 0.000000034444 -983.249574558126 0.000000121028 -983.249574853685 -0.000000295559 -983.249575137426 -0.000000283741 -983.249575139252 -0.000000001826 -983.249575139525 -0.000000000273 -983.249575139580 -0.000000000055 -983.249575139605 -0.000000000025 -983.249575140 10 9.789767005648e+02 -5.140628777806e+03 1.756649721154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 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 -18.831036 -18.831007 -18.823044 -18.822704 -18.798824 -14.242935 -14.234324 -10.027837 -10.020371 -10.011138 -10.000243 -9.981559 -9.976282 -9.972462 -9.972375 -9.955422 -9.953453 -9.952362 -9.952005 -9.948846 -1.142545 -1.133177 -0.990550 -0.986538 -0.978437 -0.875287 -0.836480 -0.795434 -0.788096 -0.731326 -0.726586 -0.687689 -0.673247 -0.655307 -0.596507 -0.583670 -0.554244 -0.544226 -0.516030 -0.511443 -0.503154 -0.496381 -0.494063 -0.490781 -0.471359 -0.460640 -0.455039 -0.446030 -0.435007 -0.429017 -0.420160 -0.408415 -0.399854 -0.384491 -0.377771 -0.362973 -0.359938 -0.344818 -0.316617 -0.300860 -0.297275 -0.288810 -0.287613 -0.278418 -0.272379 -0.265767 -0.260608 -0.258065 -0.244218 -0.172568 -0.165943 -0.151460 -0.097588 -0.078634 -0.048733 -0.024813 0.018371 0.045336 0.060821 0.068936 0.083118 0.092243 0.098732 0.099521 0.111879 0.117037 0.124079 0.131797 0.138549 0.149431 0.156106 0.176568 0.179656 0.184386 0.196312 0.207727 0.211218 0.225112 0.232121 0.237662 0.241024 0.246646 0.255655 0.256859 0.264341 0.270622 0.280979 0.284699 0.299655 0.302911 0.306836 0.321310 0.332770 0.333210 0.337229 0.342822 0.344743 0.350329 0.352131 0.365573 0.368850 0.379096 0.393221 0.398625 0.411474 0.413925 0.423669 0.427985 0.446506 0.476010 0.481010 0.492286 0.496174 0.499279 0.506760 0.520164 0.525339 0.536143 0.538099 0.548737 0.553374 0.566525 0.578636 0.586299 0.599237 0.620415 0.624241 0.643967 0.657382 0.658587 0.679939 0.700920 0.715035 0.723671 0.732061 0.747583 0.759389 0.765649 0.782342 0.802954 0.822003 0.832259 0.851860 0.888742 0.905547 0.925484 0.934180 0.941833 0.966108 0.969815 0.990457 1.024722 1.026369 1.051267 1.075640 1.114264 1.129984 1.152862 1.159554 1.182000 1.215972 1.268042 1.303701 1.332412 1.365622 1.387266 1.425269 1.531374 1.550738 1.666788 1.719413 1.750937 22.180453 22.403328 22.476476 22.522440 22.546562 22.568076 22.591643 22.634430 22.666157 22.671223 22.689600 22.740194 22.753282 31.301819 31.329132 41.421086 41.428533 41.509520 41.523038 41.544546 29.116097 29.116802 29.116597 29.116618 29.116670 22.046851 22.046640 15.953708 15.953665 15.953599 15.953278 15.952547 15.952391 15.953232 15.950972 15.950769 15.954161 15.955478 15.955775 15.953867 2.500404 2.498766 2.647318 2.820827 2.817385 1.578070 1.572038 1.835922 1.680462 1.730650 1.690213 2.068250 1.897157 1.647506 1.765964 1.639802 2.217393 1.772133 1.885304 1.621742 1.890697 1.739937 1.788776 1.826958 2.071416 1.916956 2.181329 1.458041 1.632596 1.148399 1.422106 1.898795 1.594118 1.807581 1.312583 1.275487 1.482933 1.508824 1.245323 1.661241 2.360110 2.427826 2.353922 2.399940 1.324758 2.503686 2.587445 1.342133 2.367412 2.157761 2.344383 2.171863 1.852826 1.632255 1.744237 1.884706 3.101415 3.177917 2.002574 1.573260 1.944373 1.392304 1.600579 1.631011 1.712071 2.014253 1.810202 2.120932 1.979699 2.238958 1.745957 2.388125 1.345581 2.005537 2.614158 1.980854 1.302016 1.806706 1.838128 1.991196 1.419846 1.663060 1.507164 1.705903 1.879577 1.871508 1.536346 1.518228 1.398952 1.866184 2.128597 1.900161 1.471078 1.703602 2.027780 1.576989 1.730020 2.034899 2.082561 2.216353 2.323155 2.051478 2.007367 1.616630 1.664070 2.303417 2.149999 1.827376 2.034579 1.767214 2.167863 1.990929 2.100590 2.468893 2.151835 2.831908 2.297448 2.073835 2.216541 2.266343 2.339048 2.155655 2.962080 3.324410 2.401798 2.566891 2.469648 2.545779 2.318132 2.569442 2.530986 2.447439 2.393358 2.707474 2.372758 2.373828 2.503707 2.460763 2.328178 2.359047 2.304304 2.405395 2.647811 2.687952 2.689174 2.651794 2.770352 2.851415 2.814348 2.796569 2.748973 2.782699 2.957052 2.883519 3.000458 2.657470 3.003223 3.005941 2.998807 2.877746 2.862232 2.836474 3.525331 3.068123 3.639881 3.475144 3.119885 4.803650 4.755957 5.191853 5.286869 5.367513 57.415121 57.406772 57.412554 57.415049 57.403288 57.410218 57.409425 57.400452 57.390123 57.403790 57.396539 57.386240 57.381182 80.067044 80.066965 105.851934 105.851200 105.841736 105.839414 105.837300 9.789767005648D+02 PT3445.700S 2018-01-24T09:23:55.000+01:00 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 O O O O O N N C C C C C C C C C C C C C H H H H H H -0.093764 -0.147117 -0.176036 -0.163577 -0.167152 0.019314 0.031714 0.191028 0.309307 0.229571 0.204887 -0.283874 0.278047 -0.614320 -0.339876 0.427351 -0.546703 -0.421314 -0.247191 -0.217831 0.331160 0.298338 0.320351 0.285999 0.244961 0.246729 0.00000 -14.24294 -14.23432 -10.02784 -10.02037 -10.01114 -10.00024 -9.98156 -9.97628 -9.97246 -9.97237 -9.95542 -9.95345 -9.95236 -9.95201 -9.94885 -1.14254 -1.13318 -0.99055 -0.98654 -0.97844 -0.87529 -0.83648 -0.79543 -0.78810 -0.73133 -0.72659 -0.68769 -0.67325 -0.65531 -0.59651 -0.58367 -0.55424 -0.54423 -0.51603 -0.51144 -0.50315 -0.49638 -0.49406 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 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0.85880 0.99371 0.92911 1.17375 1.07297 1.03562 0.33935 0.28577 0.36492 1.15966 0.83048 0.89360 0.65036 0.94995 0.99914 0.95985 0.10499 0.17629 0.26199 1.15965 0.83047 0.89388 0.64615 0.99862 0.94725 0.96555 0.17251 0.05607 0.31122 1.17439 0.81365 0.75588 0.50044 0.92214 0.92051 0.73803 -0.11833 -0.09790 0.19720 1.17435 0.81376 0.75250 0.45420 0.88625 0.93139 0.78276 -0.15664 -0.18221 0.21866 1.17433 0.81370 0.74926 0.50591 0.93035 0.90142 0.78356 -0.06193 -0.25566 0.24139 1.17432 0.81373 0.75102 0.47211 0.92813 0.90654 0.78465 -0.03287 -0.24769 0.23638 1.17457 0.81363 0.78933 0.33294 0.92939 0.87356 0.68587 0.44304 0.08378 0.17294 1.17435 0.81381 0.75726 0.42455 0.93895 0.78293 0.85608 -0.19232 -0.07723 0.21742 1.17437 0.81386 0.75503 0.63514 0.92627 0.97820 0.71132 0.22602 0.20487 0.17298 1.17440 0.81395 0.75744 0.57483 0.91039 0.97376 0.72389 0.00365 0.20302 0.21253 1.17437 0.81391 0.76555 0.37123 0.78865 0.94809 0.84401 -0.08601 -0.30708 0.22935 1.17436 0.81391 0.75671 0.61451 0.93950 0.95714 0.71974 0.19373 0.17498 0.18590 1.17439 0.81397 0.75558 0.58997 0.91946 0.96402 0.72598 0.06439 0.19452 0.20544 1.17444 0.81408 0.75946 0.54076 0.93198 0.93193 0.72857 0.07352 0.04083 0.23368 1.17443 0.81411 0.75910 0.54004 0.94836 0.91365 0.73417 0.13325 -0.03296 0.23246 0.50023 0.15993 0.50878 0.18053 0.49548 0.17174 0.51076 0.20039 0.51357 0.24288 0.51358 0.23906 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 O O O O O N N C C C C C C C C C C C C C H H H H H H -0.134686 -0.172271 -0.200384 -0.184648 -0.186780 0.013702 0.018621 0.193981 0.324976 0.217666 0.213677 -0.299052 0.304209 -0.598068 -0.347862 0.457920 -0.530486 -0.407716 -0.229243 -0.216625 0.339838 0.310691 0.332782 0.288854 0.243551 0.247353 0.00000 2.46079804e+00 2.43282723e-02 -4.53874566e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2547 0.0618 -0.1154 6.2561 -113.5666 -133.7852 -112.6138 -1.5460 -2.1863 0.1157 6.4219 -13.7967 7.3748 -1.5460 -2.1863 0.1157 237.8636 -17.3092 -2.3410 21.4291 12.1257 -0.8720 -16.6585 -3.3664 -0.4371 -5.2065 -5043.7616 -2600.8511 -125.9620 -97.9891 -29.2853 66.3303 7.3423 -10.1129 -0.8774 -1184.3781 -864.2288 -387.3865 3.8096 -24.7230 12.8169 0 -983.2495751 9.829E-9 2.798E-5 4.7745299,-10.257491,5.4829611,-1.149433,-1.625477,0.0860017 C01 [X(C13H6N2O5)] 2.460798 0.0243283 -0.0453875 @ -0.000003719 -0.000070562 -0.000006573 -0.000013334 -0.000011676 -0.000006045 -0.000008477 -0.000002906 -0.000008900 -0.000005725 -0.000016110 0.000003853 0.000003901 -0.000011500 0.000002545 0.000022139 0.000030730 0.000013065 -0.000019833 0.000016613 -0.000008099 0.000026963 0.000059984 -0.000009194 0.000004056 -0.000013149 0.000003165 0.000024398 -0.000021243 -0.000007103 -0.000034323 -0.000021967 -0.000003166 0.000021845 0.000099551 0.000022894 -0.000027326 -0.000078879 0.000001717 -0.000073403 -0.000006718 0.000007623 0.000022341 0.000010096 0.000001292 0.000092002 -0.000042208 0.000002769 -0.000047059 0.000078501 -0.000011265 0.000037950 0.000009736 -0.000002213 -0.000013582 0.000003752 -0.000000213 -0.000014328 -0.000010836 0.000002957 0.000009804 0.000003192 -0.000002405 -0.000003140 -0.000005070 0.000000701 0.000001140 -0.000013027 0.000000907 -0.000006190 0.000003731 0.000003556 0.000003212 -0.000001081 -0.000002734 0.000000686 0.000011046 0.000000866 264.1494999999998 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244578 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H6N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1494999999998 0 1 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8715.inp" -scrdir="/scratch/" chk=000244578-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 000244578 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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| 0.000118 0.000030 0.002506 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.173378e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.7527456270 212 504 212 69 69 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 26 26 26 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 0 264.1494999999998 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.199790 0.000000 6.448824 2.274836 0.000000 5.360868 6.245401 7.136544 0.000000 6.717951 4.765493 6.202764 2.284413 0.000000 6.177710 1.288597 1.288939 6.071453 5.003013 0.000000 5.502658 5.002712 6.049915 1.289617 1.289387 4.926152 0.000000 3.617171 3.669812 2.935627 5.070072 5.058528 2.568308 4.335343 0.000000 3.616814 4.563481 3.148075 6.433091 6.556518 3.345787 5.796404 1.498986 0.000000 2.471816 4.778836 4.342807 4.167154 4.775598 3.831597 3.761918 1.438069 2.371342 0.000000 2.478643 5.871370 4.569184 6.500824 7.099742 4.684785 6.135506 2.373063 1.434688 2.377720 0.000000 1.259099 6.040778 5.199509 5.247023 6.194505 4.972452 5.089248 2.404327 2.394844 1.506432 1.490396 0.000000 4.854966 2.378074 2.386775 4.809420 4.183809 1.487519 3.789972 1.420556 2.711189 2.422436 3.783564 3.719272 0.000000 3.080518 5.002554 5.122415 2.775856 3.657821 4.329255 2.505185 2.504188 3.718667 1.393761 3.734839 2.587030 2.846497 0.000000 4.877708 4.734300 2.879017 7.734441 7.615344 3.547350 6.992091 2.672431 1.411519 3.765316 2.448959 3.719125 3.496822 5.078158 0.000000 4.476665 4.116026 4.782100 2.373185 2.379798 3.749664 1.485531 2.849946 4.314012 2.395905 4.731263 3.833784 2.436939 1.414810 5.510246 0.000000 5.207149 2.723773 3.584270 3.635859 2.766748 2.444738 2.485963 2.474452 3.943996 2.786849 4.766620 4.283127 1.417362 2.460053 4.882382 1.401825 0.000000 3.131737 7.038299 5.500759 7.806151 8.496871 5.830438 7.510853 3.718432 2.487275 3.750485 1.401844 2.595025 5.098199 5.069609 2.867505 6.124417 6.151802 0.000000 5.223826 6.116794 4.190133 8.861011 8.934998 4.954084 8.226402 3.900204 2.437546 4.740660 2.785971 4.264018 4.880414 6.121140 1.419853 6.741924 6.238740 2.450743 0.000000 4.528605 7.136465 5.336945 8.904204 9.330472 5.934713 8.461076 4.315442 2.845059 4.748588 2.419718 3.845992 5.544137 6.130657 2.476069 7.010856 6.781640 1.416803 1.414817 0.000000 2.892829 6.065085 6.199483 2.470886 4.016081 5.422419 2.737698 3.493551 4.539510 2.175983 4.253566 2.870597 3.940070 1.093577 5.939908 2.192350 3.452887 5.464803 6.854773 6.669775 0.000000 5.793792 4.078105 2.076901 8.007711 7.571176 2.985014 7.122031 3.009166 2.184892 4.326111 3.449731 4.579689 3.390187 5.512939 1.089354 5.679657 4.805191 3.956403 2.178458 3.455499 6.476290 0.000000 6.291473 2.373276 3.846489 3.972993 2.433144 2.615176 2.694441 3.460134 4.870647 3.879909 5.803194 5.375228 2.180375 3.447848 5.649598 2.170001 1.093158 7.172258 7.047849 7.711920 4.353419 5.395023 0.000000 2.939701 8.002642 6.549165 8.079192 9.029664 6.808190 7.951865 4.535013 3.472099 4.262231 2.167048 2.866636 5.949299 5.452837 3.961975 6.653262 6.874698 1.094730 3.454453 2.199639 5.641777 5.050945 7.933156 0.000000 6.312266 6.548439 4.532236 9.851965 9.783290 5.464404 9.152907 4.821978 3.425067 5.775272 3.881131 5.358058 5.642905 7.140647 2.171114 7.668843 7.041773 3.439890 1.095170 2.173758 7.913059 2.490990 7.763180 4.359709 0.000000 5.276081 8.168400 6.311023 9.916828 10.411623 6.978343 9.519819 5.408509 3.939702 5.783819 3.417897 4.763776 6.635736 7.151754 3.461496 8.080349 7.875809 2.183240 2.178411 1.094804 7.625193 4.349109 8.805212 2.543775 2.499518 0.000000 C13H6N2O5 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 0 264.1494999999998 AuxInfo=1/0/N:19,20,15,18,14,17,16,9,11,10,13,8,12,7,6,1,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s8;s9;s1s10s11;s6s8;s10;s9;s7s14;s13s16;s11;s15;s18s19;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5415601 0.2551436 0.1743392 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= 8778 NPrTT= 46798 LenC2= 7681 LenP2D= 25768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -982.692969172090 -981.854276350818 0.838692821272 -979.456217933861 2.398058416957 -982.841493493799 -3.385275559938 -983.173594034271 -0.332100540472 -983.143850742726 0.029743291546 -983.069927596124 0.073923146601 -983.243250121328 -0.173322525204 -983.248529558324 -0.005279436996 -983.248821836090 -0.000292277766 -983.249582086570 -0.000760250481 -983.249649047667 -0.000066961097 -983.249653395374 -0.000004347707 -983.249654889791 -0.000001494417 -983.249578289532 0.000076600259 -983.249578196624 0.000000092908 -983.249578253448 -0.000000056824 -983.249578235049 0.000000018399 -983.249578545249 -0.000000310200 -983.249578557877 -0.000000012628 -983.249578558429 -0.000000000552 -983.249578558731 -0.000000000302 -983.249578558767 -0.000000000036 -983.249578558730 0.000000000037 -983.249578559 24 9.789766757049e+02 -5.140628665079e+03 1.756649665188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.22D-14 1.23D-09 XBig12= 1.34D+03 2.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.22D-14 1.23D-09 XBig12= 8.10D+02 7.44D+00. 78 vectors produced by pass 2 Test12= 1.22D-14 1.23D-09 XBig12= 1.82D+00 1.07D-01. 78 vectors produced by pass 3 Test12= 1.22D-14 1.23D-09 XBig12= 2.26D-03 5.32D-03. 76 vectors produced by pass 4 Test12= 1.22D-14 1.23D-09 XBig12= 6.68D-07 6.12D-05. 28 vectors produced by pass 5 Test12= 1.22D-14 1.23D-09 XBig12= 8.07D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.23D-09 XBig12= 2.77D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.614 0.962 210.466 2.537 -1.739 64.609 719.023 -1.726 584.507 30.802 -8.928 110.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1842.700S 2018-01-24T09:31:51.000+01:00 -18.83104 -18.83101 -18.82305 -18.82270 -18.79883 -14.24294 -14.23432 -10.02784 -10.02037 -10.01114 -10.00024 -9.98156 -9.97628 -9.97246 -9.97238 -9.95542 -9.95345 -9.95236 -9.95201 -9.94885 -1.14255 -1.13318 -0.99055 -0.98654 -0.97844 -0.87529 -0.83648 -0.79543 -0.78810 -0.73133 -0.72659 -0.68769 -0.67325 -0.65531 -0.59651 -0.58367 -0.55424 -0.54423 -0.51603 -0.51144 -0.50315 -0.49638 -0.49406 -0.49078 -0.47136 -0.46064 -0.45504 -0.44603 -0.43501 -0.42902 -0.42016 -0.40842 -0.39985 -0.38449 -0.37777 -0.36297 -0.35994 -0.34482 -0.31662 -0.30086 -0.29728 -0.28881 -0.28761 -0.27842 -0.27238 -0.26577 -0.26061 -0.25807 -0.24422 -0.17257 -0.16594 -0.15146 -0.09759 -0.07863 -0.04873 -0.02481 0.01837 0.04534 0.06082 0.06894 0.08312 0.09224 0.09873 0.09952 0.11188 0.11704 0.12408 0.13180 0.13855 0.14943 0.15610 0.17657 0.17965 0.18439 0.19631 0.20773 0.21121 0.22511 0.23212 0.23766 0.24102 0.24664 0.25565 0.25686 0.26434 0.27062 0.28098 0.28470 0.29965 0.30291 0.30684 0.32131 0.33277 0.33321 0.33722 0.34282 0.34474 0.35032 0.35213 0.36557 0.36885 0.37910 0.39322 0.39863 0.41147 0.41392 0.42367 0.42798 0.44651 0.47601 0.48101 0.49228 0.49617 0.49928 0.50676 0.52016 0.52534 0.53614 0.53810 0.54874 0.55337 0.56652 0.57863 0.58630 0.59923 0.62041 0.62424 0.64397 0.65738 0.65859 0.67994 0.70092 0.71503 0.72367 0.73206 0.74759 0.75939 0.76565 0.78234 0.80295 0.82201 0.83226 0.85186 0.88874 0.90555 0.92548 0.93418 0.94183 0.96611 0.96981 0.99046 1.02472 1.02636 1.05126 1.07564 1.11426 1.12998 1.15286 1.15955 1.18200 1.21597 1.26804 1.30370 1.33241 1.36562 1.38727 1.42527 1.53138 1.55074 1.66679 1.71941 1.75094 22.18045 22.40333 22.47648 22.52244 22.54656 22.56808 22.59164 22.63443 22.66616 22.67122 22.68960 22.74019 22.75328 31.30182 31.32913 41.42109 41.42853 41.50952 41.52304 41.54455 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 O O O O O N N C C C C C C C C C C C C C H H H H H H -0.134684 -0.172268 -0.200382 -0.184643 -0.186780 0.013695 0.018618 0.194072 0.325006 0.217575 0.213692 -0.299066 0.304183 -0.598038 -0.347893 0.457946 -0.530508 -0.407728 -0.229244 -0.216625 0.339834 0.310693 0.332787 0.288855 0.243550 0.247354 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 N N C C C C C C C C C C C C C -0.134684 -0.172268 -0.200382 -0.184643 -0.186780 0.013695 0.018618 0.194072 0.325006 0.217575 0.213692 -0.299066 0.304183 -0.258205 -0.037200 0.457946 -0.197721 -0.118873 0.014306 0.030729 0.00000 2.45988637e+00 5.96178796e-02 -6.06625336e-02 3.13614183e+02 9.62447567e-01 2.10465666e+02 2.53691813e+00 -1.73873514e+00 6.46089674e+01 0.0003 0.0006 0.0007 4.2964 7.1355 7.6096 42.1219 42.9609 53.5267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1182 42.9608 53.5253 88.4629 132.4314 137.8943 172.9796 181.7519 196.6114 237.7316 279.5560 307.3554 317.1800 331.4256 383.2425 414.0395 454.4712 477.7413 511.2333 519.2953 548.8949 553.5908 619.6958 648.2127 657.6602 678.0319 702.3141 718.7534 723.8728 738.8474 762.2557 788.5161 812.5316 838.0785 882.1784 915.4331 964.5176 967.6010 975.9919 986.7414 992.6653 1010.2269 1035.3106 1071.3903 1090.5812 1155.8338 1173.2257 1183.7108 1199.8775 1207.1707 1217.3328 1237.6182 1289.4172 1355.1750 1375.4589 1390.8458 1396.5919 1430.9693 1443.2273 1455.5030 1477.6130 1575.8041 1584.8773 1602.9999 1618.8367 1641.0803 3143.3785 3155.7721 3171.7670 3178.0539 3187.2117 3208.9101 8.7243 14.0672 14.5958 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