Gaussian 09 GINC-KIMIK2078 CBGUSER 000254803 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5661.inp" -scrdir="/scratch/" chk=000254803.chk nprocshared=4 mem=3GB #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 000254803 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14 7 13 7 13 23 5 6 15 16 7 17 18 8 9 10 19 11 20 12 21 12 22 24 14 25 26 27 1.2038 1.2036 1.4367 1.436 1.0231 1.5352 1.504 1.1117 1.1117 1.5179 1.1101 1.1101 1.4032 1.4032 1.3974 1.0882 1.3974 1.0882 1.3985 1.0889 1.3985 1.0889 1.0879 1.505 1.0976 1.0976 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 1 1 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 13 13 13 25 25 26 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 13 23 23 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 3 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 24 24 3 14 14 25 26 27 26 27 27 125.6075 117.4291 116.9634 110.548 109.8868 109.8889 111.0817 111.0799 104.1826 110.5485 109.583 109.5834 110.5414 110.5528 105.9252 120.2023 120.2032 119.5938 122.3048 125.2204 112.4748 120.0864 120.0578 119.855 120.0863 120.0583 119.8545 120.2217 119.8372 119.9409 120.2218 119.8368 119.9412 119.7899 120.1048 120.1051 122.7157 124.4511 112.8331 112.6285 112.6274 109.6513 108.2079 106.6947 106.6942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 23 7 7 23 23 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 1 5 1 5 2 14 2 14 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 1 3 1 3 1 3 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 24 11 24 10 24 10 24 25 26 27 25 26 27 0.001 -179.9946 -179.9991 0.0053 -0.0221 179.9786 179.978 -0.0214 179.9762 -57.945 57.8829 -57.0613 65.0175 -179.1546 57.0145 179.0932 -65.0788 -89.8207 89.8722 147.9144 -32.3927 32.4457 -147.8614 0.059 -179.9456 -121.4552 58.5402 121.5814 -58.4232 179.7679 -0.5699 0.0732 179.7354 -179.768 0.569 -0.0733 -179.7363 -0.0738 179.7832 -179.7367 0.1203 0.074 -179.7833 179.7377 -0.1196 0.0739 179.8877 -179.783 0.0308 -0.074 -179.8878 179.7832 -0.0306 -118.639 118.6431 0.0027 61.3604 -61.3576 -179.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 6105 NPrTT= 31209 LenC2= 5380 LenP2D= 17974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.06D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00492 0.00700 0.00712 0.00892 0.01204 0.01208 0.01214 0.01520 0.02041 0.02081 0.02085 0.02104 0.02110 0.02116 0.02116 0.02148 0.03339 0.04193 0.04255 0.05225 0.05400 0.06985 0.07460 0.08974 0.09106 0.12714 0.12952 0.13899 0.14986 0.15999 0.15999 0.16000 0.16000 0.16005 0.16018 0.16053 0.18269 0.21852 0.21995 0.22001 0.22172 0.22719 0.23395 0.24965 0.24992 0.25099 0.27729 0.29012 0.30908 0.31843 0.32275 0.32424 0.32436 0.32597 0.32767 0.33076 0.33953 0.34092 0.34926 0.34937 0.35023 0.35035 0.35058 0.35292 0.40089 0.41626 0.41670 0.43854 0.45278 0.45845 0.45907 0.47675 0.82634 1.03017 RFO step: Lambda=-4.05200667D-07. 1 2 3 0.00092740 0.00000103 0.00000000 0.00000046 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.36544 2.36403 2.69091 2.69327 1.93616 2.92531 2.87574 2.08748 2.08751 2.90658 2.09619 2.09623 2.68179 2.68179 2.67065 2.07404 2.67067 2.07403 2.67261 2.07113 2.67260 2.07113 2.07061 2.89237 2.09009 2.09009 2.07727 2.24343 2.01866 2.02109 1.94424 1.89497 1.89491 1.93580 1.93563 1.85545 1.96072 1.91591 1.91608 1.90707 1.90752 1.85341 2.10817 2.10838 2.06625 2.16138 2.16102 1.96078 2.11057 2.08316 2.08938 2.11052 2.08322 2.08937 2.09645 2.09261 2.09410 2.09649 2.09258 2.09408 2.08608 2.09854 2.09853 2.16208 2.15678 1.96432 1.94111 1.94124 1.89686 1.88617 1.89881 1.89883 0.00123 3.14080 -3.13965 -0.00007 0.00103 -3.13992 -3.14128 0.00095 3.14142 -1.01608 1.01504 -1.00516 1.12053 -3.13154 1.00506 3.13075 -1.12132 -1.55580 1.55583 2.61447 -0.55708 0.55692 -2.61463 0.00520 -3.13438 -2.12552 1.01809 2.13644 -1.00313 3.10838 -0.04612 -0.00397 3.12473 -3.10831 0.04612 0.00403 -3.12472 0.00054 3.13394 -3.12810 0.00530 -0.00068 -3.13406 3.12803 -0.00535 0.00289 3.13616 -3.13050 0.00277 -0.00282 -3.13609 3.13055 -0.00272 -2.08916 2.09070 0.00072 1.05179 -1.05154 -3.14152 -0.00009 -0.00003 0.00019 0.00017 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00004 0.00004 0.00006 0.00003 0.00006 0.00003 0.00004 0.00002 0.00004 0.00002 0.00003 -0.00002 0.00004 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00006 -0.00014 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00013 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00019 -0.00013 0.00049 0.00051 -0.00005 -0.00011 0.00005 0.00000 0.00000 0.00013 -0.00001 -0.00001 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00004 0.00008 0.00004 0.00006 0.00013 0.00007 0.00007 0.00001 -0.00019 0.00007 0.00012 0.00017 -0.00007 -0.00009 -0.00014 -0.00013 0.00026 0.00009 0.00017 0.00014 -0.00021 -0.00037 0.00018 0.00003 0.00003 -0.00006 0.00011 0.00039 -0.00050 0.00005 -0.00006 0.00000 0.00005 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00057 -0.00055 -0.00037 -0.00036 0.00046 0.00005 0.00012 0.00011 -0.00096 0.00084 -0.00109 0.00072 0.00030 -0.00043 0.00042 -0.00031 -0.00015 -0.00024 0.00016 -0.00027 -0.00036 0.00004 -0.00004 -0.00013 0.00027 0.00007 0.00009 0.00014 0.00016 -0.00002 0.00000 0.00026 -0.00155 0.00013 -0.00168 0.00023 -0.00157 -0.00005 -0.00012 -0.00007 -0.00014 0.00005 0.00011 0.00007 0.00013 -0.00004 0.00006 0.00002 0.00013 0.00005 -0.00006 -0.00002 -0.00013 0.00016 0.00002 0.00006 -0.00009 -0.00017 -0.00002 -0.00006 0.00009 -0.00062 -0.00020 -0.00041 0.00011 0.00053 0.00032 -0.00003 -0.00003 0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00025 0.00003 0.00002 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00018 0.00003 0.00002 0.00008 0.00003 0.00003 -0.00006 -0.00005 -0.00001 0.00001 0.00010 0.00006 -0.00012 -0.00004 -0.00011 -0.00005 0.00007 0.00020 -0.00007 -0.00002 -0.00001 0.00003 0.00016 -0.00005 -0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00019 -0.00016 -0.00004 0.00020 0.00018 -0.00012 -0.00007 -0.00011 -0.00010 -0.00010 0.00050 -0.00008 0.00051 -0.00041 0.00062 -0.00043 0.00060 0.00016 0.00014 -0.00004 0.00024 0.00023 0.00005 0.00010 0.00009 -0.00009 -0.00035 -0.00006 -0.00037 -0.00008 -0.00032 -0.00003 0.00153 0.00094 0.00164 0.00105 0.00158 0.00099 0.00017 0.00022 -0.00011 -0.00006 -0.00017 -0.00022 0.00011 0.00006 -0.00011 0.00011 -0.00016 0.00006 0.00010 -0.00012 0.00015 -0.00007 0.00032 0.00007 0.00010 -0.00015 -0.00032 -0.00007 -0.00010 0.00015 0.00069 0.00051 0.00060 -0.00034 -0.00052 -0.00043 -0.00022 -0.00016 0.00057 0.00054 -0.00004 -0.00013 0.00004 0.00004 0.00004 -0.00012 0.00002 0.00001 0.00007 0.00007 0.00011 0.00007 0.00011 0.00007 0.00009 0.00006 0.00009 0.00006 0.00007 -0.00005 0.00009 0.00009 0.00009 -0.00016 0.00011 0.00006 0.00013 -0.00008 -0.00008 -0.00004 -0.00006 0.00014 0.00005 0.00006 0.00009 -0.00014 -0.00017 0.00011 0.00002 0.00002 -0.00003 0.00027 0.00034 -0.00060 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00041 -0.00059 -0.00017 -0.00018 0.00034 -0.00001 0.00001 0.00002 -0.00106 0.00133 -0.00116 0.00123 -0.00012 0.00019 -0.00001 0.00029 0.00000 -0.00010 0.00012 -0.00002 -0.00013 0.00009 0.00006 -0.00004 0.00017 -0.00027 0.00003 -0.00023 0.00008 -0.00034 -0.00003 0.00178 -0.00061 0.00177 -0.00062 0.00181 -0.00058 0.00012 0.00010 -0.00018 -0.00020 -0.00012 -0.00010 0.00018 0.00020 -0.00016 0.00017 -0.00014 0.00019 0.00015 -0.00018 0.00013 -0.00020 0.00049 0.00009 0.00016 -0.00023 -0.00048 -0.00009 -0.00015 0.00024 0.00007 0.00032 0.00019 -0.00024 0.00002 -0.00011 2.36522 2.36387 2.69148 2.69381 1.93611 2.92519 2.87578 2.08752 2.08755 2.90646 2.09621 2.09624 2.68185 2.68186 2.67076 2.07411 2.67078 2.07411 2.67269 2.07118 2.67269 2.07119 2.07069 2.89232 2.09019 2.09018 2.07736 2.24327 2.01877 2.02115 1.94436 1.89488 1.89483 1.93575 1.93557 1.85559 1.96078 1.91597 1.91616 1.90693 1.90735 1.85352 2.10819 2.10841 2.06622 2.16165 2.16136 1.96018 2.11060 2.08312 2.08939 2.11055 2.08317 2.08939 2.09643 2.09264 2.09409 2.09647 2.09261 2.09408 2.08608 2.09854 2.09853 2.16225 2.15720 1.96373 1.94094 1.94106 1.89719 1.88616 1.89882 1.89885 0.00017 -3.14105 -3.14081 0.00116 0.00092 -3.13973 -3.14129 0.00125 3.14142 -1.01618 1.01516 -1.00519 1.12040 -3.13144 1.00511 3.13070 -1.12114 -1.55608 1.55586 2.61424 -0.55700 0.55659 -2.61466 0.00699 -3.13499 -2.12374 1.01747 2.13825 -1.00372 3.10850 -0.04601 -0.00414 3.12453 -3.10843 0.04602 0.00421 -3.12452 0.00039 3.13411 -3.12824 0.00549 -0.00053 -3.13424 3.12816 -0.00555 0.00338 3.13626 -3.13035 0.00253 -0.00331 -3.13619 3.13040 -0.00248 -2.08909 2.09102 0.00090 1.05156 -1.05152 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000037 0.004014 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.374753e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14 7 13 7 13 23 5 6 15 16 7 17 18 8 9 10 19 11 20 12 21 12 22 24 14 25 26 27 1.2517 1.251 1.424 1.4252 1.0246 1.548 1.5218 1.1046 1.1047 1.5381 1.1093 1.1093 1.4191 1.4191 1.4132 1.0975 1.4133 1.0975 1.4143 1.096 1.4143 1.096 1.0957 1.5306 1.106 1.106 1.0992 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-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 7 7 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 1 1 3 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 2 2 3 13 13 13 25 25 26 3 3 3 4 4 4 4 4 4 5 5 5 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 14 14 14 13 23 23 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 3 5 5 10 19 19 11 20 20 12 21 21 12 22 22 11 24 24 3 14 14 25 26 27 26 27 27 128.539 115.6608 115.8002 111.3965 108.5737 108.5704 110.913 110.9033 106.3094 112.3412 109.7738 109.7831 109.2671 109.2928 106.1927 120.7895 120.8015 118.3875 123.8379 123.8175 112.3445 120.9269 119.3565 119.7126 120.9241 119.3595 119.7123 120.1177 119.8976 119.9831 120.1199 119.8963 119.9822 119.5234 120.2377 120.2371 123.8778 123.5747 112.5475 111.2173 111.2246 108.6818 108.0698 108.7939 108.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0 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 13 13 23 23 7 7 23 23 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 1 5 1 5 2 14 2 14 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 1 3 1 3 1 3 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 24 11 24 10 24 10 24 25 26 27 25 26 0.0703 -180.0452 -179.8885 -0.0039 0.0591 -179.9041 -179.9822 0.0546 179.9899 -58.2172 58.1576 -57.5915 64.2014 -179.4238 57.5856 179.3786 -64.2467 -89.141 89.1426 149.7978 -31.9186 31.9093 -149.8071 0.2981 -179.5865 -121.783 58.3324 122.4092 -57.4754 178.0969 -2.6422 -0.2272 179.0336 -178.0929 2.6427 0.2311 -179.0333 0.0311 179.5616 -179.2271 0.3034 -0.0388 -179.5684 179.223 -0.3066 0.1655 179.6888 -179.3646 0.1586 -0.1617 -179.685 179.3674 -0.1558 -119.7001 119.7882 0.0411 60.2632 -60.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778063 0.000000 2.315526 2.319295 0.000000 2.788232 5.364063 3.799519 0.000000 2.420918 4.405283 2.456672 1.535173 0.000000 4.279184 6.758569 4.953491 1.504015 2.497927 0.000000 1.203815 2.927132 1.436650 2.509303 1.517899 3.839970 0.000000 5.126808 7.524621 5.681802 2.520794 3.328931 1.403210 4.661440 0.000000 5.126911 7.525769 5.683141 2.520800 3.329409 1.403204 4.662094 2.425436 0.000000 6.487700 8.850135 6.903687 3.804797 4.549255 2.426457 5.965330 1.397400 2.796725 0.000000 6.487786 8.851114 6.904791 3.804804 4.549608 2.426454 5.965843 2.796722 1.397405 2.419742 0.000000 7.073654 9.446570 7.442833 4.308793 5.053036 2.804787 6.523312 2.424042 2.424043 1.398524 1.398519 0.000000 2.919961 1.203582 1.436044 5.058820 3.839970 6.316571 2.555107 7.043796 7.045169 8.300502 8.301670 8.865392 0.000000 4.387627 2.400608 2.450399 6.249729 4.865658 7.357260 3.832493 8.011868 8.013522 9.174284 9.175729 9.706391 1.504969 0.000000 2.704225 5.349335 4.080879 1.111671 2.180278 2.168106 2.735068 3.389560 2.689470 4.552930 4.059966 4.822864 5.201254 6.477807 0.000000 2.704269 5.348554 4.080116 1.111671 2.180307 2.168084 2.734730 2.689658 3.389362 4.060071 4.552772 4.822829 5.200431 6.476937 1.754196 0.000000 3.143808 4.809051 2.727177 2.175207 1.110115 2.728321 2.172299 3.725901 3.096235 4.732680 4.255903 4.953969 4.108878 4.939553 2.546810 3.097800 0.000000 3.144541 4.808866 2.726466 2.175202 1.110102 2.727826 2.172433 3.095129 3.725750 4.254798 4.732297 4.953185 4.108383 4.938797 3.097777 2.547258 1.772272 0.000000 4.940678 7.244239 5.530979 2.728468 3.407147 2.163973 4.540501 1.088190 3.413254 2.156583 3.884898 3.408480 6.813006 7.793317 3.714559 2.495633 4.063428 2.976708 0.000000 4.940880 7.246369 5.533430 2.728489 3.407983 2.163973 4.541701 3.413258 1.088190 3.884900 2.156583 3.408477 6.815537 7.796342 2.495257 3.714275 2.978069 4.063685 4.315166 0.000000 7.243874 9.539806 7.608283 4.676308 5.354892 3.412269 6.724119 2.157005 3.885652 1.088929 3.406882 2.159123 8.980159 9.807574 5.496335 4.759683 5.623841 4.897700 2.480892 4.973822 0.000000 7.244005 9.541417 7.610061 4.676314 5.355421 3.412265 6.724925 3.885649 2.157006 3.406885 1.088930 2.159121 8.982074 9.809975 4.759501 5.496116 4.898984 5.623627 4.973820 2.480884 4.306692 0.000000 3.196344 3.195043 1.023051 4.046800 2.536855 4.949269 2.112983 5.594976 5.596685 6.695713 6.697142 7.186090 2.107401 2.528964 4.470825 4.469949 2.544709 2.543294 5.507550 5.510638 7.371653 7.373958 0.000000 8.159548 10.506101 8.462427 5.396644 6.103928 3.892635 7.588205 3.409679 3.409683 2.159975 2.159973 1.087851 9.892092 10.677931 5.889843 5.889806 5.951279 5.950460 4.306049 4.306047 2.487665 2.487669 8.149853 0.000000 4.830544 3.126906 2.768672 6.430404 4.997435 7.429234 4.150268 7.906833 8.176737 9.019749 9.256716 9.642575 2.177310 1.097573 6.833014 6.599932 5.139774 4.822540 7.604606 8.096498 9.552810 9.948080 2.596070 10.578004 0.000000 4.830213 3.126918 2.768637 6.430489 4.997236 7.429437 4.150048 8.175266 7.908851 9.255513 9.021619 9.642918 2.177301 1.097578 6.600924 6.832278 4.823093 5.138573 8.093623 7.608093 9.945903 9.555750 2.596255 10.578384 1.778252 0.000000 5.031818 2.557515 3.392072 7.161192 5.846192 8.344068 4.678726 9.012030 9.013652 10.209361 10.210794 10.761188 2.144989 1.103916 7.316289 7.315410 5.961745 5.961130 8.751582 8.754557 10.836687 10.839085 3.609941 11.746159 1.766191 1.766189 0.000000 2.1835109 0.2275734 0.2231830 -9.92045 -9.91284 -9.91069 -9.90479 -9.90476 -9.90319 -9.90311 -9.90254 -9.90252 -1.00274 -0.98411 -0.85263 -0.78868 -0.73510 -0.69775 -0.68058 -0.67474 -0.61032 -0.55727 -0.55099 -0.52280 -0.52257 -0.47186 -0.45758 -0.44140 -0.43362 -0.42163 -0.40447 -0.40274 -0.38113 -0.37837 -0.37565 -0.36309 -0.35907 -0.35441 -0.34914 -0.33131 -0.31996 -0.31454 -0.29829 -0.29578 -0.25152 -0.24061 -0.23042 -0.22339 -0.19882 -0.06172 -0.03742 -0.03525 -0.00363 0.03870 0.08224 0.08894 0.09690 0.09922 0.10675 0.12503 0.12931 0.13489 0.14009 0.14872 0.15114 0.15816 0.16313 0.17453 0.17634 0.18709 0.19519 0.20350 0.21759 0.22700 0.23566 0.23869 0.24939 0.26059 0.26963 0.27087 0.28411 0.29174 0.30207 0.30761 0.31805 0.32334 0.32836 0.34040 0.34561 0.35988 0.37296 0.37778 0.38725 0.39418 0.40407 0.40701 0.41454 0.42522 0.43790 0.45164 0.47562 0.49423 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75510 -18.75280 -14.04175 -10.01959 -10.01805 -9.92045 -9.91284 -9.91069 -9.90479 -9.90476 -9.90319 -9.90311 -9.90254 -9.90252 -1.00274 -0.98411 -0.85263 -0.78868 -0.73510 -0.69775 -0.68058 -0.67474 -0.61032 -0.55727 -0.55099 -0.52280 -0.52257 -0.47186 -0.45758 -0.44140 -0.43362 -0.42163 -0.40447 -0.40274 -0.38113 -0.37837 -0.37565 -0.36309 -0.35907 -0.35441 -0.34914 -0.33131 -0.31996 -0.31454 -0.29829 -0.29578 -0.25152 -0.24061 -0.23042 -0.22339 -0.19882 -0.06172 -0.03742 -0.03525 -0.00363 0.03870 0.08224 0.08894 0.09690 0.09922 0.10675 0.12503 0.12931 0.13489 0.14009 0.14872 0.15114 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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 1.13246 0.85919 0.97846 0.83185 1.32996 1.09184 0.98594 0.39855 0.19283 0.33985 1.13247 0.85920 0.97915 0.82953 1.28927 1.13563 0.98096 0.37732 0.21934 0.34422 1.15926 0.83102 0.83086 0.74287 0.96973 0.97503 1.14954 0.11247 0.16579 0.51270 1.17422 0.81418 0.71987 0.69904 0.86121 0.88201 0.94519 0.05626 0.11499 0.29012 1.17425 0.81410 0.72477 0.66406 0.86223 0.90112 0.92571 0.09569 0.17775 0.25164 1.17438 0.81393 0.75732 0.38029 0.89244 0.77787 0.92457 -0.11828 0.13956 -0.24536 1.17455 0.81407 0.79530 0.22729 0.90544 0.85894 0.72545 0.04415 0.02854 0.14277 1.17436 0.81402 0.75207 0.53584 0.90559 0.79263 0.93297 0.11251 0.22981 0.17425 1.17436 0.81402 0.75207 0.53586 0.90551 0.79269 0.93297 0.11188 0.23025 0.17453 1.17439 0.81412 0.75609 0.50840 0.90336 0.77819 0.93858 0.05047 0.21205 0.09578 1.17439 0.81412 0.75610 0.50839 0.90344 0.77812 0.93856 0.05121 0.21147 0.09561 1.17438 0.81415 0.75478 0.52036 0.91792 0.78841 0.91649 0.16058 0.23029 -0.03011 1.17454 0.81416 0.79898 0.20993 0.84650 0.91579 0.73019 0.07578 0.03949 0.14586 1.17415 0.81428 0.72564 0.71723 0.93001 0.89747 0.93047 0.23964 0.18307 0.20555 0.50840 0.25426 0.50840 0.25429 0.50727 0.23781 0.50728 0.23784 0.52013 0.23806 0.52012 0.23805 0.51968 0.25144 0.51968 0.25144 0.49774 0.18794 0.51955 0.24790 0.50731 0.24990 0.50731 0.24989 0.50335 0.22900 1.8385 -5.7851 -0.0167 6.0702 -87.7540 -86.0006 -76.0492 17.6685 0.0344 -0.0021 -4.4861 -2.7326 7.2187 17.6685 0.0344 -0.0021 61.6051 0.5361 0.4986 -7.6842 -94.4188 -0.1307 12.2392 4.1882 0.1196 -0.2765 -5485.4198 -459.0433 -322.6436 162.1783 -3.9226 -4.9819 -0.0646 -4.1567 -0.2803 -1034.1247 -922.5154 -132.2370 0.0479 -1.2589 -23.4696 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920500 0.000000 2.362123 2.363031 0.000000 2.850252 5.518190 3.830631 0.000000 2.464878 4.500738 2.461451 1.548009 0.000000 4.360205 6.917494 4.997030 1.521774 2.535932 0.000000 1.251738 3.010688 1.423970 2.563629 1.538095 3.909916 0.000000 5.227254 7.692188 5.734028 2.557479 3.379892 1.419140 4.744784 0.000000 5.225151 7.694947 5.738378 2.557635 3.380068 1.419144 4.745122 2.437814 0.000000 6.603356 9.018672 6.958505 3.859926 4.611008 2.464296 6.057532 1.413248 2.820412 0.000000 6.601678 9.021008 6.962063 3.860017 4.611102 2.464276 6.057773 2.820361 1.413258 2.443705 0.000000 7.198129 9.619601 7.502330 4.373644 5.121678 2.852268 6.622189 2.450164 2.450198 1.414283 1.414281 0.000000 3.009908 1.250990 1.425217 5.117920 3.850865 6.374540 2.566679 7.106143 7.111057 8.357811 8.361967 8.924553 0.000000 4.493704 2.454675 2.459030 6.282931 4.853457 7.372647 3.846261 8.021271 8.029565 9.164124 9.171359 9.692547 1.530577 0.000000 2.753392 5.509868 4.100822 1.104649 2.169317 2.176265 2.774249 3.421746 2.720224 4.607512 4.112180 4.887130 5.264624 6.521498 0.000000 2.756744 5.507405 4.096640 1.104661 2.169283 2.176152 2.774156 2.719787 3.421799 4.111753 4.607429 4.886858 5.260075 6.514291 1.768017 0.000000 3.176344 4.869557 2.713559 2.188293 1.109258 2.771627 2.173051 3.777959 3.154003 4.797124 4.321608 5.025538 4.086599 4.886952 2.531979 3.090004 0.000000 3.179832 4.867249 2.707523 2.188429 1.109278 2.771310 2.173397 3.153573 3.777481 4.321011 4.796406 5.024799 4.081086 4.877508 3.090128 2.532393 1.774045 0.000000 5.035765 7.413739 5.589098 2.759035 3.459066 2.178462 4.623606 1.097534 3.433512 2.177026 3.917822 3.442330 6.883893 7.819233 3.741770 2.514739 4.116514 3.039919 0.000000 5.031932 7.418890 5.597095 2.759343 3.459422 2.178497 4.624278 3.433530 1.097531 3.917870 2.177030 3.442350 6.892976 7.834426 2.515399 3.742063 3.040174 4.116207 4.341795 0.000000 7.361087 9.705536 7.663738 4.734016 5.419381 3.453727 6.817268 2.177747 3.916367 1.095993 3.438311 2.179598 9.035190 9.791625 5.555064 4.813739 5.691553 4.967532 2.503546 5.013794 0.000000 7.358420 9.709398 7.669476 4.734160 5.419523 3.453710 6.817651 3.916319 2.177744 3.438308 1.095995 2.179589 9.042022 9.803653 4.814274 5.555071 4.968083 5.690788 5.013750 2.503530 4.346176 0.000000 3.229838 3.231527 1.024570 4.031387 2.502665 4.942102 2.083510 5.592747 5.599474 6.692388 6.697977 7.185958 2.086163 2.506632 4.444488 4.438483 2.495767 2.485079 5.516695 5.528880 7.370270 7.379282 0.000000 8.291279 10.679608 8.524606 5.469353 6.178884 3.947981 7.692095 3.444083 3.444106 2.182105 2.182097 1.095721 9.949542 10.654936 5.963301 5.963013 6.029343 6.028551 4.347919 4.347921 2.513795 2.513770 8.151911 0.000000 4.900017 3.176914 2.754379 6.404004 4.935489 7.379459 4.126108 7.845283 8.127979 8.933935 9.183726 9.554312 2.188899 1.106028 6.818696 6.574334 5.044182 4.707552 7.561581 8.075922 9.459426 9.875695 2.548802 10.479054 0.000000 4.901973 3.177447 2.754379 6.408079 4.936273 7.383062 4.126941 8.121964 7.858305 9.178447 8.945362 9.557124 2.188989 1.106026 6.587705 6.815844 4.717811 5.032613 8.062528 7.582943 9.864879 9.476412 2.548089 10.481634 1.790381 0.000000 5.136014 2.574506 3.385145 7.204721 5.835486 8.369285 4.689038 9.031567 9.039603 10.208428 10.215515 10.756136 2.151475 1.099246 7.375088 7.368169 5.908312 5.899912 8.787048 8.801800 10.828831 10.840701 3.579168 11.730617 1.793046 1.793058 0.000000 2.0453421 0.2236076 0.2181500 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= 163 163 163 163 163 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 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= 6105 NPrTT= 31209 LenC2= 5372 LenP2D= 17905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.005487356685 -630.846473695082 0.159013661603 -631.254537325165 -0.408063630083 -631.348793440339 -0.094256115174 -631.356518755342 -0.007725315003 -631.362278139018 -0.005759383676 -631.362405560931 -0.000127421913 -631.362410994139 -0.000005433208 -631.362412949057 -0.000001954917 -631.362353868900 0.000059080157 -631.362354015179 -0.000000146279 -631.362354062198 -0.000000047019 -631.362354196557 -0.000000134359 -631.362354209939 -0.000000013382 -631.362354210565 -0.000000000627 -631.362354210611 -0.000000000045 -631.362354210617 -0.000000000006 -631.362354211 17 6.289387654753e+02 -3.079443190245e+03 1.015631725875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23307675e-01 -2.27602651e+00 -6.58121943e-03 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011075209 0.071997599 0.000207848 -0.033294665 0.065899390 0.000179525 -0.000547857 -0.000161928 -0.000000966 -0.002075429 0.012183916 0.000041999 0.005627969 -0.002765609 -0.000015163 -0.008013624 0.008131276 0.000012641 -0.000456818 -0.071351232 -0.000221667 -0.000808894 -0.000330607 0.003648479 -0.000786961 -0.000301569 -0.003660142 0.004778897 -0.002808090 0.009859306 0.004819400 -0.002729554 -0.009861085 0.009490312 -0.003919382 0.000004298 0.037612127 -0.053391101 -0.000131634 -0.016336172 -0.009584135 -0.000055722 -0.000354857 -0.004625402 0.001381812 -0.000359255 -0.004627389 -0.001412185 -0.001480347 0.000610232 0.000531378 -0.001498030 0.000601137 -0.000523940 -0.003127118 0.001985044 0.004726655 -0.003106416 0.002026824 -0.004720378 0.002575021 -0.000912502 0.004161093 0.002592514 -0.000877843 -0.004157900 0.000752854 -0.000261277 -0.000003831 0.005104116 -0.001864351 0.000002593 0.003884724 -0.002665333 0.004009498 0.003892813 -0.002640894 -0.004014928 0.002190905 0.002382777 0.000012417 0.071997599 0.016283237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.372637836905 -631.372660223372 -0.000022386467 -631.372657365924 0.000002857448 -631.372660562401 -0.000003196477 -631.372660647697 -0.000000085297 -631.372660650786 -0.000000003088 -631.372660650922 -0.000000000136 -631.372660650973 -0.000000000051 -631.372660650974 -0.000000000001 -631.372660651 9 6.282398582690e+02 -3.058429781756e+03 1.005497284063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757316 -18.756382 -14.055746 -10.026312 -10.024223 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|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 1.13255 0.85912 0.98166 0.85520 1.33104 1.05495 0.98154 0.41888 0.20951 0.35258 1.13256 0.85912 0.98246 0.85332 1.26137 1.12692 0.97741 0.37922 0.25251 0.35586 1.15925 0.83103 0.83216 0.73293 0.97319 0.97981 1.14746 0.09577 0.16326 0.50129 1.17424 0.81419 0.72109 0.69768 0.84980 0.88107 0.95073 0.05470 0.11664 0.28565 1.17427 0.81412 0.72434 0.67085 0.85223 0.89785 0.92517 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.177033 -0.180756 -0.416152 -0.545795 -0.581956 0.489255 0.284126 -0.412611 -0.412690 -0.227681 -0.227635 -0.242226 0.247856 -0.795979 0.237660 0.237263 0.252972 0.252413 0.234257 0.234327 0.225409 0.225417 0.322394 0.228770 0.238230 0.238167 0.272000 0.00000 8.76704761e-01 -2.39996807e+00 -5.34903633e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2284 -6.1001 -0.0014 6.4944 -90.8013 -86.7608 -76.2045 18.5222 -0.0571 -0.0035 -6.2124 -2.1719 8.3844 18.5222 -0.0571 -0.0035 87.9883 -3.1057 0.7491 -4.8906 -102.2903 0.2082 14.4875 3.3533 0.2554 -0.4299 -5713.5640 -502.7353 -326.8116 185.1992 -6.5515 15.3896 0.8875 -4.7018 0.3870 -1054.7043 -939.5526 -138.6211 0.2090 -1.4533 -18.5312 0 -631.3726607 6.878E-9 6.98E-5 -4.6188001,-1.6147865,6.2335866,13.7707909,-0.042462,-0.0025871 C01 [X(C11H13N1O2)] 0.8767048 -2.3999681 -0.0005349 @ 0.000032380 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-0.000002064 178.12319999999994 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000254803 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6125.inp" -scrdir="/scratch/" chk=000254803-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 000254803 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000317 0.000071 0.110419 0.032619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.087457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.3199636858 166 388 166 51 51 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920500 0.000000 2.362123 2.363032 0.000000 2.850253 5.518190 3.830632 0.000000 2.464878 4.500738 2.461451 1.548009 0.000000 4.360205 6.917495 4.997030 1.521774 2.535932 0.000000 1.251739 3.010688 1.423969 2.563630 1.538095 3.909916 0.000000 5.227254 7.692189 5.734028 2.557479 3.379893 1.419140 4.744785 0.000000 5.225151 7.694948 5.738378 2.557635 3.380068 1.419145 4.745123 2.437814 0.000000 6.603356 9.018672 6.958505 3.859925 4.611007 2.464296 6.057532 1.413248 2.820412 0.000000 6.601679 9.021009 6.962063 3.860018 4.611103 2.464276 6.057774 2.820362 1.413259 2.443704 0.000000 7.198129 9.619601 7.502329 4.373644 5.121678 2.852267 6.622190 2.450164 2.450198 1.414283 1.414280 0.000000 3.009908 1.250990 1.425217 5.117920 3.850865 6.374540 2.566678 7.106143 7.111057 8.357810 8.361967 8.924553 0.000000 4.493704 2.454674 2.459030 6.282931 4.853457 7.372648 3.846261 8.021271 8.029565 9.164124 9.171359 9.692546 1.530577 0.000000 2.753392 5.509868 4.100822 1.104649 2.169316 2.176265 2.774249 3.421746 2.720224 4.607511 4.112181 4.887130 5.264624 6.521497 0.000000 2.756744 5.507405 4.096640 1.104662 2.169284 2.176152 2.774156 2.719788 3.421800 4.111753 4.607430 4.886859 5.260075 6.514291 1.768017 0.000000 3.176344 4.869557 2.713559 2.188293 1.109258 2.771627 2.173051 3.777960 3.154003 4.797124 4.321608 5.025537 4.086599 4.886952 2.531979 3.090004 0.000000 3.179832 4.867249 2.707522 2.188429 1.109279 2.771311 2.173397 3.153574 3.777482 4.321011 4.796407 5.024799 4.081086 4.877508 3.090129 2.532394 1.774045 0.000000 5.035765 7.413740 5.589098 2.759035 3.459066 2.178461 4.623607 1.097533 3.433512 2.177025 3.917822 3.442329 6.883893 7.819233 3.741770 2.514739 4.116513 3.039919 0.000000 5.031933 7.418891 5.597095 2.759343 3.459422 2.178497 4.624279 3.433530 1.097532 3.917870 2.177031 3.442350 6.892976 7.834426 2.515400 3.742064 3.040174 4.116207 4.341795 0.000000 7.361087 9.705537 7.663738 4.734016 5.419382 3.453727 6.817269 2.177747 3.916366 1.095993 3.438310 2.179598 9.035191 9.791625 5.555065 4.813740 5.691553 4.967532 2.503545 5.013794 0.000000 7.358420 9.709398 7.669476 4.734159 5.419523 3.453709 6.817651 3.916319 2.177744 3.438308 1.095995 2.179588 9.042022 9.803653 4.814274 5.555071 4.968083 5.690788 5.013749 2.503529 4.346175 0.000000 3.229838 3.231528 1.024570 4.031387 2.502665 4.942101 2.083509 5.592747 5.599474 6.692387 6.697977 7.185957 2.086163 2.506633 4.444487 4.438483 2.495767 2.485078 5.516694 5.528880 7.370270 7.379282 0.000000 8.291280 10.679608 8.524606 5.469353 6.178885 3.947981 7.692095 3.444083 3.444105 2.182106 2.182097 1.095722 9.949543 10.654936 5.963301 5.963013 6.029343 6.028552 4.347919 4.347922 2.513794 2.513770 8.151911 0.000000 4.900018 3.176914 2.754380 6.404004 4.935489 7.379459 4.126108 7.845284 8.127980 8.933935 9.183726 9.554312 2.188899 1.106029 6.818696 6.574335 5.044183 4.707552 7.561581 8.075923 9.459426 9.875695 2.548803 10.479055 0.000000 4.901973 3.177446 2.754379 6.408079 4.936273 7.383062 4.126940 8.121964 7.858306 9.178447 8.945363 9.557124 2.188989 1.106025 6.587704 6.815844 4.717811 5.032613 8.062528 7.582943 9.864879 9.476412 2.548089 10.481634 1.790381 0.000000 5.136014 2.574505 3.385145 7.204721 5.835486 8.369286 4.689038 9.031568 9.039603 10.208428 10.215516 10.756135 2.151475 1.099245 7.375087 7.368169 5.908312 5.899912 8.787048 8.801800 10.828831 10.840700 3.579168 11.730617 1.793046 1.793058 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,10,11,8,9,4,5,13,6,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s6;s6;s8;s9;s10s11;s2s3;s13;s4;s4;s5;s5;s8;s9;s10;s11;s3;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0453420 0.2236075 0.2181500 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= 6105 NPrTT= 31209 LenC2= 5372 LenP2D= 17905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.14D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.011995254019 -630.745604117693 0.266391136326 -631.234031491162 -0.488427373469 -631.364024717670 -0.129993226508 -631.369594844825 -0.005570127155 -631.372495507917 -0.002900663092 -631.372590621831 -0.000095113915 -631.372615282170 -0.000024660339 -631.372618765909 -0.000003483739 -631.372666337205 -0.000047571297 -631.372666514432 -0.000000177227 -631.372666501528 0.000000012903 -631.372666643656 -0.000000142127 -631.372666662603 -0.000000018947 -631.372666663870 -0.000000001268 -631.372666663932 -0.000000000062 -631.372666663928 0.000000000004 -631.372666663943 -0.000000000015 -631.372666664 18 6.282398321742e+02 -3.058429703447e+03 1.005497240923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407304. 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= 13861 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= 6.98D-15 1.19D-09 XBig12= 2.42D+02 7.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 6.60D+01 1.64D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.18D-01 6.89D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 1.36D-04 1.65D-03. 52 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.58D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.18D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 5.56D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.400 15.257 102.384 0.338 -0.313 108.412 262.378 55.099 201.285 1.058 -0.731 212.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.300S 2018-02-13T22:47:55.000+01:00 -18.75732 -18.75638 -14.05575 -10.02631 -10.02422 -9.92602 -9.91938 -9.91777 -9.91033 -9.91030 -9.90901 -9.90820 -9.90818 -9.90760 -0.97949 -0.95820 -0.86265 -0.78237 -0.73284 -0.69908 -0.67711 -0.67328 -0.61495 -0.56378 -0.54933 -0.52982 -0.52354 -0.46764 -0.45489 -0.44063 -0.43158 -0.41960 -0.40634 -0.40035 -0.38044 -0.37642 -0.37629 -0.36245 -0.35960 -0.35744 -0.34631 -0.32655 -0.31763 -0.31402 -0.30118 -0.29760 -0.25466 -0.23553 -0.22958 -0.22365 -0.20093 -0.07571 -0.04180 -0.04049 -0.01372 0.03015 0.07941 0.08377 0.09063 0.09609 0.10230 0.11907 0.12537 0.13212 0.13886 0.14349 0.14951 0.15626 0.15639 0.16503 0.16732 0.18204 0.18709 0.19677 0.21058 0.22529 0.22873 0.23826 0.24357 0.25716 0.26082 0.26869 0.28299 0.28594 0.29647 0.30358 0.31650 0.31685 0.31957 0.33832 0.34203 0.35409 0.36163 0.36867 0.37047 0.39049 0.40053 0.40056 0.40760 0.41331 0.43158 0.45142 0.46450 0.48309 0.48343 0.49013 0.50384 0.51097 0.52155 0.56426 0.56840 0.57206 0.60551 0.60715 0.62716 0.64128 0.65919 0.67872 0.72964 0.73071 0.74519 0.76316 0.78975 0.79397 0.79550 0.83574 0.84557 0.90174 0.91096 0.91553 0.92939 0.96847 0.97930 1.01042 1.02975 1.03491 1.04218 1.05173 1.07541 1.09926 1.10553 1.14963 1.17182 1.19873 1.21959 1.29089 1.31178 1.32624 1.40942 1.49794 1.63072 1.66676 22.31676 22.38409 22.41421 22.53013 22.54954 22.58968 22.60576 22.64747 22.67023 22.67053 22.77319 31.45093 41.52083 41.53047 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 C C C C C C C C C C C H H H H H H H H H H H H H -0.177042 -0.180752 -0.416167 -0.545822 -0.581968 0.489259 0.284150 -0.412605 -0.412689 -0.227675 -0.227637 -0.242219 0.247849 -0.795977 0.237668 0.237269 0.252975 0.252418 0.234257 0.234321 0.225404 0.225420 0.322399 0.228767 0.238230 0.238167 0.272000 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 O O N C C C C C C C C C C C -0.177042 -0.180752 -0.093768 -0.070885 -0.076575 0.489259 0.284150 -0.178349 -0.178368 -0.002271 -0.002217 -0.013451 0.247849 -0.047580 0.00000 8.51747082e-01 2.40871654e+00 3.14412151e-02 1.75399796e+02 1.52573354e+01 1.02383514e+02 3.38026058e-01 -3.13194752e-01 1.08411968e+02 -34.6147 -5.7017 -0.0006 -0.0005 0.0004 2.0972 7.1955 11.7041 24.2469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4278 7.6169 24.0078 32.7358 53.6187 65.7767 125.3702 128.8413 212.8031 231.9576 324.8471 336.7897 377.4849 403.3663 495.7958 528.1622 534.1594 564.6737 594.9713 618.1601 676.7949 698.2874 709.2542 759.1360 782.8045 818.5270 854.1074 878.8307 893.8399 922.9457 976.1408 989.7322 992.3208 994.0975 999.7219 1026.5063 1033.1814 1056.6285 1082.6544 1131.3098 1140.3982 1172.1659 1186.5359 1201.8174 1217.0545 1270.1654 1271.6087 1326.6528 1342.6424 1376.4042 1382.0344 1418.4238 1440.1702 1440.3322 1458.1862 1467.1901 1471.0670 1484.4920 1593.0594 1615.0950 1652.1585 1685.9502 2967.7644 2987.8306 3014.0766 3017.4588 3073.4563 3074.8443 3114.2347 3114.5237 3131.5525 3136.8247 3143.6896 3162.3706 3507.1817 2.7652 3.8127 1.1259 4.3362 4.6270 4.1670 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