Gaussian 09 GINC-KIMIK2034 CBGUSER 000146709 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18195.inp" -scrdir="/scratch/" chk=000146709.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146709 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 4 4 4 5 6 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 5 5 9 10 7 25 26 11 7 9 11 8 10 13 12 15 14 16 19 17 20 16 21 18 22 23 18 24 27 1.2517 1.2517 1.3471 1.347 1.4213 1.01 1.012 1.4265 1.3985 1.4051 1.4058 1.3986 1.4051 1.4058 1.3923 1.3923 1.3917 1.397 1.0886 1.3917 1.0852 1.389 1.0873 1.3971 1.0885 1.0861 1.389 1.0857 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 25 1 1 2 7 7 9 4 4 6 7 7 10 3 3 6 3 3 8 5 5 6 9 9 16 8 8 17 11 11 16 10 10 18 12 12 14 13 13 18 15 15 17 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 17 17 17 18 18 18 10 25 26 26 2 11 11 9 11 11 6 8 8 10 13 13 6 12 12 8 15 15 6 14 14 16 19 19 17 20 20 16 21 21 18 22 22 14 23 23 18 24 24 17 27 27 120.0952 120.4974 117.8533 116.5813 122.5488 118.7215 118.7296 117.7855 121.7716 120.4429 121.696 117.7402 120.5637 117.7777 121.7713 120.451 121.8854 120.0675 118.0472 121.8926 120.0642 118.0432 124.8124 114.8056 120.3818 121.6623 119.7668 118.5709 120.3759 123.2483 116.3696 119.5056 121.4457 119.0487 121.6592 119.7706 118.5702 119.9602 119.9206 120.1192 119.5077 120.2742 120.2177 119.9628 119.9364 120.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 25 25 26 26 1 1 2 2 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 7 7 13 13 7 7 10 10 3 3 6 6 3 3 8 8 5 5 6 6 9 9 19 19 8 8 20 20 11 11 21 21 10 10 22 22 13 13 24 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 7 7 7 7 11 11 11 11 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 6 12 8 15 6 8 6 8 6 14 6 14 4 8 4 8 3 12 3 12 5 14 5 14 10 13 10 13 3 15 3 15 17 20 17 20 16 19 16 19 18 22 18 22 16 21 16 21 14 23 14 23 18 24 18 24 12 23 12 23 17 27 17 27 15 27 15 27 0.0031 -179.9954 -0.0039 -179.9992 -152.6088 27.4609 53.417 -126.5134 -89.9729 89.8906 89.9943 -90.1422 -179.9338 -0.0054 0.0721 -179.9995 0.0015 -179.9999 179.9957 -0.0057 -0.1445 179.9991 179.8615 0.0051 179.9359 -0.0648 0.0047 -179.996 0.0 179.9954 -179.9993 -0.0039 -179.9948 0.9432 0.0045 -179.0575 179.9998 0.0023 0.0012 -179.9963 179.9993 -0.0199 0.0039 179.9846 -179.87 0.0956 0.0001 179.9657 0.004 -179.9862 -179.9985 0.0114 -0.0047 -179.7936 179.1197 -0.6692 -0.0046 179.9855 -179.971 0.0191 -0.0043 179.9452 -179.9853 -0.0358 0.0046 -179.9448 179.7936 -0.1558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 8001 NPrTT= 42021 LenC2= 7291 LenP2D= 24866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00566 0.01084 0.01673 0.01921 0.01992 0.02066 0.02097 0.02106 0.02120 0.02153 0.02155 0.02158 0.02160 0.02183 0.02185 0.02197 0.02210 0.02215 0.02218 0.02283 0.02307 0.03844 0.09462 0.13832 0.15447 0.15985 0.15998 0.16001 0.16004 0.16020 0.16038 0.16497 0.21405 0.22000 0.22176 0.22791 0.23937 0.24504 0.24908 0.25012 0.25265 0.25747 0.28263 0.30457 0.34728 0.34985 0.34995 0.35272 0.35278 0.35325 0.35478 0.36303 0.37959 0.40736 0.41573 0.42415 0.42444 0.43767 0.45022 0.45226 0.45387 0.45819 0.45914 0.46269 0.46742 0.46974 0.47048 0.48543 0.49847 0.53461 0.54721 0.78333 0.81754 1.04958 RFO step: Lambda=-9.98565660D-08. 1 2 0.00058062 0.00000018 0.00000071 0.00000070 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.47304 2.43798 2.58502 2.59009 2.59643 1.92147 1.94223 2.79977 2.74166 2.77635 2.74577 2.74350 2.73795 2.71227 2.72101 2.71760 2.65152 2.62578 2.06679 2.63723 2.07186 2.68573 2.06547 2.62981 2.06746 2.06711 2.70836 2.06944 2.06975 2.05407 2.08369 2.09100 2.05944 2.13630 2.07608 2.06865 2.03357 2.23858 2.00745 2.14490 2.07078 2.06666 2.07972 2.14244 2.06099 2.18237 1.99793 2.10241 2.14917 2.04915 2.08486 2.18481 1.95264 2.14410 2.12476 2.02291 2.13531 2.11741 2.11362 2.05194 2.10646 2.06815 2.10817 2.10993 2.03984 2.13341 2.07981 2.11362 2.08972 2.10050 2.09249 2.09017 2.09248 2.10117 2.08952 -0.00430 3.10425 -0.00801 3.13765 -3.04882 0.04756 0.43058 -2.75622 -0.66618 2.41534 2.54426 -0.65740 3.05147 -0.04502 0.00608 -3.09040 0.03131 -3.07540 3.08957 -0.01714 -0.18998 3.01798 3.04661 -0.02862 -3.06322 0.08864 0.03522 -3.09611 -0.00786 3.12958 3.12394 -0.02179 -3.13465 0.03000 0.01710 -3.10144 -3.06773 0.05244 0.04248 -3.12054 -3.13488 0.00555 0.01063 -3.13213 -3.03217 0.07898 0.05098 -3.12106 -0.02119 3.12921 -3.13997 0.01042 -0.00081 -3.13354 3.11851 -0.01422 -0.02494 3.10798 -3.13538 -0.00246 0.00596 3.14028 -3.13440 -0.00008 -0.01105 3.13776 3.12169 -0.01269 0.00004 0.00009 -0.00002 0.00001 0.00003 -0.00002 0.00004 0.00001 0.00002 0.00007 0.00004 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00014 0.00019 0.00009 0.00022 0.00012 0.00007 0.00002 -0.00005 0.00000 -0.00002 0.00011 0.00001 0.00000 0.00006 0.00000 -0.00010 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00005 -0.00014 0.00035 -0.00008 0.00011 -0.00003 -0.00009 0.00007 0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00024 -0.00010 -0.00014 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 0.00008 0.00011 -0.00012 0.00001 -0.00003 0.00007 -0.00004 0.00005 -0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00004 -0.00006 0.00002 0.00005 0.00008 0.00033 0.00020 0.00016 0.00027 -0.00075 -0.00063 -0.00025 -0.00017 -0.00033 -0.00026 0.00078 0.00066 0.00069 0.00058 -0.00055 -0.00058 -0.00048 -0.00050 0.00073 0.00064 0.00065 0.00057 -0.00045 -0.00045 -0.00034 -0.00034 -0.00018 -0.00006 -0.00018 -0.00006 0.00004 -0.00005 0.00004 -0.00005 0.00012 0.00012 0.00014 0.00015 0.00016 0.00015 0.00004 0.00003 -0.00033 -0.00022 -0.00025 -0.00013 0.00021 0.00007 0.00020 0.00006 -0.00001 0.00000 0.00008 0.00008 -0.00016 -0.00003 -0.00028 -0.00014 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00006 -0.00003 -0.00005 0.00006 -0.00004 0.00000 -0.00009 0.00000 0.00005 0.00003 0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00008 0.00005 -0.00019 0.00027 -0.00003 0.00002 0.00001 -0.00005 0.00008 -0.00002 -0.00011 0.00008 0.00005 -0.00004 0.00008 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 0.00019 0.00026 -0.00020 -0.00021 0.00039 0.00085 -0.00010 0.00036 0.00016 0.00022 0.00012 0.00018 -0.00013 -0.00059 -0.00023 -0.00069 0.00021 0.00014 0.00031 0.00024 0.00004 -0.00002 -0.00006 -0.00013 0.00016 0.00022 0.00059 0.00065 -0.00019 -0.00018 -0.00025 -0.00024 0.00019 0.00039 0.00026 0.00045 -0.00017 -0.00021 -0.00011 -0.00015 0.00007 0.00006 0.00007 0.00006 -0.00017 -0.00020 -0.00011 -0.00014 -0.00014 -0.00013 -0.00010 -0.00009 -0.00009 -0.00003 -0.00028 -0.00022 0.00025 0.00024 0.00029 0.00027 0.00011 -0.00002 0.00012 -0.00001 -0.00010 0.00003 -0.00016 -0.00003 0.00002 0.00010 -0.00006 0.00002 0.00003 -0.00005 0.00013 0.00010 0.00009 0.00027 0.00015 0.00008 0.00004 -0.00002 -0.00002 -0.00006 0.00011 0.00002 -0.00001 0.00005 -0.00004 -0.00017 0.00000 0.00005 -0.00001 0.00001 -0.00009 -0.00001 0.00001 0.00011 0.00010 -0.00034 0.00062 -0.00011 0.00014 -0.00002 -0.00014 0.00015 0.00000 -0.00013 0.00004 0.00012 -0.00005 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00018 -0.00004 -0.00014 -0.00004 0.00005 -0.00001 -0.00001 -0.00011 0.00011 0.00011 -0.00013 0.00002 -0.00002 0.00014 -0.00012 0.00008 -0.00005 -0.00003 -0.00004 0.00000 0.00004 0.00006 -0.00010 0.00004 0.00024 0.00033 0.00013 0.00000 0.00055 0.00113 -0.00085 -0.00028 -0.00009 0.00005 -0.00021 -0.00008 0.00065 0.00007 0.00046 -0.00012 -0.00034 -0.00044 -0.00017 -0.00027 0.00077 0.00062 0.00059 0.00044 -0.00029 -0.00023 0.00025 0.00032 -0.00037 -0.00024 -0.00043 -0.00030 0.00023 0.00034 0.00029 0.00040 -0.00006 -0.00009 0.00003 0.00000 0.00024 0.00021 0.00011 0.00008 -0.00051 -0.00042 -0.00036 -0.00028 0.00006 -0.00006 0.00010 -0.00003 -0.00009 -0.00003 -0.00020 -0.00014 0.00009 0.00022 0.00001 0.00013 0.00009 -0.00003 0.00012 0.00000 -0.00011 0.00001 -0.00017 -0.00005 2.47307 2.43807 2.58495 2.59010 2.59646 1.92142 1.94236 2.79987 2.74175 2.77662 2.74593 2.74358 2.73799 2.71225 2.72099 2.71753 2.65164 2.62580 2.06678 2.63728 2.07182 2.68555 2.06547 2.62986 2.06746 2.06712 2.70827 2.06944 2.06975 2.05418 2.08379 2.09067 2.06006 2.13619 2.07621 2.06863 2.03343 2.23873 2.00745 2.14476 2.07081 2.06678 2.07967 2.14246 2.06101 2.18236 1.99795 2.10241 2.14914 2.04921 2.08483 2.18500 1.95260 2.14397 2.12472 2.02296 2.13529 2.11740 2.11351 2.05205 2.10657 2.06802 2.10820 2.10991 2.03998 2.13330 2.07989 2.11357 2.08969 2.10046 2.09249 2.09021 2.09254 2.10108 2.08955 -0.00406 3.10459 -0.00788 3.13765 -3.04827 0.04869 0.42973 -2.75649 -0.66627 2.41539 2.54405 -0.65748 3.05212 -0.04494 0.00654 -3.09052 0.03096 -3.07584 3.08940 -0.01741 -0.18921 3.01859 3.04720 -0.02818 -3.06351 0.08841 0.03547 -3.09579 -0.00824 3.12934 3.12351 -0.02209 -3.13442 0.03034 0.01739 -3.10103 -3.06779 0.05235 0.04251 -3.12054 -3.13464 0.00576 0.01074 -3.13205 -3.03267 0.07856 0.05062 -3.12133 -0.02112 3.12914 -3.13987 0.01039 -0.00090 -3.13357 3.11831 -0.01436 -0.02484 3.10820 -3.13537 -0.00233 0.00606 3.14026 -3.13428 -0.00008 -0.01116 3.13777 3.12152 -0.01273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.002778 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305122e-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 3 3 4 4 4 5 6 6 6 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 5 5 9 10 7 25 26 11 7 9 11 8 10 13 12 15 14 16 19 17 20 16 21 18 22 23 18 24 27 1.3087 1.2901 1.3679 1.3706 1.374 1.0168 1.0278 1.4816 1.4508 1.4692 1.453 1.4518 1.4489 1.4353 1.4399 1.4381 1.4031 1.3895 1.0937 1.3956 1.0964 1.4212 1.093 1.3916 1.0941 1.0939 1.4332 1.0951 1.0953 -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 = 0.0001|-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 = -0.0001|-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 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 9 7 7 25 1 1 2 7 7 9 4 4 6 7 7 10 3 3 6 3 3 8 5 5 6 9 9 16 8 8 17 11 11 16 10 10 18 12 12 14 13 13 18 15 15 17 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 17 17 17 18 18 18 10 25 26 26 2 11 11 9 11 11 6 8 8 10 13 13 6 12 12 8 15 15 6 14 14 16 19 19 17 20 20 16 21 21 18 22 22 14 23 23 18 24 24 17 27 27 117.6894 119.3866 119.8057 117.9971 122.4007 118.9504 118.5251 116.5149 128.2611 115.0184 122.8934 118.6469 118.4106 119.1591 122.7525 118.0859 125.0406 114.4729 120.4594 123.1384 117.4076 119.4536 125.1806 111.878 122.8481 121.7399 115.9041 122.3441 121.3185 121.1013 117.5676 120.691 118.4961 120.7895 120.8898 116.8745 122.2357 119.1644 121.1016 119.7321 120.3497 119.8907 119.7577 119.8901 120.3882 119.7204 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 25 25 26 26 1 1 2 2 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 7 7 13 13 7 7 10 10 3 3 6 6 3 3 8 8 5 5 6 6 9 9 19 19 8 8 20 20 11 11 21 21 10 10 22 22 13 13 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 7 7 7 7 11 11 11 11 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 6 12 8 15 6 8 6 8 6 14 6 14 4 8 4 8 3 12 3 12 5 14 5 14 10 13 10 13 3 15 3 15 17 20 17 20 16 19 16 19 18 22 18 22 16 21 16 21 14 23 14 23 18 24 18 24 12 23 12 23 17 27 17 27 15 27 15 -0.2462 177.8607 -0.459 179.774 -174.6845 2.7252 24.6706 -157.9197 -38.1691 138.389 145.7754 -37.6665 174.8362 -2.5794 0.3486 -177.067 1.7937 -176.2073 177.0191 -0.982 -10.8851 172.9173 174.5581 -1.6395 -175.5093 5.0787 2.0179 -177.3941 -0.4506 179.3118 178.9889 -1.2487 -179.6022 1.7187 0.9798 -177.6992 -175.768 3.0046 2.4338 -178.7936 -179.6153 0.3179 0.6088 -179.458 -173.7304 4.5252 2.9211 -178.8233 -1.2138 179.2902 -179.907 0.5971 -0.0464 -179.5386 178.6776 -0.8145 -1.4287 178.0742 -179.6441 -0.1411 0.3417 179.9251 -179.5879 -0.0045 -0.6334 179.7804 178.8594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1579999999999 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195305 0.000000 5.570500 5.571902 0.000000 2.991315 2.988228 4.190903 0.000000 1.251721 1.251672 4.913946 2.655689 0.000000 3.247773 3.247990 2.405916 2.462683 2.510141 0.000000 3.510752 3.509206 2.770156 1.421306 2.956609 1.398540 0.000000 4.851457 4.850486 2.405971 2.413846 4.354842 2.429230 1.398583 0.000000 4.494443 4.496060 1.347075 3.722353 3.778050 1.405078 2.400465 2.764981 0.000000 5.716697 5.717065 1.347014 3.691454 5.142199 2.764849 2.400426 1.405105 2.334267 0.000000 2.306017 2.306072 3.681398 2.885557 1.426470 1.405816 2.450032 3.725497 2.439719 4.170088 0.000000 4.918830 4.921551 2.373295 4.860390 4.195369 2.398436 3.665360 4.157256 1.392316 3.608000 2.772092 0.000000 5.613912 5.612025 3.681473 2.801052 5.251502 3.725478 2.450057 1.405805 4.170213 2.439833 4.899887 5.562525 0.000000 3.101166 3.103194 4.168472 4.277036 2.374284 2.427338 3.716146 4.856331 2.821605 4.996148 1.391655 2.412307 6.133701 0.000000 7.040782 7.041155 2.373227 4.812279 6.507228 4.157149 3.665348 2.398433 3.608011 1.392342 5.562427 4.746295 2.772214 6.354985 0.000000 4.365664 4.368650 3.659044 5.093012 3.663345 2.786765 4.185062 5.026856 2.435623 4.769786 2.402110 1.397032 6.408982 1.389015 6.012424 0.000000 6.968339 6.966912 4.168485 4.192752 6.603331 4.856291 3.716173 2.427299 4.996237 2.821679 6.133693 6.355053 1.391703 7.282916 2.412376 7.375911 0.000000 7.588372 7.587949 3.659046 5.023148 7.140096 5.026775 4.185042 2.786704 4.769854 2.435691 6.408918 6.012487 2.402135 7.375881 1.397125 7.205156 1.388965 0.000000 5.983178 5.986301 2.617002 5.827738 5.282760 3.391166 4.547739 4.796934 2.151376 3.960878 3.860424 1.088556 6.174169 3.388498 4.865548 2.142717 6.781599 6.223423 0.000000 5.406028 5.409138 4.594926 2.516708 5.157166 4.143115 2.751667 2.196997 4.868831 3.442237 5.105433 6.243202 1.085199 6.437981 3.856159 6.920718 2.110947 3.361446 6.964898 0.000000 3.150851 3.153126 5.255417 4.942741 2.583593 3.421934 4.612644 5.838639 3.908723 6.064899 2.167433 3.392017 7.059707 1.087315 7.431837 2.139690 8.263067 8.423632 4.274033 7.263191 0.000000 7.818697 7.819769 2.616970 5.787714 7.253132 4.796837 4.547711 3.391145 3.960908 2.151391 6.174070 4.865594 3.860486 6.781555 1.088498 6.223386 3.388485 2.142744 4.738200 4.943988 7.868866 0.000000 5.163471 5.167035 4.526928 6.157926 4.523976 3.872781 5.270968 6.081943 3.412971 5.725369 3.389159 2.155201 7.472925 2.150099 6.900132 1.086074 8.399630 8.149011 2.459407 8.004164 2.461981 6.995889 0.000000 7.676235 7.675313 5.254108 4.832967 7.380392 5.828255 4.599873 3.412668 6.059473 3.907335 7.047283 7.427234 2.153816 8.252378 3.398476 8.416330 1.085661 2.150754 7.867106 2.421303 9.200942 4.283858 9.451935 0.000000 3.820243 3.579065 4.767982 1.010021 3.506048 3.336811 2.120691 2.656964 4.496172 4.037301 3.833370 5.706500 2.544682 5.219401 4.960098 6.014669 3.876315 4.908129 6.629860 1.944865 5.866606 6.000568 7.083213 4.335470 0.000000 2.240311 2.855950 4.758989 1.012045 2.314659 2.803366 2.094860 3.182560 4.132283 4.388236 2.861346 5.126422 3.572858 4.198650 5.542130 5.164852 4.943065 5.779952 6.139278 3.203764 4.719958 6.489800 6.185688 5.539099 1.720223 0.000000 8.663874 8.663798 4.527075 6.085307 8.225493 6.081900 5.270922 3.872692 5.725548 3.413125 7.472889 6.900346 3.389032 8.399673 2.155428 8.149131 2.149832 1.086043 6.996115 4.252450 9.458523 2.459705 9.052938 2.480039 5.914804 6.835137 0.000000 0.8293437 0.3385894 0.2497517 -9.97585 -9.97389 -9.95220 -9.94523 -9.94110 -9.93284 -9.92604 -9.92553 -9.92101 -9.91785 -9.91744 -9.91733 -9.90960 -1.16189 -0.99048 -0.89834 -0.85770 -0.82789 -0.79271 -0.75441 -0.73582 -0.71057 -0.69103 -0.65099 -0.62054 -0.60138 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0.81066 -0.14448 -0.16316 0.21905 1.17426 0.81373 0.77193 0.30313 0.90671 0.94081 0.79595 0.06777 0.04844 0.21020 1.17426 0.81373 0.77219 0.30979 0.94365 0.90816 0.78851 -0.03384 0.20310 0.20644 1.17420 0.81377 0.76386 0.28930 0.94217 0.81807 0.87387 -0.11983 -0.06449 0.19164 1.17436 0.81395 0.75733 0.54942 0.92904 0.95762 0.74246 0.00271 0.19757 0.21368 1.17432 0.81399 0.75017 0.53522 0.92991 0.94032 0.76887 0.06959 0.14807 0.24854 1.17431 0.81400 0.75307 0.55436 0.95136 0.92282 0.77173 0.17806 0.01187 0.23471 1.17435 0.81396 0.75628 0.53343 0.92632 0.95660 0.74844 0.04175 0.14244 0.22302 1.17436 0.81411 0.75560 0.52908 0.94020 0.93469 0.75536 0.03887 0.03659 0.24049 1.17436 0.81407 0.75498 0.53037 0.93813 0.93935 0.75356 0.07532 0.06502 0.23665 1.17438 0.81409 0.75711 0.53232 0.95271 0.92499 0.74691 0.13721 -0.04779 0.23958 0.51464 0.21154 0.52244 0.26834 0.51518 0.22445 0.51552 0.21501 0.51795 0.23442 0.52013 0.23992 0.49724 0.18118 0.49338 0.17074 0.51944 0.23900 -2.0202 -0.3442 0.3548 2.0798 -92.6233 -95.7775 -110.0965 17.3501 0.9099 -0.7881 6.8758 3.7216 -10.5974 17.3501 0.9099 -0.7881 -45.2148 -6.4669 -0.5728 -11.8340 40.1272 -0.9343 -2.9383 3.6912 1.0142 -2.7985 -3360.5454 -1406.0729 -195.6539 133.9998 -7.3220 108.7126 0.1125 -1.7826 0.6920 -876.2697 -756.1515 -318.0715 1.1805 7.1908 -2.0771 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277372 0.000000 5.493001 6.095632 0.000000 2.661797 4.074285 4.278838 0.000000 1.308679 1.290121 5.098769 3.039221 0.000000 3.049399 3.678926 2.517448 2.481497 2.605166 0.000000 3.187175 4.346967 2.907993 1.373974 3.213571 1.450823 0.000000 4.579814 5.777727 2.479706 2.430662 4.652945 2.493375 1.451800 0.000000 4.431845 4.819396 1.367933 3.770861 3.875763 1.469180 2.483249 2.798319 0.000000 5.532731 6.475457 1.370614 3.745524 5.388545 2.848393 2.501337 1.448862 2.343562 0.000000 2.405155 2.384333 3.763630 3.096798 1.481575 1.453001 2.612834 3.884823 2.464810 4.286258 0.000000 5.080403 4.979101 2.361455 4.995202 4.281475 2.525185 3.813884 4.236100 1.439895 3.624384 2.814688 0.000000 5.359893 6.773121 3.753085 2.888972 5.663610 3.831587 2.534237 1.435269 4.229676 2.473306 5.136613 5.665162 0.000000 3.492115 2.740568 4.199473 4.491325 2.390210 2.508318 3.878153 4.988251 2.839732 5.066049 1.403126 2.423900 6.335337 0.000000 6.896801 7.903055 2.400274 4.922492 6.815615 4.286433 3.814344 2.493268 3.648200 1.438089 5.721920 4.759287 2.831883 6.447777 0.000000 4.726223 4.149598 3.657204 5.292588 3.729628 2.917323 4.360729 5.139257 2.471647 4.807127 2.454447 1.389501 6.566563 1.421224 6.047931 0.000000 6.725249 8.111508 4.213209 4.283326 6.998588 4.959816 3.808292 2.467774 5.037106 2.844174 6.346330 6.414941 1.395564 7.446620 2.445113 7.483640 0.000000 7.402858 8.614650 3.682462 5.138732 7.502391 5.147222 4.317181 2.865793 4.804079 2.461632 6.596973 6.033196 2.454160 7.497232 1.391634 7.261042 1.433203 0.000000 6.145569 6.051993 2.498748 5.904645 5.374493 3.485923 4.638065 4.784228 2.155325 3.868237 3.907245 1.093696 6.163829 3.435334 4.739544 2.180128 6.711852 6.100540 0.000000 5.119687 6.669777 4.674976 2.603561 5.603194 4.236257 2.801483 2.210825 4.933262 3.480756 5.363445 6.367357 1.096380 6.673761 3.927114 7.112418 2.136788 3.432126 6.983736 0.000000 3.670265 2.375325 5.292142 5.155057 2.512725 3.480845 4.757084 5.968881 3.932527 6.138108 2.150996 3.420006 7.268112 1.092999 7.530427 2.191997 8.435920 8.553342 4.354142 7.509382 0.000000 7.661240 8.519241 2.574859 5.868035 7.470423 4.874612 4.664404 3.464492 3.939271 2.165058 6.247908 4.783407 3.925300 6.773119 1.094053 6.149359 3.454429 2.181245 4.512394 5.020827 7.865399 0.000000 5.611465 4.780977 4.527582 6.368553 4.567810 4.011043 5.454359 6.199187 3.467793 5.763778 3.439596 2.167377 7.631423 2.181387 6.924282 1.093868 8.502185 8.191964 2.539726 8.200497 2.523238 6.903534 0.000000 7.429887 8.909840 5.307928 4.936585 7.812011 5.940371 4.692685 3.457582 6.111600 3.939180 7.284533 7.500794 2.161037 8.442525 3.432684 8.544580 1.095103 2.193471 7.806649 2.448845 9.403500 4.360161 9.574289 0.000000 3.475055 4.955774 4.829643 1.016800 3.989956 3.390924 2.071897 2.598571 4.550844 4.034994 4.109420 5.858196 2.508350 5.499292 4.994691 6.256050 3.853662 4.930413 6.702935 1.888696 6.162990 6.024725 7.339145 4.320181 0.000000 1.736633 3.355253 4.909275 1.027782 2.353654 2.729192 2.085182 3.344441 4.164764 4.568790 2.859658 5.210588 3.864319 4.238952 5.820405 5.254986 5.258498 6.104586 6.207980 3.499917 4.723755 6.722238 6.283937 5.884023 1.752532 0.000000 8.488964 9.704354 4.561893 6.208078 8.595380 6.214821 5.412419 3.960965 5.772841 3.457070 7.666425 6.921975 3.440314 8.521223 2.162938 8.200324 2.193198 1.095263 6.868799 4.322100 9.588433 2.529325 9.086690 2.519763 5.940489 7.178696 0.000000 0.8369143 0.3100902 0.2302212 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8001 NPrTT= 42021 LenC2= 7237 LenP2D= 24517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -813.956077342426 -813.978370203809 -0.022292861382 -812.225418419816 1.752951783993 -814.120948475233 -1.895530055417 -814.055588552313 0.065359922920 -814.270133491450 -0.214544939137 -814.323828112618 -0.053694621168 -814.342468056306 -0.018639943688 -814.344374332736 -0.001906276430 -814.344909398366 -0.000535065631 -814.344919489304 -0.000010090937 -814.344943399270 -0.000023909966 -814.344965902249 -0.000022502979 -814.344994462471 -0.000028560222 -814.345002275365 -0.000007812894 -814.344957797811 0.000044477554 -814.344957707616 0.000000090195 -814.344957659075 0.000000048542 -814.344957886014 -0.000000226939 -814.344958031077 -0.000000145063 -814.344958035118 -0.000000004041 -814.344958035818 -0.000000000700 -814.344958035863 -0.000000000045 -814.344958035869 -0.000000000006 -814.344958036 24 8.120165282854e+02 -4.390972015296e+03 1.518741849909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.94815054e-01 -1.35422715e-01 1.39605432e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008684526 -0.018958205 0.054253266 0.012008376 -0.012690515 -0.044375107 -0.008145469 0.033892151 -0.000002275 0.001381533 0.020604446 0.004076057 -0.006632192 -0.003011543 -0.013626087 0.009005914 -0.036099528 0.004235604 0.003130536 -0.052320668 0.000499017 0.003171399 -0.019768371 -0.005775516 -0.015945295 0.005403205 0.001406656 0.008780875 0.011375828 -0.001846600 0.017725290 0.039980153 -0.000518044 0.027025203 0.034303454 -0.000306920 -0.022101494 -0.012832456 0.000615090 0.012612028 -0.021939636 -0.000503308 -0.041745139 0.011431849 0.000532734 -0.018560543 0.024195918 0.000208853 0.009175931 -0.026596975 -0.000568254 -0.003466813 0.031631066 -0.000205888 -0.005529737 0.001889637 0.000112052 0.005256818 -0.004739428 0.001265288 0.004490582 -0.004606455 -0.000147333 0.003002778 0.005133416 -0.000178558 0.003424532 0.004052783 0.000035618 -0.003763688 -0.005318783 0.000196243 -0.005132344 -0.001960386 -0.000645612 0.007939447 -0.005587441 0.001224777 -0.005793053 0.002536485 0.000038250 0.054253266 0.016759284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.386254039187 -814.386280720710 -0.000026681523 -814.386278497901 0.000002222809 -814.386281011991 -0.000002514089 -814.386281013670 -0.000000001680 -814.386281048920 -0.000000035250 -814.386281049137 -0.000000000216 -814.386281049571 -0.000000000434 -814.386281049650 -0.000000000080 -814.386281049624 0.000000000026 -814.386281050 10 8.105823193148e+02 -4.327611913964e+03 1.488005309778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809074 -18.805837 -14.215845 -14.029266 -13.997163 -9.991385 -9.987196 -9.962812 -9.953934 -9.953576 -9.943231 -9.938028 -9.934796 -9.932153 -9.929712 -9.925197 -9.923628 -9.916543 -1.113309 -0.957751 -0.885780 -0.862852 -0.813195 -0.782448 -0.743615 -0.724619 -0.700099 -0.686470 -0.645182 -0.614226 -0.596023 -0.556709 -0.541615 -0.529985 -0.522328 -0.501701 -0.479017 -0.469178 -0.460672 -0.451465 -0.440844 -0.433051 -0.420131 -0.418015 -0.397537 -0.396300 -0.385981 -0.362773 -0.351565 -0.347310 -0.332560 -0.329365 -0.322202 -0.304800 -0.277065 -0.266797 -0.264589 -0.247569 -0.243395 -0.240982 -0.215312 -0.190932 -0.147786 -0.103866 -0.067443 -0.052884 -0.017667 -0.001475 0.040641 0.047705 0.071843 0.092292 0.101857 0.119082 0.120641 0.126152 0.128902 0.132690 0.144583 0.154100 0.163731 0.170400 0.176116 0.193323 0.201526 0.205693 0.214112 0.216564 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13272 0.85890 0.98226 0.94779 1.23023 1.07859 0.99112 0.40757 0.31328 0.31292 1.13277 0.85882 0.99234 0.93419 0.93752 1.29496 1.05012 0.23524 0.42373 0.32391 1.15976 0.83022 0.88389 0.78696 0.93098 1.12292 0.87036 -0.07950 0.25705 0.29485 1.15908 0.83126 0.81924 0.77495 1.03717 0.95565 1.15406 0.27008 0.16344 0.49926 1.15967 0.83050 0.89003 0.66810 0.96501 0.98789 0.94929 0.16141 0.19359 0.19849 1.17424 0.81386 0.74005 0.48053 0.87965 0.90632 0.84204 -0.16055 -0.10818 0.24182 1.17441 0.81384 0.76389 0.35894 0.93826 0.85325 0.76087 -0.10363 -0.02084 0.17856 1.17427 0.81384 0.74705 0.45400 0.89915 0.91759 0.81192 -0.14625 -0.18077 0.23532 1.17439 0.81379 0.76482 0.42587 0.88910 0.91162 0.77508 0.07571 0.03577 0.22345 1.17438 0.81378 0.76740 0.39808 0.92211 0.88826 0.77125 -0.02010 0.16201 0.21412 1.17437 0.81382 0.75932 0.42029 0.90645 0.80480 0.85550 -0.15848 -0.05046 0.20460 1.17444 0.81392 0.76297 0.55948 0.93219 0.94618 0.71333 0.01869 0.18958 0.20769 1.17436 0.81404 0.74917 0.55060 0.92199 0.92698 0.77050 0.04268 0.13771 0.25514 1.17439 0.81399 0.75661 0.58854 0.95962 0.91417 0.73495 0.15629 0.05363 0.21867 1.17440 0.81399 0.75704 0.54445 0.90905 0.95428 0.74389 0.04497 0.14016 0.22773 1.17438 0.81412 0.75373 0.55216 0.93550 0.92622 0.75706 0.02148 0.05036 0.24284 1.17441 0.81411 0.75339 0.55185 0.93011 0.92239 0.75196 0.08271 0.06050 0.23990 1.17442 0.81413 0.75626 0.54846 0.94740 0.91069 0.74480 0.12691 -0.03708 0.24329 0.51083 0.20955 0.51978 0.28554 0.50808 0.21478 0.51192 0.21934 0.51348 0.23995 0.51553 0.25182 0.49663 0.18839 0.47242 0.16834 0.51494 0.24854 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 N N N C C C C C C C C C C C C C H H H H H H H H H -0.255400 -0.183603 -0.057501 -0.664189 -0.003981 0.190197 0.282445 0.273878 -0.089603 -0.091270 0.269779 -0.318479 -0.343157 -0.370856 -0.309955 -0.227848 -0.281324 -0.229276 0.279620 0.194689 0.277140 0.268744 0.246575 0.232644 0.314979 0.359236 0.236516 0.00000 -1.10310203e+00 5.63884688e-02 -8.46927606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8038 0.1433 -0.2153 2.8157 -98.3922 -93.7619 -109.9326 18.7189 0.3399 1.0585 2.3034 6.9337 -9.2370 18.7189 0.3399 1.0585 -98.8850 -1.0125 -7.8634 -16.3924 50.1699 4.2890 2.3374 3.8271 -7.6655 1.5489 -3928.7811 -1419.0945 -157.0145 205.5940 47.6424 122.0297 37.2397 14.7882 31.0759 -936.1078 -796.1510 -321.9256 3.4910 -9.7634 -9.0721 0 -814.386281 8.059E-9 3.5E-5 1.7124936,5.1550098,-6.8675034,13.9170289,0.2527433,0.7869649 C01 [X(C13H9N3O2)] -1.103102 0.0563885 -0.0846928 @ -0.000022375 -0.000037074 0.000010875 0.000071604 -0.000014839 -0.000059434 0.000026652 -0.000030101 0.000005662 -0.000040568 -0.000115784 0.000017530 -0.000049950 0.000036966 0.000033106 0.000032940 -0.000071855 -0.000002260 -0.000036557 0.000043782 -0.000023001 -0.000008713 -0.000042582 0.000002203 -0.000050182 0.000098577 -0.000003431 -0.000029992 0.000037001 0.000006459 0.000056503 -0.000028558 -0.000010486 -0.000011628 0.000015117 0.000010577 -0.000012345 -0.000014208 0.000001808 -0.000023287 0.000111654 0.000000799 0.000038064 0.000009969 0.000003640 0.000021745 -0.000078691 0.000003362 -0.000033194 0.000033001 -0.000002024 0.000010571 -0.000051310 -0.000000235 0.000002048 -0.000001912 0.000001111 0.000010037 0.000020081 0.000004487 0.000001016 -0.000008408 0.000014921 -0.000014015 -0.000004614 0.000002908 0.000000602 0.000000845 -0.000009612 0.000002817 0.000002041 -0.000002153 0.000000156 0.000035888 -0.000022932 0.000056577 0.000048810 0.000010535 0.000001473 0.000006204 0.000005585 230.1579999999999 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146709 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1840.inp" -scrdir="/scratch/" chk=000146709-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 000146709 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000124 0.000037 0.009806 0.002499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.522495e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.6380272343 198 468 198 62 62 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277371 0.000000 5.493001 6.095632 0.000000 2.661798 4.074285 4.278838 0.000000 1.308678 1.290121 5.098769 3.039221 0.000000 3.049400 3.678927 2.517447 2.481497 2.605167 0.000000 3.187175 4.346967 2.907993 1.373973 3.213571 1.450823 0.000000 4.579814 5.777727 2.479706 2.430662 4.652945 2.493374 1.451800 0.000000 4.431845 4.819397 1.367932 3.770861 3.875764 1.469180 2.483250 2.798319 0.000000 5.532731 6.475457 1.370615 3.745523 5.388545 2.848393 2.501337 1.448861 2.343562 0.000000 2.405155 2.384332 3.763630 3.096798 1.481575 1.453002 2.612834 3.884824 2.464811 4.286258 0.000000 5.080402 4.979100 2.361455 4.995201 4.281474 2.525185 3.813884 4.236100 1.439894 3.624384 2.814687 0.000000 5.359894 6.773121 3.753085 2.888972 5.663610 3.831586 2.534237 1.435269 4.229676 2.473305 5.136613 5.665162 0.000000 3.492115 2.740568 4.199473 4.491325 2.390210 2.508318 3.878153 4.988251 2.839733 5.066049 1.403125 2.423899 6.335337 0.000000 6.896801 7.903055 2.400275 4.922491 6.815614 4.286432 3.814344 2.493268 3.648200 1.438089 5.721920 4.759287 2.831882 6.447777 0.000000 4.726223 4.149598 3.657204 5.292587 3.729629 2.917323 4.360729 5.139257 2.471647 4.807128 2.454446 1.389500 6.566563 1.421225 6.047931 0.000000 6.725249 8.111508 4.213210 4.283325 6.998588 4.959816 3.808292 2.467774 5.037106 2.844173 6.346330 6.414941 1.395564 7.446620 2.445112 7.483641 0.000000 7.402859 8.614650 3.682462 5.138732 7.502391 5.147222 4.317181 2.865794 4.804079 2.461632 6.596974 6.033197 2.454159 7.497233 1.391634 7.261043 1.433202 0.000000 6.145569 6.051993 2.498747 5.904644 5.374493 3.485922 4.638064 4.784227 2.155324 3.868237 3.907245 1.093696 6.163828 3.435334 4.739543 2.180128 6.711851 6.100540 0.000000 5.119687 6.669777 4.674977 2.603561 5.603193 4.236257 2.801483 2.210825 4.933262 3.480756 5.363446 6.367357 1.096381 6.673761 3.927114 7.112418 2.136788 3.432126 6.983736 0.000000 3.670264 2.375326 5.292141 5.155058 2.512726 3.480845 4.757083 5.968881 3.932527 6.138108 2.150995 3.420005 7.268111 1.092999 7.530426 2.191996 8.435920 8.553343 4.354141 7.509382 0.000000 7.661240 8.519241 2.574859 5.868035 7.470423 4.874612 4.664404 3.464491 3.939271 2.165058 6.247908 4.783408 3.925299 6.773119 1.094053 6.149359 3.454428 2.181246 4.512394 5.020826 7.865398 0.000000 5.611465 4.780976 4.527582 6.368553 4.567810 4.011043 5.454359 6.199187 3.467793 5.763779 3.439596 2.167377 7.631423 2.181387 6.924283 1.093867 8.502186 8.191965 2.539727 8.200497 2.523237 6.903535 0.000000 7.429887 8.909840 5.307928 4.936584 7.812010 5.940370 4.692684 3.457582 6.111600 3.939180 7.284534 7.500794 2.161037 8.442525 3.432684 8.544580 1.095103 2.193470 7.806648 2.448844 9.403499 4.360161 9.574289 0.000000 3.475056 4.955774 4.829643 1.016800 3.989956 3.390924 2.071897 2.598571 4.550844 4.034994 4.109420 5.858195 2.508351 5.499292 4.994690 6.256050 3.853662 4.930414 6.702934 1.888696 6.162990 6.024725 7.339145 4.320180 0.000000 1.736634 3.355253 4.909275 1.027782 2.353653 2.729192 2.085181 3.344441 4.164764 4.568789 2.859658 5.210587 3.864319 4.238952 5.820404 5.254986 5.258498 6.104586 6.207980 3.499917 4.723756 6.722237 6.283937 5.884022 1.752531 0.000000 8.488964 9.704354 4.561893 6.208077 8.595379 6.214821 5.412419 3.960965 5.772841 3.457070 7.666425 6.921975 3.440314 8.521223 2.162938 8.200324 2.193197 1.095262 6.868799 4.322099 9.588433 2.529325 9.086691 2.519763 5.940489 7.178695 0.000000 C13H9N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:17,18,16,13,15,12,14,8,10,9,11,6,7,4,3,5,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1s2;;s4s6;s7;s3s6;s3s8;s5s6;s9;s8;s11;s10;s12s14;s13;s15s17;s12;s13;s14;s15;s16;s17;s4;s4;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8369144 0.3100902 0.2302212 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= 8001 NPrTT= 42021 LenC2= 7237 LenP2D= 24517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -813.985661418961 -814.013954042557 -0.028292623596 -812.977002490159 1.036951552398 -813.782327949845 -0.805325459686 -814.210206015555 -0.427878065710 -814.070564261213 0.139641754342 -814.223630905433 -0.153066644221 -814.376793030628 -0.153162125195 -814.382321345702 -0.005528315074 -814.385892751513 -0.003571405811 -814.386164061908 -0.000271310395 -814.386204287129 -0.000040225221 -814.386212304207 -0.000008017078 -814.386215912843 -0.000003608636 -814.386281720433 -0.000065807591 -814.386280045511 0.000001674922 -814.386282046559 -0.000002001048 -814.386282035822 0.000000010737 -814.386282114464 -0.000000078642 -814.386282137668 -0.000000023204 -814.386282139184 -0.000000001515 -814.386282139268 -0.000000000085 -814.386282139260 0.000000000008 -814.386282139 23 8.105823297868e+02 -4.327612000260e+03 1.488005361100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022922. 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= 19701 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= 1.00D-14 1.19D-09 XBig12= 2.04D+03 3.31D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 5.41D+02 6.20D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 2.58D+00 1.44D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 1.97D-03 4.04D-03. 76 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 5.56D-07 4.64D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 6.17D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 1.18D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 419 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.071 3.619 209.536 -5.484 0.866 71.485 796.136 -89.703 636.666 -43.014 -5.558 138.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.100S 2017-07-20T15:58:41.000+02:00 -18.80907 -18.80584 -14.21584 -14.02926 -13.99716 -9.99138 -9.98720 -9.96281 -9.95393 -9.95357 -9.94324 -9.93803 -9.93480 -9.93216 -9.92971 -9.92520 -9.92363 -9.91654 -1.11331 -0.95775 -0.88578 -0.86285 -0.81320 -0.78245 -0.74362 -0.72462 -0.70010 -0.68647 -0.64518 -0.61423 -0.59602 -0.55671 -0.54162 -0.52999 -0.52233 -0.50170 -0.47902 -0.46918 -0.46067 -0.45146 -0.44084 -0.43305 -0.42013 -0.41802 -0.39754 -0.39630 -0.38598 -0.36277 -0.35157 -0.34731 -0.33256 -0.32936 -0.32220 -0.30480 -0.27706 -0.26680 -0.26459 -0.24757 -0.24339 -0.24098 -0.21531 -0.19093 -0.14779 -0.10387 -0.06744 -0.05288 -0.01766 -0.00148 0.04064 0.04770 0.07184 0.09229 0.10186 0.11908 0.12064 0.12615 0.12890 0.13269 0.14458 0.15411 0.16374 0.17041 0.17612 0.19333 0.20153 0.20570 0.21411 0.21657 0.22433 0.23211 0.24062 0.25078 0.25453 0.26458 0.27365 0.28118 0.29065 0.30057 0.30932 0.31295 0.31650 0.32804 0.33032 0.34382 0.35106 0.35191 0.35474 0.35929 0.36180 0.36331 0.37302 0.37474 0.37876 0.39093 0.40229 0.40717 0.41757 0.42376 0.43889 0.44304 0.45433 0.45938 0.47486 0.48225 0.49948 0.50368 0.52808 0.53368 0.54297 0.55313 0.56247 0.56885 0.58702 0.59687 0.60708 0.61117 0.61754 0.63176 0.64887 0.65541 0.66524 0.69367 0.70710 0.72735 0.75499 0.76583 0.78751 0.80689 0.82088 0.83394 0.85681 0.89110 0.90888 0.92438 0.93894 0.94701 0.95566 0.95866 0.97504 0.99737 1.01376 1.04565 1.05825 1.10672 1.13044 1.14247 1.16641 1.17050 1.18798 1.20503 1.22831 1.24675 1.30533 1.34510 1.41150 1.45118 1.46796 1.51593 1.54922 1.69794 22.22988 22.43377 22.50111 22.55313 22.55839 22.58826 22.61863 22.64380 22.66927 22.68293 22.73124 22.75054 22.76691 31.32480 31.48906 31.57868 41.44520 41.52775 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 N N N C C C C C C C C C C C C C H H H H H H H H H -0.255423 -0.183598 -0.057544 -0.664197 -0.003953 0.190167 0.282478 0.273829 -0.089533 -0.091196 0.269702 -0.318462 -0.343187 -0.370835 -0.309959 -0.227843 -0.281316 -0.229283 0.279620 0.194700 0.277143 0.268742 0.246581 0.232642 0.314974 0.359234 0.236517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N C C C C C C C C C C C C C -0.255423 -0.183598 -0.057544 0.010011 -0.003953 0.190167 0.282478 0.273829 -0.089533 -0.091196 0.269702 -0.038842 -0.148487 -0.093692 -0.041217 0.018739 -0.048674 0.007234 0.00000 -1.10329674e+00 4.15993614e-02 -9.07413177e-02 3.20071126e+02 3.61886832e+00 2.09535883e+02 -5.48398860e+00 8.66309303e-01 7.14854210e+01 -0.0006 -0.0003 0.0004 2.8531 3.8280 7.3173 41.1592 65.8009 86.0844 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 41.1425 65.7774 86.0842 119.9545 175.7012 220.4412 238.6119 265.3501 311.6465 339.8996 361.1922 386.8711 410.1826 431.0814 464.8275 495.1647 513.0636 529.9501 552.9923 567.7612 596.8137 621.6397 638.6234 644.2332 680.1432 694.1663 724.3845 733.3386 760.2715 771.9999 788.2048 826.9958 835.3347 867.1000 885.9492 934.6142 946.2445 953.4793 995.1449 996.1049 1025.8278 1073.2280 1111.5690 1120.8899 1141.0486 1158.4492 1168.7831 1190.6315 1202.6092 1250.5753 1279.5639 1309.8082 1332.1295 1350.0302 1373.5005 1409.4513 1422.4930 1446.0155 1456.8053 1494.1061 1524.9225 1532.0993 1554.5587 1596.4869 1623.6765 1652.9788 3117.9523 3139.8498 3155.2220 3157.7751 3173.5097 3175.2572 3187.0087 3360.3467 3636.2731 6.7621 4.7507 9.4458 4.4239 5.1615 6.9362 5.1227 6.6165 5.5219 8.6808 5.9007 4.3973 4.8134 2.2771 3.8673 3.1400 2.1125 6.7023 3.1581 4.7507 5.8829 6.7273 3.3172 6.3226 5.0353 6.4984 1.7817 2.0067 1.4507 7.4769 2.3584 2.2025 3.7259 1.7822 4.8630 1.4916 6.2258 1.3726 1.3422 1.3547 2.2426 2.4276 2.7535 3.0320 1.6743 1.4681 1.1942 2.9768 1.9739 2.0218 1.9016 4.9917 5.0679 3.2321 2.7605 4.9816 3.4114 2.5705 3.5417 4.2428 6.8034 6.1053 6.6196 6.1275 6.3420 1.2281 1.0864 1.0885 1.0873 1.0944 1.0997 1.0934 1.0985 1.0617 1.0881 0.0067 0.0121 0.0412 0.0375 0.0939 0.1986 0.1718 0.2745 0.3160 0.5909 0.4536 0.3878 0.4772 0.2493 0.4923 0.4536 0.3276 1.1090 0.5690 0.9023 1.2346 1.5317 0.7971 1.5461 1.3724 1.8449 0.5508 0.6358 0.4940 2.6255 0.8633 0.8875 1.5318 0.7895 2.2489 0.7676 3.2844 0.7352 0.7831 0.7919 1.3904 1.6474 2.0045 2.2444 1.2844 1.1608 0.9612 2.4863 1.6820 1.8630 1.8344 5.0456 5.2987 3.4707 3.0683 5.8307 4.0671 3.1667 4.4286 5.5805 9.3212 8.4437 9.4253 9.2016 9.8509 1.9770 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