Gaussian 09 GINC-KIMIK2020 CBGUSER 000224104 EM64L-G09RevD.01 2-Dec-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27945.inp" -scrdir="/scratch/" chk=000224104.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 000224104 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 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 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 16 7 10 16 24 4 5 9 6 11 7 8 7 12 10 17 13 18 13 14 19 15 20 21 15 22 23 25 26 27 1.2035 1.4125 1.4813 1.0206 1.4736 1.4286 1.3848 1.4317 1.3839 1.5162 1.3726 1.4998 1.3806 1.4284 1.0884 1.4039 1.0888 1.4102 1.4111 1.0862 1.4113 1.0905 1.0875 1.3921 1.0906 1.0884 1.1057 1.1026 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 16 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 5 5 10 3 3 13 2 2 8 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 2 2 2 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 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 16 16 16 16 24 24 5 9 9 6 11 11 7 8 8 7 12 12 5 6 6 10 17 17 13 18 18 8 13 13 14 19 19 15 20 20 10 21 21 15 22 22 14 23 23 25 26 27 26 27 27 119.1768 115.1165 112.6779 108.6413 131.4847 119.8739 108.5598 131.0658 120.3744 108.918 122.1719 128.9101 109.3073 121.1351 129.5576 127.1897 128.2366 104.5733 117.8673 120.7643 121.3651 118.9999 121.0588 119.941 121.2349 118.4903 120.0891 118.2182 121.4002 120.3816 118.2941 120.9246 120.7813 120.9931 118.8836 120.1178 121.348 118.8859 119.7661 120.6303 119.2648 120.105 109.9596 113.7664 109.2232 108.1848 106.958 108.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 16 16 24 24 10 10 10 24 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 7 7 5 5 17 17 3 3 18 18 2 2 8 8 4 4 19 19 6 6 20 20 11 11 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 10 10 10 10 16 16 16 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 13 8 13 25 26 27 25 26 27 6 11 6 11 7 8 7 8 13 18 13 18 7 12 7 12 14 19 14 19 1 6 1 6 10 17 10 17 1 5 1 5 15 20 15 20 2 13 2 13 10 21 10 21 9 21 9 21 15 22 15 22 14 23 14 23 12 23 12 23 -23.9726 160.9756 -162.5141 22.4341 64.0212 -57.4935 -178.8967 -156.4983 81.987 -39.4162 0.0702 -179.89 -179.9382 0.1016 -0.148 179.926 179.8593 -0.0668 179.7635 -0.0432 -0.2456 179.9476 0.037 -179.9488 -179.9978 0.0165 179.9466 -0.004 -0.0097 -179.9603 -179.6456 0.1649 0.274 -179.9155 -0.0714 -179.419 -179.9815 0.671 179.6861 -0.1217 -0.3297 179.8625 -0.0177 179.9692 179.9997 -0.0134 -174.4509 0.5226 4.8924 179.8659 0.7048 179.8483 -179.4863 -0.3428 174.2578 -4.8752 -0.8524 -179.9854 0.0053 -179.9789 179.9564 -0.0279 0.0132 179.9881 -179.9737 0.0011 -0.0071 -179.9818 179.977 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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= 6387 LenP2D= 21784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.12D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00576 0.00875 0.01387 0.01471 0.01623 0.01685 0.01733 0.01791 0.01928 0.01969 0.01999 0.02022 0.02068 0.02077 0.02104 0.02131 0.02176 0.02181 0.02201 0.02233 0.04486 0.06978 0.07217 0.15716 0.15763 0.15995 0.15999 0.16000 0.16000 0.16001 0.16015 0.16035 0.16250 0.16300 0.21998 0.22248 0.22407 0.22652 0.23656 0.24287 0.24568 0.24953 0.24993 0.25006 0.25233 0.29450 0.31441 0.32997 0.33376 0.33404 0.34690 0.34752 0.34802 0.34948 0.34995 0.35036 0.35173 0.35254 0.35471 0.36275 0.38942 0.40087 0.41243 0.41717 0.43060 0.43635 0.44088 0.44732 0.45844 0.47182 0.47298 0.48964 0.53721 0.92342 RFO step: Lambda=-4.70759377D-07. 1 2 3 0.00136358 0.00000234 0.00000000 0.00002555 0.00002548 0.00002548 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38621 2.63163 2.76204 1.92416 2.80377 2.69372 2.66124 2.70383 2.65870 2.85223 2.64242 2.84240 2.65013 2.70774 2.06739 2.66853 2.07073 2.70680 2.68631 2.07039 2.68310 2.06970 2.07423 2.67635 2.07153 2.06959 2.09517 2.09506 2.08288 2.16149 2.05589 2.06577 1.89601 2.31192 2.07525 1.89384 2.30028 2.08907 1.89986 2.14398 2.23934 1.89961 2.12668 2.25690 2.22048 2.22725 1.83545 2.06748 2.09056 2.12514 2.08229 2.11752 2.08338 2.11792 2.09251 2.07276 2.07032 2.11788 2.09498 2.06619 2.09778 2.11922 2.12461 2.08448 2.07410 2.11809 2.08246 2.08263 2.09603 2.09667 2.09049 1.95275 1.95305 1.90577 1.88305 1.88347 1.88321 0.00531 -3.13600 3.13802 -0.00330 1.05019 -1.06548 3.13402 -2.08247 2.08505 0.00136 -0.00056 3.14090 3.14133 -0.00039 0.00041 -3.14134 -3.14143 0.00000 3.14131 -0.00033 0.00004 3.14158 0.00049 -3.14152 -3.14100 0.00018 -3.14159 0.00009 -0.00013 3.14154 3.14121 -0.00012 -0.00021 -3.14154 -0.00001 3.14105 3.14139 -0.00073 -3.14156 -0.00023 0.00048 -3.14138 -0.00008 -3.14134 3.14101 -0.00025 -3.14134 -0.00002 0.00080 -3.14107 -0.00007 -3.14154 3.14157 0.00010 3.14139 -0.00033 0.00007 3.14154 -0.00001 -3.14158 3.14150 -0.00006 -0.00006 3.14158 3.14119 -0.00036 0.00011 -3.14153 -3.14151 0.00004 0.00045 -0.00007 -0.00009 -0.00007 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00003 -0.00010 0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00006 0.00007 0.00000 -0.00001 0.00001 0.00008 -0.00008 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 0.00006 0.00008 0.00004 0.00006 -0.00014 0.00016 -0.00018 0.00014 -0.00039 0.00022 -0.00010 0.00012 -0.00014 -0.00001 -0.00012 -0.00001 0.00016 -0.00012 0.00002 -0.00011 -0.00002 0.00003 0.00018 0.00000 0.00000 -0.00004 0.00002 -0.00004 -0.00025 -0.00030 0.00004 -0.00003 0.00009 -0.00005 -0.00002 0.00009 -0.00007 0.00000 0.00009 -0.00009 -0.00006 0.00014 -0.00008 0.00001 -0.00013 0.00012 -0.00002 -0.00021 0.00023 -0.00007 0.00012 -0.00005 0.00023 -0.00013 -0.00010 0.00000 0.00002 -0.00002 -0.00008 -0.00005 0.00013 0.00015 -0.00003 -0.00012 0.00003 0.00002 -0.00005 -0.00001 0.00008 -0.00006 -0.00011 -0.00004 -0.00002 0.00001 -0.00001 0.00018 -0.00213 -0.00192 0.00315 0.00336 0.00405 0.00414 0.00396 -0.00127 -0.00117 -0.00136 0.00007 0.00004 0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00006 0.00002 0.00004 0.00000 -0.00009 -0.00004 -0.00006 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00017 -0.00003 0.00013 -0.00008 0.00000 0.00020 0.00005 0.00026 -0.00013 0.00007 -0.00019 0.00002 0.00001 -0.00002 0.00007 0.00004 0.00010 -0.00011 -0.00011 -0.00031 -0.00016 -0.00025 -0.00011 -0.00021 -0.00001 0.00009 0.00019 0.00029 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00016 -0.00031 -0.00017 0.00002 0.00009 -0.00006 0.00017 -0.00009 -0.00024 -0.00006 -0.00027 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00008 0.00000 -0.00001 -0.00008 -0.00002 0.00010 -0.00012 0.00028 -0.00017 -0.00006 0.00008 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00005 -0.00005 0.00010 -0.00006 -0.00010 0.00016 -0.00002 -0.00030 0.00032 0.00004 -0.00014 0.00010 0.00018 -0.00025 0.00006 -0.00003 -0.00008 0.00012 0.00001 -0.00022 0.00020 -0.00005 0.00017 -0.00011 0.00004 0.00011 -0.00016 0.00001 0.00017 -0.00017 -0.00013 -0.00021 0.00012 0.00014 0.00015 -0.00005 -0.00028 -0.00084 -0.00121 -0.00178 0.00042 0.00048 0.00060 0.00135 0.00141 0.00153 0.00049 0.00017 0.00009 -0.00022 -0.00040 -0.00022 -0.00007 0.00011 0.00016 0.00002 -0.00027 -0.00041 -0.00038 -0.00027 -0.00010 0.00000 0.00029 0.00013 -0.00005 -0.00021 0.00035 0.00017 0.00016 -0.00002 -0.00001 0.00020 0.00020 0.00042 -0.00005 0.00013 -0.00017 0.00001 0.00005 -0.00007 0.00019 0.00006 -0.00049 0.00007 -0.00071 -0.00015 0.00034 0.00002 0.00048 0.00016 0.00031 0.00063 -0.00024 0.00008 0.00004 -0.00005 0.00020 0.00011 -0.00007 -0.00005 0.00006 0.00008 0.00002 0.00000 0.00010 0.00009 0.00076 -0.00010 -0.00022 -0.00013 0.00009 -0.00005 0.00010 -0.00002 0.00005 -0.00062 0.00016 -0.00037 0.00008 -0.00020 -0.00004 -0.00013 -0.00003 0.00014 -0.00010 -0.00001 -0.00016 -0.00002 0.00002 0.00011 0.00000 0.00000 -0.00013 0.00000 0.00006 -0.00018 0.00016 0.00005 -0.00009 0.00017 -0.00008 -0.00006 0.00011 -0.00006 -0.00002 0.00009 -0.00007 -0.00012 0.00009 0.00002 -0.00005 -0.00023 0.00028 -0.00004 -0.00051 0.00055 -0.00003 -0.00002 0.00005 0.00041 -0.00038 -0.00004 -0.00004 -0.00006 0.00010 -0.00007 -0.00027 0.00034 0.00010 0.00013 -0.00023 0.00007 0.00013 -0.00021 0.00000 0.00024 -0.00024 -0.00024 -0.00025 0.00010 0.00015 0.00014 0.00013 -0.00241 -0.00277 0.00195 0.00159 0.00446 0.00462 0.00455 0.00008 0.00024 0.00017 0.00056 0.00022 0.00014 -0.00020 -0.00043 -0.00020 -0.00008 0.00015 0.00022 0.00004 -0.00023 -0.00041 -0.00046 -0.00031 -0.00017 -0.00001 0.00033 0.00016 -0.00004 -0.00021 0.00053 0.00015 0.00028 -0.00010 -0.00002 0.00040 0.00026 0.00068 -0.00018 0.00020 -0.00035 0.00003 0.00007 -0.00009 0.00026 0.00010 -0.00039 -0.00003 -0.00082 -0.00046 0.00018 -0.00023 0.00037 -0.00005 0.00030 0.00072 -0.00005 0.00036 0.00005 -0.00005 0.00021 0.00012 -0.00006 -0.00005 0.00009 0.00011 0.00001 -0.00001 0.00010 0.00009 2.38697 2.63153 2.76181 1.92404 2.80386 2.69367 2.66134 2.70382 2.65875 2.85161 2.64257 2.84203 2.65022 2.70754 2.06735 2.66840 2.07070 2.70694 2.68621 2.07038 2.68294 2.06969 2.07425 2.67646 2.07153 2.06959 2.09505 2.09506 2.08294 2.16130 2.05606 2.06582 1.89592 2.31209 2.07517 1.89378 2.30039 2.08901 1.89984 2.14407 2.23927 1.89949 2.12677 2.25692 2.22043 2.22702 1.83574 2.06744 2.09006 2.12569 2.08226 2.11750 2.08343 2.11833 2.09213 2.07272 2.07028 2.11782 2.09508 2.06612 2.09751 2.11955 2.12471 2.08461 2.07387 2.11817 2.08260 2.08242 2.09602 2.09691 2.09025 1.95252 1.95280 1.90587 1.88320 1.88361 1.88334 0.00290 -3.13877 3.13997 -0.00171 1.05465 -1.06086 3.13857 -2.08238 2.08529 0.00154 0.00000 3.14112 3.14147 -0.00059 -0.00002 -3.14154 -3.14151 0.00015 3.14153 -0.00030 -0.00019 3.14117 0.00002 3.14136 -3.14117 0.00017 -3.14126 0.00025 -0.00018 3.14133 -3.14145 0.00003 0.00007 3.14155 -0.00003 3.14145 -3.14154 -0.00005 3.14144 -0.00003 0.00013 -3.14135 -0.00002 -3.14143 3.14126 -0.00015 3.14146 -0.00005 -0.00002 -3.14153 0.00011 3.14141 -3.14125 0.00005 -3.14150 0.00039 0.00001 -3.14128 0.00003 3.14156 -3.14147 0.00006 -0.00012 3.14153 3.14129 -0.00025 0.00012 -3.14153 -3.14141 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000045 0.009768 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.414708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 16 7 10 16 24 4 5 9 6 11 7 8 7 12 10 17 13 18 13 14 19 15 20 21 15 22 23 25 26 27 1.2627 1.3926 1.4616 1.0182 1.4837 1.4255 1.4083 1.4308 1.4069 1.5093 1.3983 1.5041 1.4024 1.4329 1.094 1.4121 1.0958 1.4324 1.4215 1.0956 1.4198 1.0952 1.0976 1.4163 1.0962 1.0952 1.1087 1.1087 1.1022 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 10 10 16 4 4 5 3 3 6 3 3 7 4 4 7 1 1 5 5 5 10 3 3 13 2 2 8 4 4 14 6 6 15 9 9 10 11 11 15 12 12 14 2 2 2 25 25 26 2 2 2 3 3 3 4 4 4 5 5 5 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 16 16 16 16 24 24 5 9 9 6 11 11 7 8 8 7 12 12 5 6 6 10 17 17 13 18 18 8 13 13 14 19 19 15 20 20 10 21 21 15 22 22 14 23 23 25 26 27 26 27 27 123.8441 117.794 118.36 108.6334 132.4633 118.9032 108.5091 131.7962 119.6947 108.8541 122.841 128.3049 108.8396 121.8496 129.3108 127.2244 127.6119 105.1637 118.4577 119.7805 121.7617 119.3065 121.3248 119.3688 121.3478 119.8919 118.7604 118.6206 121.3456 120.0338 118.3839 120.1939 121.4222 121.7312 119.4319 118.8369 121.3578 119.3162 119.326 120.0934 120.1306 119.776 111.8846 111.9014 109.1924 107.8911 107.9149 107.8999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 24 24 10 10 10 24 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 8 8 3 3 7 7 4 4 12 12 4 4 7 7 5 5 17 17 3 3 18 18 2 2 8 8 4 4 19 19 6 6 20 20 11 11 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 10 10 10 10 16 16 16 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 7 7 7 7 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 13 8 13 25 26 27 25 26 27 6 11 6 11 7 8 7 8 13 18 13 18 7 12 7 12 14 19 14 19 1 6 1 6 10 17 10 17 1 5 1 5 15 20 15 20 2 13 2 13 10 21 10 21 9 21 9 21 15 22 15 22 14 23 14 23 12 23 12 0.3044 -179.6796 179.7952 -0.1888 60.1715 -61.0472 179.5663 -119.3166 119.4647 0.0782 -0.0323 179.9605 179.9847 -0.0225 0.0235 -179.9854 -179.9908 0.0003 179.9837 -0.0191 0.0022 179.9993 0.0278 180.0043 -179.966 0.0105 -179.9996 0.005 -0.0075 179.9971 -180.0218 -0.0066 -0.0123 180.0029 -0.0007 179.9688 -180.0115 -0.042 180.0019 -0.0134 0.0277 -179.9876 -0.0048 -179.9856 179.9664 -0.0144 180.0145 -0.0013 0.0457 -179.9701 -0.0042 180.0028 -180.0014 0.0056 -180.0118 -0.0188 0.0038 -180.0032 -0.0007 180.0009 -180.0053 -0.0036 -0.0035 179.999 179.977 -0.0204 0.0064 -179.9961 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527909 0.000000 3.558580 4.209935 0.000000 3.558291 5.660579 1.473593 0.000000 2.439889 3.701598 1.428573 2.357558 0.000000 2.435617 6.073475 2.358847 1.431669 2.385921 0.000000 1.203496 5.073864 2.396674 2.391464 1.516165 1.499834 0.000000 3.107711 2.475398 2.452184 3.669281 1.372645 3.733994 2.607155 0.000000 4.812178 3.720354 1.384785 2.606259 2.434989 3.719837 3.708770 2.849471 0.000000 4.510687 1.412461 2.801466 4.252338 2.399428 4.725539 3.862825 1.428358 2.449197 0.000000 4.814499 6.775053 2.601109 1.383851 3.715811 2.443014 3.702923 4.980901 3.299995 5.376767 0.000000 3.126176 7.443434 3.672212 2.449392 3.745721 1.380552 2.606294 5.067927 4.985362 6.104214 2.845262 0.000000 5.188605 2.425697 2.402836 3.832530 2.776999 4.707261 4.274503 2.459389 1.403906 1.410206 4.680935 6.056927 0.000000 5.182480 8.037543 3.828636 2.398541 4.701801 2.775008 4.257252 6.048111 4.685908 6.629579 1.411127 2.435497 6.046494 0.000000 4.510758 8.326706 4.241508 2.789823 4.718935 2.396835 3.844946 6.088690 5.370198 6.935935 2.443976 1.411319 6.622009 1.392069 0.000000 5.559775 1.481347 5.146199 6.510280 4.289328 6.643335 5.411846 2.923192 4.935045 2.495895 7.744323 7.956444 3.757797 8.906418 9.002467 0.000000 2.952587 2.742966 3.440219 4.498434 2.144127 4.264646 2.892073 1.088439 3.937837 2.200750 5.859790 5.492947 3.452646 6.807522 6.661466 2.618934 0.000000 5.713886 4.586743 2.158457 2.927673 3.432307 4.258825 4.554266 3.938270 1.088819 3.432240 3.147597 5.375726 2.163873 4.552826 5.483003 5.885992 5.026643 0.000000 5.714490 6.836939 2.923614 2.158993 4.253725 3.438639 4.549697 5.374766 3.149984 5.490957 1.086219 3.931408 4.546996 2.172922 3.424483 7.949922 6.352807 2.646121 0.000000 2.988426 7.959124 4.511713 3.443576 4.290958 2.154603 2.904534 5.506111 5.873793 6.690384 3.935713 1.090451 6.829848 3.425180 2.180844 8.299622 5.733708 6.361750 5.021850 0.000000 6.271663 2.648387 3.382771 4.740892 3.864496 5.728566 5.360063 3.446305 2.151409 2.170349 5.413192 7.054931 1.087505 6.814795 7.518119 4.078721 4.356879 2.472664 5.089757 7.868633 0.000000 6.268048 8.933224 4.742660 3.383448 5.727803 3.865612 5.346427 7.052726 5.425442 7.532595 2.160476 3.421509 6.820707 1.090633 2.152865 9.871875 7.852640 5.103031 2.487402 4.323568 7.491229 0.000000 5.258268 9.388828 5.328208 3.878189 5.748802 3.381727 4.753573 7.110385 6.453580 8.004741 3.427631 2.162935 7.710419 2.154634 1.088411 10.021357 7.621874 6.529269 4.319034 2.501468 8.603001 2.479463 0.000000 6.438509 1.020591 4.727690 6.200500 4.457918 6.777857 5.898482 3.344785 3.969603 2.064076 7.196409 8.157624 2.571936 8.522528 8.940888 2.098042 3.716007 4.662856 7.115815 8.746685 2.370049 9.351527 10.018985 0.000000 5.023649 2.129600 5.188398 6.449864 4.131377 6.389558 5.050217 2.794364 5.214647 2.822629 7.751733 7.642372 4.197484 8.820612 8.778895 1.105699 2.174913 6.233501 8.076186 7.877963 4.692291 9.829485 9.758196 2.972308 0.000000 5.443199 2.174070 5.234577 6.531035 4.335345 6.593800 5.353263 3.059375 5.121286 2.834803 7.772136 7.867607 4.052555 8.887409 8.933419 1.102591 2.698368 6.076961 8.020732 8.171563 4.437772 9.860758 9.930066 2.649292 1.788637 0.000000 6.621066 2.118147 6.151182 7.547254 5.360646 7.726054 6.499635 3.994929 5.806401 3.404383 8.749441 9.044710 4.525468 9.945258 10.078634 1.102878 3.681358 6.688162 8.892451 9.387440 4.629441 10.891988 11.103670 2.337623 1.774899 1.790096 0.000000 1.3306052 0.3252569 0.2621466 -9.91683 -9.91201 -9.91038 -9.90962 -9.90878 -9.90859 -9.90770 -9.90711 -9.90683 -9.90551 -9.90447 -0.98099 -0.86226 -0.81177 -0.77556 -0.72653 -0.69777 -0.68554 -0.66373 -0.62626 -0.60248 -0.56663 -0.54682 -0.52492 -0.51268 -0.47334 -0.46115 -0.44739 -0.41869 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0.92520 0.95009 0.76168 0.08642 0.15699 0.23843 1.17442 0.81403 0.76831 0.32023 0.83442 0.94814 0.78498 -0.08436 -0.21432 0.19323 1.17431 0.81402 0.74893 0.54204 0.92119 0.94888 0.77411 0.05622 0.19723 0.24277 1.17436 0.81396 0.75418 0.56901 0.93157 0.95995 0.73483 0.06122 0.21410 0.21619 1.17431 0.81409 0.74699 0.53640 0.92701 0.91509 0.79888 0.15897 0.10528 0.26115 1.17441 0.81408 0.75918 0.51105 0.93199 0.93628 0.74078 0.07300 0.04499 0.23757 1.17437 0.81414 0.75420 0.51269 0.94097 0.91656 0.76738 0.14689 -0.03269 0.24754 1.17425 0.81442 0.73287 0.70383 0.91587 0.82981 0.94026 0.20406 0.12407 0.21173 0.51523 0.20404 0.51945 0.23510 0.52022 0.23127 0.51573 0.20835 0.51899 0.25184 0.51844 0.25105 0.51868 0.24549 0.50366 0.21643 0.51220 0.24728 0.51297 0.25772 0.51224 0.25873 -2.4244 3.3454 -0.7999 4.2083 -62.7019 -91.6142 -97.9498 0.6100 4.1875 -0.4702 21.3867 -7.5256 -13.8611 0.6100 4.1875 -0.4702 -40.4037 47.8650 5.8109 0.6921 1.8205 -17.6504 5.4934 -7.6138 3.5406 2.0924 -3403.9515 -1094.9862 -116.3663 -43.0752 72.5407 -16.6069 -15.0660 -8.4449 -12.0700 -765.5877 -802.1903 -207.1650 -11.6867 -5.6194 -2.7489 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541599 0.000000 3.607965 4.247013 0.000000 3.610210 5.704906 1.483693 0.000000 2.485652 3.717923 1.425455 2.363211 0.000000 2.485004 6.101614 2.365670 1.430808 2.393369 0.000000 1.262729 5.074230 2.387587 2.387376 1.509337 1.504135 0.000000 3.141286 2.463456 2.479732 3.704634 1.398306 3.764026 2.617202 0.000000 4.872332 3.745929 1.408265 2.646844 2.440417 3.752819 3.716202 2.865017 0.000000 4.554286 1.392600 2.854799 4.313546 2.432664 4.774048 3.882524 1.432873 2.484637 0.000000 4.880976 6.855851 2.638800 1.406923 3.746248 2.453787 3.718884 5.043413 3.372143 5.470763 0.000000 3.164378 7.489401 3.705389 2.476204 3.772340 1.402390 2.627133 5.113464 5.048186 6.172779 2.867962 0.000000 5.237854 2.445251 2.433951 3.876469 2.788490 4.741499 4.281745 2.465738 1.412125 1.432379 4.758741 6.117760 0.000000 5.247907 8.120103 3.873917 2.432325 4.739600 2.796643 4.283566 6.115184 4.766596 6.727530 1.421533 2.457291 6.131303 0.000000 4.561063 8.400121 4.292537 2.832573 4.759206 2.423991 3.873586 6.152743 5.456663 7.029520 2.474247 1.419834 6.708053 1.416266 0.000000 5.589737 1.461608 5.223527 6.592093 4.349001 6.707053 5.449740 2.952069 5.002049 2.518500 7.860963 8.031218 3.815745 9.022379 9.104451 0.000000 2.947330 2.745480 3.461219 4.519603 2.161419 4.275216 2.886808 1.094014 3.958596 2.213664 5.907628 5.511500 3.472295 6.854899 6.698804 2.647504 0.000000 5.790267 4.614935 2.188263 2.983831 3.447044 4.307955 4.575686 3.960611 1.095785 3.468202 3.238482 5.459399 2.170854 4.655302 5.593547 5.955660 5.054311 0.000000 5.793090 6.938598 2.970605 2.187119 4.294035 3.458183 4.574034 5.449650 3.232618 5.600475 1.095606 3.963439 4.639432 2.186353 3.461761 8.087739 6.417637 2.748473 0.000000 2.993446 7.976809 4.533156 3.465390 4.302059 2.170529 2.914228 5.528659 5.923301 6.734039 3.963072 1.095239 6.872244 3.458428 2.199297 8.340513 5.724720 6.435675 5.058604 0.000000 6.329080 2.667164 3.426914 4.801127 3.886100 5.776963 5.378035 3.456421 2.173063 2.184753 5.510646 7.132226 1.097636 6.920580 7.624354 4.128505 4.380724 2.488895 5.203774 7.926869 0.000000 6.337916 9.031311 4.797548 3.424643 5.773316 3.892808 5.378444 7.129174 5.518892 7.643566 2.179082 3.445768 6.920015 1.096207 2.174456 10.002183 7.909357 5.220676 2.506640 4.361199 7.614577 0.000000 5.315514 9.468129 5.386289 3.927618 5.798183 3.421489 4.795776 7.182103 6.546657 8.104809 3.460399 2.185512 7.803234 2.178482 1.095182 10.128260 7.665939 6.646659 4.356553 2.540609 8.716238 2.497048 0.000000 6.492896 1.018224 4.791506 6.274822 4.504839 6.839921 5.933668 3.367511 4.011291 2.073283 7.305983 8.240766 2.603678 8.637178 9.051003 2.141714 3.754606 4.699628 7.242505 8.804134 2.383798 9.481739 10.135585 0.000000 5.255276 2.138599 5.307413 6.588561 4.305227 6.564853 5.245628 2.965265 5.262198 2.870087 7.897061 7.834965 4.210008 8.985153 8.966619 1.108717 2.462689 6.257316 8.208659 8.065337 4.647672 9.991815 9.958206 2.885609 0.000000 5.263673 2.138758 5.316994 6.598728 4.314398 6.575037 5.255008 2.972881 5.270730 2.875831 7.907302 7.845258 4.216651 8.995701 8.977199 1.108656 2.468169 6.265822 8.218557 8.075226 4.652668 10.002393 9.968838 2.886466 1.792653 0.000000 6.678548 2.100091 6.210438 7.616108 5.419324 7.791506 6.550445 4.028762 5.837747 3.403955 8.847211 9.125123 4.542456 10.048345 10.178509 1.102213 3.743571 6.713194 9.003124 9.442710 4.623878 11.006155 11.210792 2.312166 1.787719 1.787499 0.000000 1.3126375 0.3183088 0.2566065 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. 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= 6377 LenP2D= 21673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.13D-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 -668.952877390833 -669.033518184852 -0.080640794019 -669.115452929592 -0.081934744740 -668.624544968081 0.490907961511 -669.133192457401 -0.508647489320 -669.182263399270 -0.049070941869 -669.183286298773 -0.001022899503 -669.183446037677 -0.000159738904 -669.183460123918 -0.000014086241 -669.183462127234 -0.000002003316 -669.183516425068 -0.000054297834 -669.183516506118 -0.000000081050 -669.183516552451 -0.000000046333 -669.183516672525 -0.000000120074 -669.183516681843 -0.000000009318 -669.183516682222 -0.000000000379 -669.183516682266 -0.000000000044 -669.183516682276 -0.000000000010 -669.183516682 18 6.664924290590e+02 -3.511948449801e+03 1.199040907058e+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. -9.53847842e-01 1.31618737e+00 -3.14693468e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008287416 -0.087231232 -0.001318986 -0.000269776 -0.011834848 -0.014607544 0.007991864 -0.015008246 0.000088024 -0.011024165 -0.012448164 -0.000085522 0.019587252 0.006591559 -0.000666323 -0.009686181 0.008932477 0.000248140 0.003651461 0.081810583 0.001139140 -0.016748812 -0.000824362 -0.000393281 -0.002780121 0.010430466 -0.000889748 -0.016830461 -0.003969014 0.007515099 0.005105452 0.007849167 0.000102556 0.009297416 -0.008734529 -0.000146104 0.004432212 0.005864977 -0.000134070 0.003762875 0.014503636 0.000159923 0.009438412 -0.011866919 -0.000170862 -0.001749887 0.001062801 0.011449932 -0.000402374 -0.003449011 -0.000313495 0.001106327 0.004619492 -0.000138886 -0.000823744 0.006218747 0.000062092 0.000135016 -0.003473736 -0.000050933 -0.005348508 0.003888279 0.000494764 0.003356698 0.001982736 0.000009547 0.004851394 -0.000544984 -0.000038682 0.000311035 0.004610493 0.003053703 -0.001194953 0.000652070 -0.000778041 0.002131193 -0.000411652 -0.004779135 -0.000012206 0.000779212 0.000188694 0.087231232 0.014818502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.194546538953 -669.194742172212 -0.000195633259 -669.194741314327 0.000000857884 -669.194742401168 -0.000001086840 -669.194779922569 -0.000037521402 -669.194780038277 -0.000000115708 -669.194780011512 0.000000026766 -669.194780142090 -0.000000130578 -669.194780154744 -0.000000012654 -669.194780155454 -0.000000000710 -669.194780155507 -0.000000000053 -669.194780155504 0.000000000003 -669.194780156 12 6.658249937688e+02 -3.493650420129e+03 1.190346895788e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13254 0.85913 0.97879 0.86204 1.34367 1.06370 0.95345 0.40519 0.21467 0.34921 1.15904 0.83131 0.80933 0.72831 0.94769 0.95703 1.22404 0.13535 0.13056 0.49662 1.17428 0.81378 0.74743 0.45320 0.90148 0.92204 0.80380 -0.12451 -0.19022 0.22283 1.17436 0.81372 0.75545 0.45021 0.91674 0.92715 0.75603 -0.11279 -0.18824 0.21383 1.17433 0.81368 0.74826 0.49590 0.92576 0.90875 0.77902 -0.07581 -0.23126 0.23128 1.17432 0.81375 0.74892 0.47147 0.91930 0.90703 0.79336 -0.03332 -0.24615 0.23792 1.17461 0.81363 0.78981 0.35554 0.92853 0.86915 0.67409 0.44046 0.09438 0.18075 1.17428 0.81395 0.74313 0.60275 0.92121 0.93383 0.78410 0.13613 0.21561 0.25100 1.17437 0.81403 0.74991 0.55299 0.91592 0.94240 0.75804 0.07936 0.15912 0.24167 1.17442 0.81407 0.76736 0.31216 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-0.634766 0.287548 0.240834 0.242946 0.276188 0.217083 0.226391 0.232415 0.298924 0.236492 0.236589 0.223788 0.00000 -1.25042726e+00 1.43032885e+00 4.78269067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1783 3.6355 0.1216 4.8305 -58.0159 -92.5814 -98.4147 0.4360 0.7639 0.0601 24.9881 -9.5774 -15.4107 0.4360 0.7639 0.0601 -65.5572 49.2112 15.7122 -0.5428 3.5038 2.6129 3.3445 -8.2295 8.0820 -0.0445 -3335.5955 -1119.4680 -118.2040 -56.9178 -13.8787 -21.2230 -24.2599 -36.9374 -21.1676 -778.5041 -817.1966 -211.5043 0.8322 -9.4085 -2.1348 0 -669.1947802 6.301E-9 9.779E-5 18.578059,-7.1205689,-11.4574901,0.3241875,0.5679487,0.0446944 C01 [X(C14H11N1O1)] -1.2504273 1.4303289 0.0478269 @ -0.000033571 -0.000442460 -0.000032690 -0.000003089 0.000074619 0.000068221 0.000011390 0.000005090 -0.000033300 0.000001159 0.000015065 0.000032436 0.000111262 -0.000114897 0.000007656 -0.000063055 -0.000105729 -0.000034929 0.000013992 0.000646263 0.000074612 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AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000224104 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30481.inp" -scrdir="/scratch/" chk=000224104-Freq.chk nprocshared=4 mem=3GB #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 000224104 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 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| 0.000638 0.000098 0.014931 0.003002 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.185446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.2837159581 182 428 182 55 55 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541599 0.000000 3.607965 4.247014 0.000000 3.610209 5.704906 1.483693 0.000000 2.485651 3.717924 1.425456 2.363211 0.000000 2.485004 6.101614 2.365670 1.430808 2.393369 0.000000 1.262728 5.074230 2.387587 2.387376 1.509336 1.504136 0.000000 3.141286 2.463457 2.479732 3.704633 1.398306 3.764026 2.617201 0.000000 4.872332 3.745930 1.408266 2.646844 2.440417 3.752820 3.716203 2.865018 0.000000 4.554286 1.392600 2.854799 4.313546 2.432664 4.774049 3.882524 1.432873 2.484638 0.000000 4.880976 6.855851 2.638800 1.406924 3.746248 2.453788 3.718885 5.043413 3.372143 5.470763 0.000000 3.164378 7.489401 3.705390 2.476204 3.772340 1.402390 2.627133 5.113464 5.048186 6.172779 2.867963 0.000000 5.237854 2.445251 2.433951 3.876469 2.788490 4.741500 4.281745 2.465738 1.412125 1.432380 4.758740 6.117761 0.000000 5.247907 8.120104 3.873918 2.432326 4.739601 2.796644 4.283567 6.115184 4.766597 6.727531 1.421534 2.457291 6.131303 0.000000 4.561063 8.400121 4.292537 2.832573 4.759206 2.423991 3.873587 6.152743 5.456663 7.029520 2.474247 1.419835 6.708053 1.416265 0.000000 5.589737 1.461607 5.223527 6.592093 4.349002 6.707054 5.449740 2.952069 5.002049 2.518499 7.860963 8.031219 3.815745 9.022380 9.104451 0.000000 2.947329 2.745480 3.461218 4.519602 2.161419 4.275216 2.886807 1.094014 3.958596 2.213664 5.907627 5.511499 3.472295 6.854898 6.698804 2.647505 0.000000 5.790267 4.614935 2.188263 2.983831 3.447045 4.307955 4.575686 3.960610 1.095785 3.468202 3.238482 5.459399 2.170854 4.655303 5.593547 5.955659 5.054310 0.000000 5.793090 6.938599 2.970605 2.187119 4.294035 3.458183 4.574034 5.449649 3.232618 5.600476 1.095605 3.963439 4.639432 2.186353 3.461760 8.087740 6.417637 2.748474 0.000000 2.993446 7.976809 4.533156 3.465390 4.302059 2.170528 2.914228 5.528659 5.923301 6.734039 3.963072 1.095239 6.872244 3.458427 2.199297 8.340513 5.724719 6.435675 5.058604 0.000000 6.329079 2.667164 3.426914 4.801127 3.886100 5.776963 5.378035 3.456420 2.173063 2.184753 5.510646 7.132226 1.097635 6.920580 7.624354 4.128505 4.380724 2.488895 5.203775 7.926869 0.000000 6.337916 9.031311 4.797548 3.424643 5.773316 3.892808 5.378444 7.129174 5.518892 7.643566 2.179082 3.445768 6.920015 1.096206 2.174456 10.002183 7.909357 5.220676 2.506640 4.361198 7.614577 0.000000 5.315514 9.468130 5.386290 3.927619 5.798183 3.421489 4.795777 7.182102 6.546657 8.104809 3.460400 2.185512 7.803234 2.178482 1.095182 10.128260 7.665938 6.646659 4.356553 2.540608 8.716238 2.497049 0.000000 6.492896 1.018224 4.791506 6.274822 4.504839 6.839922 5.933667 3.367511 4.011291 2.073282 7.305982 8.240766 2.603677 8.637179 9.051003 2.141714 3.754607 4.699627 7.242506 8.804134 2.383798 9.481739 10.135586 0.000000 5.255276 2.138598 5.307413 6.588561 4.305227 6.564854 5.245628 2.965266 5.262199 2.870087 7.897062 7.834965 4.210008 8.985154 8.966619 1.108718 2.462690 6.257316 8.208659 8.065337 4.647672 9.991815 9.958207 2.885609 0.000000 5.263673 2.138758 5.316994 6.598728 4.314398 6.575038 5.255008 2.972882 5.270731 2.875831 7.907303 7.845259 4.216652 8.995702 8.977199 1.108656 2.468170 6.265822 8.218557 8.075226 4.652668 10.002393 9.968838 2.886466 1.792653 0.000000 6.678548 2.100090 6.210438 7.616107 5.419324 7.791506 6.550444 4.028762 5.837747 3.403955 8.847211 9.125123 4.542456 10.048346 10.178510 1.102213 3.743572 6.713194 9.003125 9.442710 4.623878 11.006155 11.210792 2.312166 1.787719 1.787499 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:16,14,15,11,12,13,9,8,10,4,3,6,5,7,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s5;s3;s2s8;s4;s6;s9s10;s11;s12s14;s2;s8;s9;s11;s12;s13;s14;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3126374 0.3183088 0.2566064 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= 6377 LenP2D= 21673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.13D-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 -668.972435134850 -669.046970747194 -0.074535612345 -669.097180369379 -0.050209622185 -668.696154557403 0.401025811977 -669.161635718917 -0.465481161514 -669.193234778577 -0.031599059661 -669.194579222943 -0.001344444366 -669.194692106446 -0.000112883502 -669.194724949780 -0.000032843334 -669.194728555988 -0.000003606208 -669.194776710660 -0.000048154672 -669.194776509605 0.000000201055 -669.194776872866 -0.000000363262 -669.194776921040 -0.000000048174 -669.194776950101 -0.000000029061 -669.194776950929 -0.000000000827 -669.194776950954 -0.000000000025 -669.194776950967 -0.000000000013 -669.194776951 18 6.658250348380e+02 -3.493650455174e+03 1.190346927427e+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= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 8.32D-15 1.19D-09 XBig12= 1.11D+03 2.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.62D+02 2.69D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 1.02D+00 1.22D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 5.51D-04 2.90D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 6.68D-08 3.08D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 1.07D-11 4.20D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 3.68D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.523 2.460 170.933 -0.051 -0.024 65.982 609.384 13.208 417.386 -0.219 -0.079 99.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.300S Sat Dec 2 18:14:53 2017 -18.75308 -14.02556 -9.98294 -9.95901 -9.93822 -9.92065 -9.91542 -9.91455 -9.91268 -9.91242 -9.91081 -9.91068 -9.91042 -9.90995 -9.90888 -9.90787 -0.94305 -0.86585 -0.80680 -0.76888 -0.72435 -0.69185 -0.67978 -0.66594 -0.62740 -0.60069 -0.56597 -0.54534 -0.52321 -0.51255 -0.47358 -0.45919 -0.45059 -0.41718 -0.40854 -0.40392 -0.40251 -0.39288 -0.38740 -0.37716 -0.37414 -0.36095 -0.35950 -0.34170 -0.32941 -0.32262 -0.31937 -0.30694 -0.30082 -0.27932 -0.23452 -0.23116 -0.22719 -0.19938 -0.16975 -0.11020 -0.05691 -0.03296 0.00217 0.01893 0.04612 0.08155 0.09278 0.09938 0.11270 0.11652 0.11991 0.12559 0.13368 0.13557 0.13755 0.16268 0.16662 0.16857 0.18524 0.19416 0.19710 0.20559 0.21928 0.22756 0.22928 0.24123 0.25964 0.26533 0.27259 0.27887 0.28809 0.29052 0.29568 0.29891 0.30005 0.31547 0.32466 0.32467 0.34207 0.34458 0.35158 0.35996 0.36718 0.37445 0.37511 0.38201 0.38828 0.39133 0.39452 0.39783 0.41242 0.42006 0.42582 0.43224 0.44123 0.45512 0.47162 0.47372 0.47396 0.49537 0.50908 0.52061 0.52926 0.54252 0.54319 0.54838 0.59370 0.60643 0.60765 0.61068 0.64036 0.64284 0.66507 0.68666 0.70152 0.74795 0.77936 0.78554 0.80841 0.81901 0.82938 0.84784 0.85284 0.88855 0.90593 0.93832 0.95584 0.97264 0.98925 0.99175 1.01229 1.03199 1.04732 1.06685 1.07996 1.11813 1.13320 1.15058 1.16924 1.17793 1.19739 1.21411 1.23192 1.26044 1.28733 1.37408 1.42749 1.45831 1.50435 1.71570 22.24427 22.44994 22.51244 22.53256 22.57600 22.59210 22.61058 22.63017 22.67818 22.70709 22.72965 22.74653 22.78969 22.81762 31.51967 41.56025 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.162393 -0.419313 0.275928 0.293458 0.230066 0.213498 -0.320906 -0.576008 -0.387808 0.490162 -0.410713 -0.419703 -0.433197 -0.216792 -0.240718 -0.634750 0.287537 0.240833 0.242952 0.276195 0.217093 0.226389 0.232410 0.298921 0.236483 0.236590 0.223787 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 N C C C C C C C C C C C C C C -0.162393 -0.120391 0.275928 0.293458 0.230066 0.213498 -0.320906 -0.288471 -0.146976 0.490162 -0.167761 -0.143508 -0.216104 0.009597 -0.008308 0.062110 0.00000 1.23082501e+00 -1.44799725e+00 5.05686456e-03 3.00523441e+02 2.46015233e+00 1.70932954e+02 -5.11769836e-02 -2.35307578e-02 6.59821300e+01 -0.0006 0.0004 0.0005 1.2632 6.2839 8.7784 57.2571 109.4845 135.7830 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 57.2353 109.4785 135.7817 140.9064 147.9066 158.3330 213.5700 215.1631 273.6090 332.0894 369.0184 373.0006 405.4502 437.9565 459.7813 492.1650 514.7498 542.1433 581.0980 601.7194 641.6087 687.1572 711.9317 724.6129 751.5451 780.6377 825.8371 826.1477 829.3310 891.3044 909.2079 947.8796 952.5053 965.1265 991.7366 994.1293 1026.6077 1060.8706 1078.9488 1103.1584 1124.1293 1137.9513 1163.9033 1169.4117 1186.6988 1224.9522 1275.9823 1291.2921 1309.7796 1363.9962 1385.3806 1438.3245 1444.0377 1448.7503 1468.0468 1477.5853 1486.7395 1501.3466 1515.5574 1591.0016 1596.6623 1605.0053 1630.8293 1640.6988 2950.9698 3015.9490 3096.7714 3114.8885 3125.3466 3138.9584 3142.4733 3148.6763 3159.2573 3165.2608 3588.0492 4.3854 3.4187 4.0605 3.4638 2.9518 1.5884 4.1590 2.8377 7.7900 3.3342 5.7612 1.2834 3.3667 3.0573 4.3426 4.4227 5.4196 7.5498 3.0032 5.5667 6.7918 3.7443 6.2821 5.6751 1.4702 2.6271 5.9234 1.5987 2.5810 1.4754 1.9490 1.3993 3.8077 1.4812 1.3539 5.2842 2.0440 2.3572 2.5797 2.2752 1.2779 1.8332 1.5064 1.3151 2.0142 1.8176 1.5005 1.5943 2.5380 4.6203 3.6094 2.0658 1.3729 2.5253 1.0400 3.6350 1.6100 1.5465 2.3750 6.4241 6.9581 7.8521 8.5453 8.5948 1.0375 1.1013 1.0963 1.0875 1.0858 1.0900 1.0955 1.0948 1.0916 1.1001 1.0774 0.0085 0.0241 0.0441 0.0405 0.0380 0.0235 0.1118 0.0774 0.3436 0.2166 0.4622 0.1052 0.3261 0.3455 0.5409 0.6312 0.8461 1.3074 0.5975 1.1875 1.6473 1.0417 1.8760 1.7556 0.4893 0.9432 2.3802 0.6429 1.0459 0.6906 0.9493 0.7407 2.0354 0.8129 0.7846 3.0769 1.2692 1.5630 1.7694 1.6313 0.9515 1.3986 1.2023 1.0596 1.6713 1.6069 1.4393 1.5663 2.5653 5.0646 4.0815 2.5179 1.6867 3.1229 1.3206 4.6759 2.0968 2.0538 3.2141 9.5808 10.4512 11.9175 13.3904 13.6315 5.3233 5.9019 6.1945 6.2166 6.2490 6.3278 6.3739 6.3951 6.4190 6.4939 8.1724 5.2345 0.1149 1.7879 2.9724 0.7625 2.2069 0.6903 0.1366 3.3208 3.4137 0.6785 111.3132 0.5276 0.0896 1.8469 7.0778 0.3309 3.7903 3.8833 6.9768 2.2392 0.4379 2.1674 1.4841 79.5772 38.4670 25.3748 36.2014 0.8104 5.6134 13.7745 0.2139 17.6004 6.6249 0.0400 1.7486 1.2032 2.5763 14.0982 5.7862 1.7620 17.2161 8.2099 13.9121 23.3541 6.4843 4.5261 3.1528 87.7312 55.6565 8.1331 2.2516 82.8407 13.1832 13.4574 25.6200 24.4964 2.8329 354.3873 19.5647 79.2654 237.5620 76.6739 160.6392 104.8917 46.5182 27.3353 20.8411 3.6652 1.3854 20.3552 23.8478 10.3226 33.1562 67.0546 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 -0.31 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.26 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