Gaussian 09 GINC-KIMIK2035 CBGUSER 000209629 EM64L-G09RevD.01 12-Nov-2017 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 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5754.inp" -scrdir="/scratch/" chk=000209629.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 000209629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 9 11 11 16 27 16 6 7 11 8 17 18 10 19 20 9 12 13 16 21 22 14 23 15 24 15 25 26 1.3891 1.4034 1.2091 1.375 0.996 1.2084 1.489 1.4845 1.3944 1.4995 1.1175 1.1192 1.5385 1.1151 1.119 1.4001 1.4024 1.4021 1.4952 1.1126 1.1186 1.396 1.0897 1.3936 1.0892 1.4032 1.0889 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 6 6 7 5 5 5 8 8 17 5 5 5 10 10 19 6 6 9 1 1 8 7 7 7 16 16 21 1 1 2 8 8 14 9 9 15 12 12 15 13 13 14 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 27 7 11 11 8 17 18 17 18 18 10 19 20 19 20 20 9 12 12 8 13 13 16 21 22 21 22 22 2 5 5 14 23 23 15 24 24 15 25 25 14 26 26 4 10 10 121.0424 112.7736 116.584 123.8297 117.3488 112.1141 110.0207 107.5787 109.8083 109.9866 107.1891 111.8773 109.3617 108.3852 110.7451 109.6351 106.6724 120.5582 121.451 117.9904 122.2522 114.8361 122.9085 110.9837 111.7138 110.1614 109.3416 110.3907 104.0428 115.5041 118.4104 126.0103 120.1692 119.8735 119.9573 117.8521 119.9128 122.2352 120.5702 119.8003 119.6294 120.5094 119.6734 119.8172 120.0709 109.8037 130.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 27 27 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 5 5 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 12 12 6 6 9 9 1 1 8 8 7 7 21 21 22 22 8 8 23 23 9 9 24 24 12 12 25 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 9 9 11 11 16 16 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 8 13 2 5 4 10 8 17 18 8 17 18 10 19 20 10 19 20 1 2 1 2 9 12 9 12 9 12 16 21 22 16 21 22 16 21 22 1 13 1 13 14 23 14 23 15 24 15 24 3 4 3 4 3 4 15 25 15 25 14 26 14 26 13 26 13 26 4.0606 -176.5789 179.9058 2.8677 0.8119 -179.9997 178.5903 56.0853 -60.3623 16.0764 -106.4285 137.1238 -89.9928 33.0785 149.007 73.6865 -163.2422 -47.3137 -13.6889 169.6163 -176.0797 7.2255 -8.6558 171.5571 113.9696 -65.8174 -128.3044 51.9085 163.8744 41.5608 -73.5545 41.5904 -80.7232 164.1615 -75.8525 161.8339 46.7186 -0.5513 -179.86 179.243 -0.0657 179.7164 -0.3242 -0.0759 179.8835 -179.217 0.8033 0.1388 -179.841 166.7356 -14.1829 -69.5828 109.4987 44.2975 -136.6211 0.1414 -179.9752 -179.818 0.0654 -0.071 179.9861 179.9082 -0.0347 -0.0659 179.877 -179.9494 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6239 LenP2D= 21029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.80D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00222 0.00330 0.00763 0.00804 0.01160 0.01542 0.01735 0.02016 0.02034 0.02078 0.02082 0.02101 0.02109 0.02116 0.02132 0.03769 0.04158 0.04441 0.04586 0.05140 0.05368 0.05413 0.06752 0.09285 0.09327 0.09977 0.11392 0.12615 0.13097 0.15704 0.15998 0.16000 0.16007 0.16049 0.21850 0.21999 0.22110 0.22488 0.23490 0.23882 0.24446 0.24871 0.24933 0.25058 0.25913 0.27985 0.29042 0.31644 0.31678 0.31796 0.31889 0.31901 0.32191 0.32336 0.32578 0.33441 0.34747 0.34870 0.34916 0.35052 0.35359 0.40121 0.41743 0.43454 0.44048 0.45503 0.45864 0.46074 0.47468 0.48255 0.49469 0.50867 0.87736 1.00468 RFO step: Lambda=-2.49705832D-08. 1 2 3 0.00151714 0.00000116 0.00000000 0.00000079 0.00000027 0.00000027 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 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.68046 2.69357 2.36434 2.64634 1.88227 2.36515 2.79883 2.79792 2.61279 2.86180 2.10219 2.09497 2.91917 2.08549 2.08302 2.66425 2.67211 2.66441 2.86092 2.09268 2.08741 2.66709 2.07305 2.66417 2.06688 2.67678 2.06857 2.06912 2.11221 1.90825 2.03889 2.20255 2.03572 1.96104 1.91004 1.88838 1.92073 1.91868 1.86207 1.95466 1.88982 1.90012 1.92648 1.90947 1.88164 2.09476 2.12282 2.06553 2.12674 2.02882 2.12758 1.94716 1.94351 1.92057 1.88490 1.90553 1.85956 2.06088 2.04932 2.17296 2.10767 2.08241 2.09310 2.07708 2.07638 2.12973 2.09116 2.09439 2.09763 2.09734 2.08788 2.09796 2.13212 1.93971 2.21130 0.10746 -3.04382 3.08066 -0.05413 0.00857 3.14036 -3.05013 1.09388 -0.92869 0.21376 -1.92542 2.33520 -1.69423 0.43390 2.47516 1.33700 -2.81806 -0.77680 -0.11769 3.03119 -3.13717 0.01170 -0.14910 3.00586 1.98402 -1.14420 -2.25316 0.90181 2.98979 0.88238 -1.17554 0.88278 -1.22463 3.00063 -1.18501 2.99076 0.93284 0.00494 -3.12642 3.13359 0.00224 3.12420 -0.01671 -0.00424 3.13804 -3.13051 0.01104 0.00139 -3.14024 3.05459 -0.09735 -1.08728 2.04397 0.92802 -2.22392 0.00262 -3.14089 -3.13966 0.00002 -0.00307 3.14081 3.13856 -0.00074 0.00111 3.14040 -3.13856 0.00072 0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 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 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00005 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00006 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00005 0.00003 0.00003 0.00000 -0.00007 0.00003 -0.00002 -0.00006 0.00002 -0.00005 0.00012 -0.00009 0.00006 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00013 -0.00016 0.00005 -0.00005 0.00005 -0.00006 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00007 -0.00005 -0.00100 -0.00094 0.00114 0.00132 0.00012 0.00020 -0.00057 -0.00052 -0.00051 -0.00003 0.00002 0.00002 0.00135 0.00148 0.00153 0.00086 0.00099 0.00105 -0.00080 -0.00061 -0.00026 -0.00007 0.00039 0.00043 0.00039 0.00043 0.00035 0.00039 0.00060 0.00046 0.00043 0.00054 0.00039 0.00036 0.00045 0.00030 0.00027 0.00010 0.00004 0.00007 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00010 -0.00011 -0.00004 -0.00005 0.00011 0.00019 0.00029 0.00038 0.00035 0.00043 -0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 0.00005 -0.00006 0.00000 -0.00006 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00010 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00007 -0.00004 0.00009 -0.00003 0.00004 -0.00006 0.00006 0.00002 -0.00002 -0.00003 -0.00010 -0.00001 0.00009 0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 -0.00011 0.00003 0.00006 0.00008 0.00008 0.00001 -0.00009 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00068 -0.00063 0.00055 0.00049 -0.00011 -0.00020 -0.00096 -0.00096 -0.00092 -0.00110 -0.00110 -0.00106 -0.00033 -0.00036 -0.00034 -0.00019 -0.00023 -0.00020 0.00045 0.00039 0.00031 0.00025 0.00087 0.00077 0.00082 0.00073 0.00078 0.00069 0.00041 0.00041 0.00041 0.00047 0.00047 0.00047 0.00047 0.00047 0.00047 -0.00006 -0.00012 0.00003 -0.00003 0.00011 0.00010 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00037 0.00027 0.00033 0.00023 0.00047 0.00037 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00010 -0.00011 0.00000 -0.00010 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 -0.00012 0.00006 0.00001 0.00006 -0.00004 0.00006 -0.00005 0.00001 -0.00004 -0.00016 0.00000 0.00004 0.00015 -0.00008 0.00004 0.00007 -0.00002 -0.00004 0.00002 -0.00008 0.00006 -0.00002 0.00008 -0.00027 0.00008 0.00001 0.00013 0.00003 0.00005 -0.00008 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00008 -0.00169 -0.00157 0.00169 0.00181 0.00001 0.00000 -0.00153 -0.00148 -0.00144 -0.00113 -0.00108 -0.00104 0.00103 0.00112 0.00119 0.00067 0.00076 0.00084 -0.00036 -0.00023 0.00005 0.00018 0.00125 0.00120 0.00121 0.00116 0.00113 0.00108 0.00101 0.00087 0.00083 0.00101 0.00086 0.00083 0.00091 0.00077 0.00073 0.00004 -0.00008 0.00010 -0.00003 0.00011 0.00008 0.00005 0.00002 -0.00014 -0.00015 -0.00002 -0.00003 0.00047 0.00046 0.00062 0.00061 0.00082 0.00081 -0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00004 2.68056 2.69346 2.36435 2.64624 1.88227 2.36515 2.79878 2.79794 2.61281 2.86179 2.10219 2.09500 2.91922 2.08546 2.08301 2.66423 2.67212 2.66439 2.86097 2.09266 2.08742 2.66708 2.07305 2.66417 2.06687 2.67678 2.06857 2.06912 2.11226 1.90831 2.03877 2.20261 2.03574 1.96111 1.91000 1.88844 1.92068 1.91869 1.86203 1.95450 1.88982 1.90016 1.92663 1.90940 1.88168 2.09483 2.12280 2.06549 2.12676 2.02874 2.12764 1.94714 1.94359 1.92030 1.88498 1.90555 1.85969 2.06091 2.04937 2.17288 2.10768 2.08242 2.09309 2.07705 2.07639 2.12975 2.09118 2.09437 2.09763 2.09733 2.08788 2.09797 2.13213 1.93979 2.21122 0.10577 -3.04539 3.08235 -0.05232 0.00858 3.14036 -3.05166 1.09240 -0.93013 0.21263 -1.92650 2.33416 -1.69321 0.43502 2.47635 1.33767 -2.81729 -0.77596 -0.11804 3.03096 -3.13712 0.01188 -0.14785 3.00706 1.98523 -1.14304 -2.25202 0.90288 2.99080 0.88325 -1.17471 0.88379 -1.22377 3.00146 -1.18410 2.99153 0.93357 0.00498 -3.12650 3.13369 0.00221 3.12431 -0.01663 -0.00419 3.13806 -3.13065 0.01089 0.00137 -3.14027 3.05506 -0.09689 -1.08666 2.04458 0.92884 -2.22311 0.00259 -3.14093 -3.13966 0.00001 -0.00303 3.14080 3.13862 -0.00073 0.00109 3.14043 -3.13857 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.005228 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.426608e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 12 12 13 13 14 14 15 9 11 11 16 27 16 6 7 11 8 17 18 10 19 20 9 12 13 16 21 22 14 23 15 24 15 25 26 1.4184 1.4254 1.2512 1.4004 0.9961 1.2516 1.4811 1.4806 1.3826 1.5144 1.1124 1.1086 1.5448 1.1036 1.1023 1.4099 1.414 1.4099 1.5139 1.1074 1.1046 1.4114 1.097 1.4098 1.0937 1.4165 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 16 6 6 7 5 5 5 8 8 17 5 5 5 10 10 19 6 6 9 1 1 8 7 7 7 16 16 21 1 1 2 8 8 14 9 9 15 12 12 15 13 13 14 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 27 7 11 11 8 17 18 17 18 18 10 19 20 19 20 20 9 12 12 8 13 13 16 21 22 21 22 22 2 5 5 14 23 23 15 24 24 15 25 25 14 26 26 4 10 10 121.0209 109.3344 116.8197 126.1966 116.6384 112.3595 109.437 108.1962 110.0497 109.9322 106.6889 111.9938 108.2786 108.8688 110.3791 109.4048 107.81 120.021 121.6285 118.3462 121.8533 116.2431 121.9012 111.5641 111.3547 110.0407 107.9971 109.1791 106.545 118.0798 117.4175 124.5014 120.7607 119.3132 119.9261 119.0076 118.9677 122.0246 119.8148 119.9996 120.1855 120.1689 119.6265 120.2045 122.1616 111.1374 126.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 27 27 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 5 5 17 17 18 18 5 5 5 19 19 19 20 20 20 6 6 12 12 6 6 9 9 1 1 8 8 7 7 21 21 22 22 8 8 23 23 9 9 24 24 12 12 25 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 9 9 11 11 16 16 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 8 13 2 5 4 10 8 17 18 8 17 18 10 19 20 10 19 20 1 2 1 2 9 12 9 12 9 12 16 21 22 16 21 22 16 21 22 1 13 1 13 14 23 14 23 15 24 15 24 3 4 3 4 3 4 15 25 15 25 14 26 14 26 13 26 13 6.1569 -174.3982 176.5086 -3.1016 0.4909 179.9294 -174.7598 62.6744 -53.21 12.2474 -110.3183 133.7973 -97.0724 24.8607 141.816 76.6042 -161.4627 -44.5074 -6.7429 173.6745 -179.7469 0.6705 -8.5431 172.2231 113.676 -65.5578 -129.0965 51.6697 171.3023 50.5565 -67.3537 50.5797 -70.166 171.9237 -67.8961 171.3581 53.4478 0.283 -179.1306 179.5417 0.1282 179.0033 -0.9575 -0.2429 179.7962 -179.3648 0.6327 0.0798 -179.9227 175.0149 -5.5779 -62.2963 117.1109 53.1719 -127.421 0.1502 -179.9596 -179.8892 0.001 -0.1761 179.9552 179.8265 -0.0422 0.0635 179.9315 -179.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.211949 0.000000 6.619741 5.234482 0.000000 6.553567 5.312407 2.239664 0.000000 2.403369 2.321413 4.850622 4.301142 0.000000 2.906084 3.671025 5.558762 4.887417 1.488995 0.000000 3.747037 2.811673 3.696636 2.885008 1.484502 2.529667 0.000000 2.442465 4.065440 6.842509 6.360126 2.479207 1.499454 3.842629 0.000000 1.389110 3.489471 7.248705 7.011254 2.784073 2.518593 4.264838 1.400091 0.000000 4.382143 3.251947 2.349362 2.454493 2.504574 3.351400 1.538526 4.605920 4.974377 0.000000 1.403398 1.209107 5.391927 5.247003 1.394444 2.544300 2.459718 2.861265 2.430994 3.140132 0.000000 3.696044 5.462707 7.902869 7.332253 3.793815 2.531720 5.046130 1.402430 2.402109 5.774373 4.261303 0.000000 2.351986 4.561409 8.565743 8.409915 4.179297 3.826727 5.660059 2.461587 1.402148 6.329463 3.663191 2.820735 0.000000 4.148430 6.201819 9.117461 8.667548 4.896638 3.809434 6.258587 2.425598 2.761263 6.965655 5.060149 1.396025 2.428336 0.000000 3.628518 5.828012 9.410415 9.141154 5.050194 4.313723 6.514321 2.814487 2.394605 7.201427 4.821414 2.431138 1.393644 1.403201 0.000000 5.847692 4.561092 1.375024 1.208409 3.800476 4.504937 2.500069 5.889323 6.398988 1.495224 4.561270 6.951768 7.772544 8.223246 8.580810 0.000000 3.598873 4.211698 5.068674 4.613246 2.145982 1.117496 2.782123 2.152398 3.208863 3.111306 3.184896 2.884045 4.438691 4.182389 4.812171 4.154587 0.000000 3.755789 4.384240 5.945936 4.851589 2.115739 1.119210 2.776091 2.155971 3.295421 3.849627 3.327002 2.795833 4.506875 4.127600 4.822035 4.746940 1.800185 0.000000 4.526851 3.862072 3.983179 2.576615 2.131872 2.623994 1.115124 4.074545 4.786074 2.196808 3.370528 5.073323 6.174507 6.384719 6.849990 2.637147 2.810829 2.437532 0.000000 4.011243 2.598740 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9.466596 5.881276 4.684942 7.188082 3.410939 3.850185 7.881922 6.129793 2.155374 3.410017 1.088929 2.159995 9.076460 4.954899 4.867693 7.213835 7.927854 7.306655 8.321274 2.481359 4.327075 0.000000 4.503037 6.713847 10.442520 10.225070 6.107388 5.404409 7.580045 3.905128 3.389076 8.248869 5.779753 3.415706 2.153338 2.163466 1.090694 9.644898 5.880991 5.890952 7.933846 8.106983 7.790596 8.369969 4.311814 2.514711 2.483885 0.000000 7.578123 6.146228 0.995984 2.369529 5.714972 6.377701 4.464535 7.715768 8.186539 3.247486 6.323251 8.731342 9.518907 9.982588 10.334339 1.985678 5.866207 6.658625 4.587692 4.716507 3.602353 3.475965 8.669408 9.993721 10.806132 11.376660 0.000000 1.3051479 0.2447481 0.2188389 -10.05205 -10.04766 -9.97856 -9.96875 -9.95557 -9.93485 -9.92998 -9.92184 -9.91760 -9.91571 -9.91429 -1.04526 -1.04143 -0.96558 -0.95689 -0.88205 -0.80268 -0.74292 -0.71865 -0.69969 -0.65443 -0.64119 -0.59622 -0.57274 -0.55541 -0.52906 -0.49447 -0.47637 -0.46205 -0.44986 -0.44579 -0.42951 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81571 -18.81245 -18.77693 -18.74905 -14.05296 -10.05205 -10.04766 -9.97856 -9.96875 -9.95557 -9.93485 -9.92998 -9.92184 -9.91760 -9.91571 -9.91429 -1.04526 -1.04143 -0.96558 -0.95689 -0.88205 -0.80268 -0.74292 -0.71865 -0.69969 -0.65443 -0.64119 -0.59622 -0.57274 -0.55541 -0.52906 -0.49447 -0.47637 -0.46205 -0.44986 -0.44579 -0.42951 -0.42124 -0.41411 -0.40847 -0.40176 -0.39371 -0.38301 -0.37353 -0.37212 -0.35008 -0.34383 -0.34165 -0.33479 -0.32075 -0.30629 -0.29809 -0.28766 -0.24877 -0.24324 -0.24015 -0.22400 -0.21249 -0.05420 -0.05201 -0.04699 -0.00133 0.03339 0.04553 0.07041 0.07612 0.08070 0.08550 0.10133 0.10370 0.12135 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2.401781 4.694580 8.758270 8.511076 4.199035 3.843727 5.677636 2.465077 1.409943 6.443777 3.724891 2.826729 0.000000 4.222574 6.338394 9.364019 8.897811 4.938585 3.853040 6.292115 2.456176 2.805409 7.121391 5.139738 1.411362 2.449737 0.000000 3.698458 5.974334 9.645683 9.315858 5.089913 4.352989 6.548468 2.838880 2.429683 7.348952 4.901248 2.446706 1.409816 1.416491 0.000000 5.892934 4.444227 1.400381 1.251585 3.839422 4.647133 2.529308 6.056371 6.524219 1.513936 4.556192 7.162179 7.913970 8.450433 8.777135 0.000000 3.608534 4.261959 5.271678 4.920432 2.127821 1.112429 2.814352 2.164725 3.220674 3.240221 3.205516 2.907889 4.450653 4.221077 4.845627 4.396901 0.000000 3.762428 4.378523 6.014688 4.959173 2.109043 1.108609 2.723002 2.160350 3.305911 3.858761 3.312148 2.813638 4.521181 4.165603 4.858506 4.831893 1.781805 0.000000 4.490350 3.815178 4.055646 2.671415 2.105955 2.560576 1.103595 4.019905 4.744430 2.188954 3.326755 5.016929 6.135834 6.347919 6.820010 2.716699 2.776778 2.335257 0.000000 3.984476 2.544057 4.081972 2.956013 2.112539 3.358417 1.102287 4.522527 4.730010 2.175495 2.610270 5.782563 6.080014 6.935894 7.059349 2.837219 3.840251 3.453224 1.782444 0.000000 4.522465 3.788052 2.666627 3.140161 2.722470 3.213334 2.204192 4.451704 4.943558 1.107400 3.471410 5.508726 6.270486 6.725658 7.049055 2.134087 2.692692 3.773320 2.617175 3.101700 0.000000 4.215137 2.665852 2.614170 3.202709 2.829121 3.973085 2.185390 5.047796 5.106227 1.104608 2.962305 6.339597 6.403547 7.430833 7.455173 2.147310 3.886326 4.582431 3.098049 2.472773 1.772900 0.000000 4.637751 6.217738 8.126087 7.450373 4.200910 2.765441 5.226458 2.172964 3.419851 6.048872 4.972755 1.097013 3.923740 2.177200 3.441284 7.156009 2.891289 2.712396 4.962747 6.030681 5.583721 6.647258 0.000000 2.586192 4.747677 9.197421 9.059826 4.778374 4.696041 6.221763 3.441895 2.162861 6.924745 4.007406 3.920005 1.093745 3.453952 2.195275 8.412660 5.318659 5.419652 6.810847 6.495258 6.833344 6.719904 5.016976 0.000000 5.317132 7.421246 10.231059 9.726602 5.925578 4.731329 7.221740 3.445486 3.900046 8.044350 6.212443 2.176029 3.441681 1.094642 2.182643 9.321936 4.997205 4.909413 7.174399 7.898715 7.589108 8.416594 2.505958 4.363954 0.000000 4.571055 6.863651 10.686025 10.399180 6.149154 5.447876 7.616225 3.933811 3.422839 8.400312 5.860048 3.440408 2.170864 2.183086 1.094932 9.843956 5.919247 5.934579 7.907237 8.091004 8.093954 8.454790 4.347996 2.531203 2.517727 0.000000 7.649866 6.072785 0.996054 2.399388 5.744770 6.496718 4.491206 7.883100 8.330660 3.272962 6.344810 8.943060 9.690555 10.225041 10.557907 1.968962 6.078710 6.706869 4.630422 4.706871 3.570835 3.539455 8.881927 10.145930 11.067778 11.609982 0.000000 1.3637720 0.2347263 0.2117591 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= 177 177 177 178 178 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 36415 LenC2= 6211 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -780.115547420965 -779.963619143340 0.151928277625 -780.352536937656 -0.388917794316 -780.406040346806 -0.053503409150 -780.453992186099 -0.047951839293 -780.462823561765 -0.008831375665 -780.463145779154 -0.000322217390 -780.463176930078 -0.000031150923 -780.463181585135 -0.000004655058 -780.463020104625 0.000161480510 -780.463019891675 0.000000212950 -780.463020398319 -0.000000506644 -780.463020523991 -0.000000125671 -780.463020549548 -0.000000025557 -780.463020550718 -0.000000001170 -780.463020550789 -0.000000000071 -780.463020550792 -0.000000000004 -780.463020551 17 7.775106679973e+02 -3.930412793692e+03 1.319423032476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15571182e-01 1.72268166e+00 2.78842867e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002207722 -0.003633549 0.002307000 -0.045875772 -0.047854513 0.001775078 -0.011324955 -0.008952673 0.027243044 -0.014243243 0.032015005 -0.060684952 0.004299762 0.002949423 0.005707197 -0.010888061 0.002454389 -0.007095459 0.003037078 -0.005915756 -0.010908119 -0.000394257 0.000089045 -0.001306314 0.006896747 -0.000927092 0.001246613 0.011786522 -0.011618367 0.004439143 0.018757669 0.039553131 -0.009384036 -0.002475446 0.004183985 -0.000957231 -0.000255431 -0.001018697 -0.000016599 0.008812387 0.008428984 0.000281285 0.012245309 -0.001650998 0.002249881 0.008972650 -0.021472090 0.043215672 -0.000428135 -0.001326050 -0.002616997 0.000062011 -0.002078513 0.006275914 0.003274159 -0.004625968 0.004750429 0.003239282 0.006881027 0.005756198 -0.002359280 0.001764347 -0.003825835 -0.001893867 0.007659641 -0.004927628 -0.001717829 0.004257469 -0.001071657 -0.000671619 -0.002706859 0.000373936 0.002768653 0.003099116 -0.000075620 0.003028259 -0.000494433 0.000546012 0.003139683 0.000939997 -0.003296954 0.060684952 0.014123822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.474248021158 -780.474637757499 -0.000389736341 -780.474640101786 -0.000002344287 -780.474640217492 -0.000000115706 -780.474523377878 0.000116839613 -780.474523244075 0.000000133803 -780.474523579152 -0.000000335076 -780.474523788678 -0.000000209526 -780.474523811925 -0.000000023248 -780.474523812478 -0.000000000553 -780.474523812616 -0.000000000138 -780.474523812608 0.000000000008 -780.474523812600 0.000000000008 -780.474523813 13 7.768917541879e+02 -3.908733761961e+03 1.308975297013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820339 -18.818154 -18.778861 -18.750197 -14.056621 -10.054889 -10.050900 -9.983675 -9.971350 -9.954013 -9.940586 -9.930226 -9.927417 -9.923808 -9.921586 -9.920888 -1.027432 -1.023523 -0.948285 -0.947500 -0.883566 -0.799256 -0.740766 -0.717270 -0.697536 -0.655374 -0.643669 -0.591534 -0.571512 -0.552207 -0.527917 -0.495768 -0.475409 -0.459389 -0.448802 -0.444316 -0.430349 -0.420898 -0.415031 -0.408447 -0.395942 -0.391434 -0.381401 -0.373700 -0.370863 -0.346860 -0.344801 -0.342170 -0.336601 -0.324631 -0.305849 -0.294480 -0.286720 -0.246832 -0.243104 -0.236762 -0.224907 -0.215329 -0.062362 -0.058069 -0.052666 -0.008818 0.030717 0.038351 0.069164 0.071508 0.073815 0.080872 0.098844 0.108399 0.120576 0.124912 0.132599 0.136675 0.138455 0.146148 0.162236 0.169566 0.175966 0.186414 0.196206 0.206574 0.210357 0.217105 0.218310 0.233604 0.243471 0.256532 0.265879 0.269616 0.278664 0.285355 0.303710 0.309550 0.316493 0.319710 0.338936 0.346694 0.352996 0.353416 0.359885 0.369276 0.373191 0.377747 0.387736 0.393997 0.401074 0.407499 0.409082 0.416773 0.423972 0.455375 0.467314 0.472670 0.482454 0.503988 0.512876 0.530958 0.545699 0.590094 0.596510 0.603826 0.609470 0.626155 0.650239 0.660435 0.682605 0.689969 0.701073 0.710546 0.741233 0.754115 0.768837 0.803243 0.816235 0.833556 0.849682 0.858176 0.876458 0.884940 0.897425 0.905802 0.931791 0.934806 0.964744 0.976537 1.004805 1.023070 1.040175 1.067830 1.102313 1.108640 1.118426 1.154906 1.185064 1.197986 1.221310 1.268369 1.284840 1.418904 1.457546 1.483252 1.553873 1.663021 1.666893 1.745907 22.285966 22.343779 22.398836 22.504057 22.529193 22.561150 22.587088 22.633883 22.654032 22.661949 22.763285 31.466064 41.440846 41.509199 41.512214 41.560967 29.116113 29.114821 29.117230 29.117162 22.046775 15.958768 15.958196 15.954925 15.957551 15.958299 15.953795 15.955269 15.955052 15.956103 15.954397 15.956009 2.510322 2.423209 2.685342 2.835450 2.031649 1.589209 1.512499 1.660732 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2.670622 2.749705 2.782851 2.863413 2.945200 2.948689 2.759420 2.857840 2.965426 2.858667 2.811982 2.968209 2.886699 2.727402 2.669166 2.663454 2.865304 2.695251 2.804094 2.722532 2.790528 2.894428 3.149114 2.807934 2.971563 2.991258 3.641846 4.781756 5.119582 5.173475 5.410489 57.406111 57.404526 57.397052 57.406573 57.404587 57.405712 57.400651 57.386619 57.394786 57.390250 57.383447 80.073511 105.854833 105.847015 105.843634 105.841117 7.768917541879D+02 PT1989.800S 2017-11-12T01:01:18.000+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 27 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.234598 -0.206392 -0.411886 -0.210221 -0.187175 -0.446052 -0.357091 0.329270 0.122855 -0.502916 0.183225 -0.354323 -0.355750 -0.249286 -0.208535 0.181965 0.231307 0.243575 0.238945 0.266359 0.260532 0.305029 0.238294 0.270874 0.234458 0.238030 0.379504 0.00000 -10.05489 -10.05090 -9.98368 -9.97135 -9.95401 -9.94059 -9.93023 -9.92742 -9.92381 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85929 0.95138 0.89511 0.99776 1.16946 1.26559 0.16966 0.35264 0.45781 1.13252 0.85917 0.97472 0.85621 1.18042 1.12359 1.07839 0.34775 0.29395 0.39654 1.13238 0.85936 0.95571 0.88900 1.02486 1.25533 1.16226 0.23451 0.49978 0.39551 1.13255 0.85916 0.97783 0.85540 1.26487 1.02071 1.08773 0.41302 0.35658 0.26934 1.15914 0.83121 0.81647 0.67443 0.96236 0.94202 1.18799 0.15315 0.03594 0.41660 1.17428 0.81418 0.73044 0.66608 0.86205 0.82504 0.96374 0.08700 0.10648 0.21775 1.17431 0.81425 0.73485 0.64022 0.75291 0.98218 0.90244 0.02336 0.19893 0.11737 1.17429 0.81400 0.74875 0.38648 0.89568 0.90911 0.81645 -0.10542 -0.18572 0.21960 1.17442 0.81383 0.76901 0.36759 0.87025 0.83737 0.83507 -0.03317 0.04071 0.19985 1.17421 0.81420 0.72845 0.63109 0.84445 0.95048 0.90387 0.07882 0.24382 0.12287 1.17446 0.81434 0.79340 0.15472 0.80535 0.87432 0.80160 0.10810 0.10980 0.16126 1.17438 0.81408 0.75087 0.55472 0.91512 0.92689 0.77460 0.02613 0.16822 0.24282 1.17435 0.81408 0.75204 0.54293 0.89716 0.94880 0.78004 0.05154 0.14694 0.23706 1.17440 0.81418 0.75354 0.52614 0.91949 0.92085 0.76951 0.06657 0.06730 0.23493 1.17442 0.81417 0.75648 0.53025 0.93807 0.90600 0.75816 0.13558 -0.03812 0.23514 1.17471 0.81399 0.81228 0.23461 0.88691 0.72576 0.80082 0.11515 0.17818 0.06449 0.51112 0.24967 0.51192 0.24320 0.51248 0.25763 0.50897 0.21615 0.50549 0.23873 0.50158 0.18954 0.51507 0.25234 0.50997 0.22421 0.51525 0.25174 0.51490 0.24841 0.47231 0.14744 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.251057 -0.243254 -0.408707 -0.237180 -0.179302 -0.447050 -0.340828 0.326771 0.125062 -0.492265 0.202656 -0.347802 -0.344960 -0.246904 -0.210152 0.193085 0.239211 0.244873 0.229895 0.274874 0.255784 0.308875 0.232593 0.265818 0.233016 0.236694 0.380253 0.00000 5.90841004e-01 1.90928877e+00 3.03762527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5018 4.8529 0.7721 5.1383 -77.8481 -97.9908 -97.3144 -0.3353 -5.9527 1.0326 13.2030 -6.9397 -6.2633 -0.3353 -5.9527 1.0326 2.6387 26.0958 -10.3173 23.3171 -2.4086 50.6704 5.5831 -9.1015 -1.8973 -16.1962 -4170.9937 -873.6580 -278.4246 -40.9015 -216.0075 -12.3159 15.8445 34.0911 25.5407 -961.0410 -1037.4397 -183.4295 63.4582 -8.1732 -7.0716 0 -780.4745238 3.965E-9 1.756E-5 9.8161099,-5.1594823,-4.6566277,-0.2493101,-4.4257118,0.7677212 C01 [X(C11H11N1O4)] 0.590841 1.9092888 0.3037625 @ -0.000045538 -0.000021765 -0.000036720 -0.000009796 0.000006489 0.000006142 0.000019213 -0.000000534 -0.000039006 0.000002990 -0.000000902 -0.000010071 0.000012014 0.000002122 0.000024768 -0.000010217 -0.000012549 -0.000009711 -0.000009582 0.000010326 -0.000019800 -0.000016873 -0.000009689 -0.000002236 0.000039391 0.000047576 0.000010698 0.000016157 -0.000008340 0.000041067 0.000048301 -0.000021289 0.000020945 0.000001518 0.000007293 0.000000353 -0.000007765 -0.000006657 0.000003385 -0.000003644 0.000003200 -0.000006805 0.000003523 0.000004331 -0.000007417 -0.000046621 -0.000008191 0.000059642 -0.000004185 0.000007397 -0.000009345 0.000002138 -0.000002107 -0.000008288 0.000004344 -0.000015114 0.000004245 -0.000009813 -0.000003014 0.000006012 0.000001500 0.000008484 -0.000009387 0.000012491 -0.000003439 -0.000010049 -0.000002148 0.000002698 -0.000006636 0.000001225 0.000004157 0.000000180 -0.000000800 0.000005040 -0.000009548 0.000001273 0.000007011 -0.000005258 0.000000905 -0.000002534 0.000012840 210.1219999999999 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000209629 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6440.inp" -scrdir="/scratch/" chk=000209629-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 000209629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000033 0.132447 0.033040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.409181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.3922218112 182 428 182 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296946 0.000000 6.725302 5.221329 0.000000 6.542064 5.091368 2.322389 0.000000 2.399651 2.331686 4.910709 4.320929 0.000000 2.918062 3.706547 5.691835 5.048082 1.481076 0.000000 3.742535 2.770655 3.768247 2.864987 1.480597 2.522804 0.000000 2.471930 4.149549 7.024208 6.523985 2.488675 1.514401 3.849655 0.000000 1.418437 3.593261 7.415972 7.102158 2.793838 2.533291 4.274085 1.409860 0.000000 4.429859 3.206358 2.404600 2.474501 2.508300 3.421011 1.544760 4.714079 5.071229 0.000000 1.425378 1.251157 5.456984 5.173272 1.382629 2.554194 2.437111 2.900065 2.475388 3.152137 0.000000 3.742561 5.559881 8.118390 7.559072 3.813451 2.557107 5.058727 1.414019 2.424922 5.904480 4.311938 0.000000 2.401780 4.694580 8.758270 8.511076 4.199035 3.843727 5.677635 2.465077 1.409943 6.443777 3.724891 2.826729 0.000000 4.222574 6.338394 9.364019 8.897811 4.938585 3.853040 6.292115 2.456176 2.805409 7.121392 5.139738 1.411362 2.449737 0.000000 3.698458 5.974333 9.645682 9.315858 5.089913 4.352989 6.548468 2.838880 2.429683 7.348952 4.901248 2.446706 1.409817 1.416491 0.000000 5.892933 4.444227 1.400381 1.251585 3.839422 4.647133 2.529308 6.056371 6.524219 1.513936 4.556192 7.162180 7.913970 8.450434 8.777135 0.000000 3.608534 4.261960 5.271677 4.920431 2.127821 1.112429 2.814351 2.164726 3.220674 3.240221 3.205516 2.907889 4.450654 4.221078 4.845628 4.396901 0.000000 3.762427 4.378522 6.014688 4.959173 2.109043 1.108609 2.723002 2.160350 3.305911 3.858761 3.312147 2.813639 4.521180 4.165604 4.858505 4.831893 1.781805 0.000000 4.490350 3.815178 4.055645 2.671415 2.105955 2.560576 1.103595 4.019906 4.744430 2.188954 3.326755 5.016930 6.135834 6.347920 6.820010 2.716699 2.776778 2.335257 0.000000 3.984476 2.544056 4.081971 2.956013 2.112539 3.358417 1.102287 4.522527 4.730009 2.175495 2.610270 5.782563 6.080013 6.935895 7.059349 2.837219 3.840250 3.453224 1.782444 0.000000 4.522465 3.788052 2.666627 3.140161 2.722469 3.213335 2.204192 4.451705 4.943557 1.107400 3.471410 5.508726 6.270486 6.725658 7.049055 2.134088 2.692692 3.773321 2.617175 3.101700 0.000000 4.215137 2.665853 2.614169 3.202709 2.829121 3.973085 2.185390 5.047796 5.106226 1.104608 2.962305 6.339598 6.403547 7.430833 7.455173 2.147310 3.886326 4.582431 3.098049 2.472772 1.772900 0.000000 4.637750 6.217737 8.126086 7.450372 4.200909 2.765440 5.226457 2.172963 3.419850 6.048872 4.972754 1.097013 3.923740 2.177201 3.441285 7.156009 2.891289 2.712395 4.962746 6.030680 5.583720 6.647258 0.000000 2.586192 4.747676 9.197421 9.059826 4.778374 4.696041 6.221763 3.441895 2.162861 6.924745 4.007406 3.920005 1.093745 3.453952 2.195275 8.412660 5.318659 5.419652 6.810847 6.495258 6.833344 6.719905 5.016976 0.000000 5.317131 7.421246 10.231059 9.726602 5.925578 4.731329 7.221740 3.445486 3.900046 8.044350 6.212443 2.176028 3.441682 1.094642 2.182643 9.321936 4.997206 4.909413 7.174400 7.898715 7.589108 8.416594 2.505958 4.363954 0.000000 4.571055 6.863651 10.686024 10.399179 6.149153 5.447875 7.616224 3.933810 3.422839 8.400312 5.860047 3.440407 2.170864 2.183085 1.094932 9.843955 5.919247 5.934578 7.907236 8.091004 8.093954 8.454789 4.347996 2.531203 2.517726 0.000000 7.649865 6.072785 0.996053 2.399388 5.744769 6.496717 4.491206 7.883101 8.330659 3.272961 6.344809 8.943060 9.690554 10.225041 10.557907 1.968962 6.078709 6.706869 4.630422 4.706871 3.570835 3.539454 8.881926 10.145930 11.067778 11.609981 0.000000 C11H11NO4 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 0 210.1219999999999 AuxInfo=1/0/N:14,15,12,13,10,7,6,8,9,16,11,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27OO1OO1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s8;s7;s1s2s5;s8;s9;s12;s13s14;s3s4s10;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3637722 0.2347263 0.2117591 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= 7021 NPrTT= 36415 LenC2= 6211 LenP2D= 20895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -780.124720931565 -779.876568768513 0.248152163052 -780.341127133303 -0.464558364790 -780.423854531928 -0.082727398625 -780.461433545764 -0.037579013836 -780.474112624248 -0.012679078484 -780.474471905073 -0.000359280826 -780.474533015591 -0.000061110518 -780.474545160952 -0.000012145361 -780.474516051335 0.000029109617 -780.474514746152 0.000001305183 -780.474516524176 -0.000001778023 -780.474516497512 0.000000026664 -780.474516546174 -0.000000048663 -780.474516548313 -0.000000002139 -780.474516548336 -0.000000000023 -780.474516548353 -0.000000000017 -780.474516548 17 7.768917419189e+02 -3.908733803822e+03 1.308975323543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 2.76D+02 6.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 7.91D+01 3.01D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 4.75D-01 9.00D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 2.09D-04 1.38D-03. 58 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 3.95D-08 1.97D-05. 11 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 6.16D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.44D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.803 7.090 131.303 -8.375 5.776 80.373 296.534 17.889 283.778 -22.842 22.241 146.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.300S 2017-11-12T01:07:01.000+01:00 -18.82034 -18.81815 -18.77886 -18.75020 -14.05661 -10.05489 -10.05090 -9.98368 -9.97135 -9.95401 -9.94059 -9.93023 -9.92742 -9.92381 -9.92159 -9.92089 -1.02743 -1.02352 -0.94828 -0.94750 -0.88356 -0.79926 -0.74076 -0.71727 -0.69754 -0.65537 -0.64367 -0.59153 -0.57151 -0.55221 -0.52792 -0.49577 -0.47541 -0.45939 -0.44880 -0.44432 -0.43035 -0.42090 -0.41503 -0.40845 -0.39594 -0.39143 -0.38140 -0.37370 -0.37086 -0.34686 -0.34480 -0.34217 -0.33660 -0.32463 -0.30585 -0.29448 -0.28672 -0.24683 -0.24310 -0.23676 -0.22491 -0.21533 -0.06236 -0.05807 -0.05267 -0.00881 0.03072 0.03835 0.06916 0.07151 0.07382 0.08087 0.09884 0.10840 0.12058 0.12491 0.13260 0.13668 0.13845 0.14615 0.16223 0.16958 0.17597 0.18641 0.19621 0.20657 0.21037 0.21709 0.21831 0.23362 0.24348 0.25653 0.26588 0.26962 0.27864 0.28537 0.30371 0.30955 0.31653 0.31972 0.33895 0.34670 0.35302 0.35341 0.35989 0.36929 0.37318 0.37775 0.38774 0.39399 0.40107 0.40749 0.40906 0.41677 0.42396 0.45536 0.46731 0.47267 0.48245 0.50399 0.51287 0.53095 0.54570 0.59008 0.59649 0.60383 0.60947 0.62616 0.65024 0.66044 0.68261 0.68997 0.70106 0.71054 0.74124 0.75413 0.76881 0.80324 0.81624 0.83357 0.84970 0.85821 0.87646 0.88495 0.89743 0.90580 0.93178 0.93481 0.96474 0.97654 1.00481 1.02308 1.04018 1.06783 1.10232 1.10865 1.11842 1.15491 1.18507 1.19798 1.22132 1.26837 1.28483 1.41891 1.45754 1.48326 1.55388 1.66302 1.66690 1.74591 22.28597 22.34378 22.39884 22.50406 22.52919 22.56115 22.58709 22.63388 22.65403 22.66195 22.76328 31.46607 41.44085 41.50920 41.51221 41.56096 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.251043 -0.243251 -0.408718 -0.237186 -0.179202 -0.447164 -0.340878 0.326924 0.124958 -0.492255 0.202720 -0.347824 -0.344997 -0.246921 -0.210124 0.193112 0.239195 0.244870 0.229872 0.274896 0.255785 0.308860 0.232587 0.265831 0.233024 0.236681 0.380248 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 O O O O N C C C C C C C C C C C -0.251043 -0.243251 -0.028470 -0.237186 -0.179202 0.036900 0.163890 0.326924 0.124958 0.072390 0.202720 -0.115236 -0.079166 -0.013897 0.026557 0.193112 0.00000 -5.84672851e-01 -1.87691721e+00 4.71248841e-01 1.89802663e+02 7.08998540e+00 1.31303184e+02 -8.37546834e+00 5.77647067e+00 8.03726865e+01 -28.8914 -10.7139 -6.0300 -0.0010 -0.0008 0.0001 7.8315 22.5426 31.0988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.0444 22.4548 31.0315 69.3391 75.0808 106.4546 172.6918 181.4088 250.4547 265.5624 289.4490 336.2957 422.0280 434.9758 450.6635 456.4546 505.8975 523.9615 561.9430 579.9582 597.1667 640.6703 675.6254 690.7722 707.9509 717.3301 762.2632 778.0641 812.2933 863.0477 876.6167 884.2768 942.9142 983.6435 995.0749 1008.7709 1025.8963 1030.3383 1058.2304 1087.5947 1103.7679 1149.7144 1168.4103 1178.0987 1210.1726 1221.6304 1232.8117 1247.1351 1250.3090 1281.5741 1324.0127 1335.0460 1383.9198 1390.4660 1419.2284 1441.6502 1446.8176 1457.4442 1478.8636 1493.4302 1602.0024 1624.7780 1661.3786 1672.8703 2925.0522 2984.0595 3001.8388 3032.7854 3063.4671 3101.7829 3123.0677 3144.1651 3163.2157 3178.2175 3511.2198 3.4685 11.6134 5.7316 4.2610 2.6121 6.4789 6.4979 3.8009 4.5612 4.0305 5.6247 4.0716 7.0192 3.1571 4.2609 7.1162 1.8114 3.6337 5.5240 5.2768 7.0427 1.3353 8.7941 7.3330 3.3765 4.9007 1.2963 1.4804 4.5575 1.3700 5.6203 4.4406 1.3768 1.3178 3.6191 1.8680 2.8264 2.2309 2.8028 2.4952 2.0728 1.8007 1.1604 2.1940 2.1261 1.1215 2.2243 1.5060 1.7579 1.4976 1.7794 1.5835 1.7274 5.3017 1.8627 1.1078 2.3443 1.1128 1.7255 1.4982 6.9474 7.3670 8.1824 9.7137 1.0657 1.0949 1.0633 1.0605 1.0968 1.1054 1.0888 1.0888 1.0948 1.0992 1.0640 0.0015 0.0035 0.0033 0.0121 0.0087 0.0433 0.1142 0.0737 0.1686 0.1675 0.2776 0.2713 0.7366 0.3519 0.5099 0.8736 0.2731 0.5878 1.0278 1.0457 1.4797 0.3229 2.3651 2.0616 0.9971 1.4858 0.4438 0.5280 1.7717 0.6012 2.5446 2.0458 0.7212 0.7512 2.1114 1.1200 1.7526 1.3954 1.8492 1.7389 1.4878 1.4024 0.9334 1.7942 1.8345 0.9861 1.9918 1.3801 1.6191 1.4492 1.8379 1.6629 1.9493 6.0392 2.2105 1.3565 2.8913 1.3927 2.2235 1.9687 10.5050 11.4586 13.3066 16.0162 5.3723 5.7441 5.6450 5.7470 6.0644 6.2662 6.2567 6.3418 6.4544 6.5416 7.7285 0.9256 1.9266 1.3734 0.7634 0.5160 3.1276 2.4813 3.1490 1.2141 0.6228 2.8129 8.1168 3.0210 10.2589 22.8505 35.4291 29.9196 0.5766 2.2580 30.0903 1.8742 125.6658 23.0900 4.9695 5.4478 3.8581 92.4353 15.4031 24.1874 1.5711 7.4373 13.5352 2.7134 0.1160 69.2676 31.4745 128.7725 23.5896 135.3114 162.2269 15.7911 24.3778 45.1450 234.9807 92.6958 4.0606 39.0106 1.8708 6.5205 16.2878 19.6131 56.3817 94.4571 2.9572 51.3868 13.5190 63.4753 64.5915 79.0330 6.4451 27.0948 27.9437 218.9563 376.8138 43.6163 21.0788 8.6223 16.0033 2.0189 7.4796 6.5705 9.1501 18.4207 9.0952 23.2282 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 0.11 -0.02 0.01 -0.01 0.03 -0.03 -0.07 -0.01 0.01 -0.08 -0.01 0.00 0.05 0.04 0.01 0.31 -0.02 0.00 0.00 0.01 0.00 0.10 -0.01 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 0.05 0.01 0.00 0.02 -0.02 0.00 -0.11 -0.01 0.00 -0.13 -0.03 0.00 -0.19 0.01 -0.01 -0.06 0.00 0.25 0.49 0.14 -0.21 0.49 -0.03 0.01 -0.01 -0.05 0.01 0.00 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