Gaussian 09 GINC-KIMIK2075 CBGUSER 000092191 EM64L-G09RevD.01 20-Jun-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 160.0865 0 1 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32212.inp" -scrdir="/scratch/" chk=000092191.chk nprocshared=4 mem=3GB #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 000092191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 24 10 11 6 9 18 11 25 26 7 10 13 8 14 15 11 16 17 12 19 20 21 22 23 1.3594 0.9809 1.2243 1.2288 1.4626 1.4545 1.0197 1.3759 1.015 1.0145 1.538 1.518 1.0986 1.5333 1.0981 1.0985 1.5136 1.0963 1.0962 1.5166 1.0968 1.094 1.0953 1.0955 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 11 11 25 4 4 4 7 7 10 6 6 6 8 8 14 7 7 7 11 11 16 4 4 4 12 12 19 1 1 2 3 3 5 9 9 9 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 9 18 18 25 26 26 7 10 13 10 13 13 8 14 15 14 15 15 11 16 17 16 17 17 12 19 20 19 20 20 2 6 6 5 8 8 21 22 23 22 23 23 111.8434 110.7265 109.6781 109.8431 122.2144 121.0216 116.7638 111.6416 108.2378 108.3176 113.2671 107.4312 107.7698 116.27 108.6903 108.4475 108.3247 108.7276 105.8965 114.0438 110.1193 109.786 107.2116 107.8637 107.5821 110.1438 110.3898 113.1539 108.5577 106.8678 107.5558 122.493 112.0174 125.4843 123.8989 122.2676 113.8267 111.2349 111.3348 110.248 108.2289 107.8878 107.7692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 9 9 9 18 18 18 6 6 6 18 18 18 25 25 26 26 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 4 4 4 19 19 19 20 20 20 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 6 7 10 13 7 10 13 12 19 20 12 19 20 3 8 3 8 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 -0.2943 -179.4961 175.1121 -59.5644 57.0238 53.7283 179.0518 -64.36 179.9316 -60.2007 60.3927 -58.782 61.0857 -178.3209 -179.5968 -0.5293 0.5665 179.634 57.698 -179.815 -65.1281 -64.7888 57.6982 172.3851 176.3161 -61.1969 53.49 144.5921 -34.581 -91.0496 89.7773 27.6501 -151.523 -175.2968 -54.7324 63.5405 62.0247 -177.4109 -59.138 -52.6171 67.9473 -173.7799 -0.9158 179.9996 -123.0915 57.8239 121.3083 -57.7763 -60.6914 60.1098 179.6672 178.3375 -60.8613 58.6961 62.5982 -176.6005 -57.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4690 LenP2D= 15939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.94D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00151 0.00459 0.00508 0.00543 0.00845 0.00918 0.01970 0.02000 0.02014 0.02210 0.03447 0.03609 0.04027 0.04385 0.04536 0.04854 0.05198 0.05266 0.05390 0.05658 0.05661 0.05736 0.06287 0.08305 0.09031 0.09217 0.12010 0.12237 0.12646 0.13118 0.14834 0.15890 0.16004 0.16017 0.16079 0.16188 0.17538 0.18971 0.21587 0.21827 0.22170 0.22994 0.24614 0.24936 0.25212 0.26411 0.28425 0.29501 0.30362 0.30982 0.31435 0.33822 0.33871 0.33931 0.33979 0.34133 0.34164 0.34200 0.34262 0.34325 0.35068 0.36248 0.38455 0.44110 0.45152 0.45274 0.48051 0.50109 0.51144 0.86541 0.91085 RFO step: Lambda=-2.15157085D-07. 1 2 0.00112719 0.00000081 0.00000072 0.00000043 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 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 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 2.66175 1.88136 2.35835 2.39628 2.77084 2.79561 1.94392 2.61953 1.92441 1.92722 2.94425 2.89776 2.11247 2.91678 2.08590 2.09228 2.89723 2.09590 2.09079 2.90604 2.11521 2.08896 2.08595 2.09266 2.08720 1.90107 2.04406 1.93594 1.95902 2.12846 2.07030 2.08400 1.91808 1.94036 1.98241 1.90420 1.87144 1.84395 1.97002 1.90426 1.89290 1.93773 1.88708 1.86852 1.95049 1.88569 1.94422 1.88700 1.93031 1.86248 1.92653 1.95730 1.88593 1.91284 1.90908 1.87070 2.12260 1.91421 2.24617 2.12138 2.14908 2.01233 1.92325 1.94300 1.93214 1.88838 1.89567 1.87988 -0.01218 3.10927 3.03421 -1.13899 0.93790 0.75442 2.86441 -1.34188 -3.08374 -0.94545 1.11254 -0.81472 1.32357 -2.90162 3.13934 0.02689 0.02915 -3.08330 1.06507 -3.05509 -1.02549 -1.06655 1.09648 3.12607 -3.05571 -0.89269 1.13691 2.84281 -0.32075 -1.32224 1.79737 0.68473 -2.47883 -2.70974 -0.63588 1.40442 1.42897 -2.78037 -0.74006 -0.61582 1.45803 -2.78486 0.49194 -2.67931 -1.58114 1.53080 2.66874 -0.50251 -1.02019 1.07510 -3.11757 3.09886 -1.08904 1.00148 1.05265 -3.13524 -1.04473 0.00024 0.00000 -0.00022 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00023 0.00000 -0.00009 0.00004 -0.00017 0.00004 -0.00006 -0.00004 -0.00002 -0.00001 0.00016 -0.00010 -0.00005 -0.00003 -0.00005 -0.00003 -0.00022 -0.00001 0.00004 -0.00006 -0.00009 -0.00002 -0.00003 -0.00001 -0.00004 -0.00009 -0.00005 0.00028 -0.00002 0.00009 -0.00017 0.00008 0.00007 0.00008 0.00001 -0.00010 -0.00013 0.00005 -0.00003 -0.00002 -0.00001 0.00005 0.00007 -0.00007 0.00011 -0.00005 -0.00008 0.00024 -0.00012 -0.00011 0.00002 -0.00013 0.00008 0.00005 -0.00004 0.00002 -0.00009 -0.00003 0.00012 -0.00009 -0.00005 0.00014 0.00000 -0.00002 0.00006 0.00000 -0.00001 -0.00003 -0.00012 -0.00009 -0.00005 -0.00008 0.00006 -0.00026 -0.00029 -0.00016 -0.00012 -0.00012 -0.00013 0.00023 0.00023 0.00023 -0.00033 -0.00010 -0.00038 -0.00016 0.00043 0.00046 0.00037 0.00035 0.00038 0.00029 0.00041 0.00044 0.00034 0.00011 0.00014 0.00018 0.00021 0.00001 0.00005 -0.00016 0.00017 -0.00003 -0.00015 0.00018 -0.00002 -0.00014 0.00019 -0.00002 -0.00010 -0.00033 -0.00026 -0.00050 -0.00021 -0.00044 -0.00019 -0.00020 -0.00021 -0.00007 -0.00009 -0.00010 -0.00010 -0.00012 -0.00013 0.00045 0.00001 -0.00021 0.00002 -0.00010 -0.00005 -0.00005 0.00005 0.00001 0.00005 0.00008 0.00003 0.00009 0.00016 0.00004 -0.00003 0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00002 0.00004 0.00002 0.00007 0.00014 0.00025 0.00029 0.00005 0.00017 0.00002 -0.00020 -0.00001 0.00009 0.00003 0.00011 -0.00011 -0.00011 0.00018 -0.00020 0.00005 -0.00002 -0.00013 0.00013 0.00019 0.00002 -0.00008 -0.00035 0.00023 -0.00003 0.00001 0.00007 0.00006 -0.00005 -0.00009 0.00001 -0.00010 0.00001 0.00009 -0.00018 0.00012 0.00006 0.00014 0.00013 -0.00010 -0.00007 -0.00005 -0.00005 0.00029 0.00052 0.00006 0.00025 0.00019 -0.00055 -0.00036 -0.00042 -0.00082 -0.00083 -0.00074 -0.00009 -0.00010 -0.00001 -0.00013 -0.00013 0.00046 0.00047 -0.00121 -0.00126 -0.00119 -0.00138 -0.00143 -0.00136 -0.00125 -0.00130 -0.00123 0.00073 0.00097 0.00085 0.00109 0.00071 0.00096 0.00056 0.00026 0.00019 0.00071 0.00041 0.00033 0.00065 0.00034 0.00027 0.00266 0.00265 0.00274 0.00274 0.00286 0.00285 -0.00052 -0.00043 -0.00048 -0.00058 -0.00049 -0.00053 -0.00051 -0.00042 -0.00046 0.00067 0.00000 -0.00030 0.00006 -0.00028 -0.00001 -0.00011 0.00001 0.00000 0.00004 0.00024 -0.00008 0.00004 0.00013 -0.00001 -0.00005 -0.00021 0.00005 0.00000 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00004 0.00021 0.00058 0.00003 0.00025 -0.00015 -0.00012 0.00006 0.00017 0.00004 0.00002 -0.00024 -0.00006 0.00015 -0.00022 0.00004 0.00003 -0.00006 0.00006 0.00030 -0.00003 -0.00016 -0.00010 0.00011 -0.00014 0.00003 -0.00006 0.00013 0.00000 -0.00013 0.00003 -0.00019 -0.00001 0.00021 -0.00027 0.00007 0.00020 0.00014 0.00010 -0.00004 -0.00007 -0.00007 -0.00008 0.00017 0.00043 0.00000 0.00018 0.00024 -0.00081 -0.00064 -0.00057 -0.00094 -0.00096 -0.00087 0.00015 0.00013 0.00021 -0.00046 -0.00023 0.00008 0.00031 -0.00077 -0.00079 -0.00082 -0.00103 -0.00105 -0.00108 -0.00084 -0.00086 -0.00089 0.00083 0.00111 0.00103 0.00130 0.00073 0.00100 0.00040 0.00043 0.00015 0.00056 0.00059 0.00031 0.00050 0.00053 0.00026 0.00256 0.00232 0.00248 0.00224 0.00265 0.00241 -0.00071 -0.00063 -0.00069 -0.00065 -0.00058 -0.00063 -0.00061 -0.00054 -0.00059 2.66242 1.88136 2.35805 2.39634 2.77057 2.79560 1.94381 2.61954 1.92440 1.92726 2.94449 2.89768 2.11252 2.91691 2.08589 2.09222 2.89702 2.09595 2.09080 2.90598 2.11518 2.08893 2.08596 2.09267 2.08722 1.90112 2.04426 1.93651 1.95905 2.12872 2.07015 2.08389 1.91814 1.94053 1.98245 1.90421 1.87120 1.84388 1.97017 1.90404 1.89294 1.93775 1.88702 1.86858 1.95079 1.88566 1.94406 1.88690 1.93042 1.86234 1.92655 1.95724 1.88606 1.91285 1.90895 1.87073 2.12241 1.91420 2.24638 2.12111 2.14915 2.01253 1.92339 1.94310 1.93211 1.88831 1.89560 1.87980 -0.01201 3.10970 3.03421 -1.13882 0.93814 0.75361 2.86377 -1.34246 -3.08468 -0.94641 1.11167 -0.81457 1.32370 -2.90141 3.13888 0.02666 0.02923 -3.08299 1.06430 -3.05589 -1.02631 -1.06758 1.09542 3.12500 -3.05655 -0.89355 1.13602 2.84365 -0.31964 -1.32122 1.79868 0.68546 -2.47783 -2.70933 -0.63545 1.40457 1.42953 -2.77978 -0.73976 -0.61532 1.45856 -2.78460 0.49449 -2.67700 -1.57865 1.53304 2.67139 -0.50010 -1.02090 1.07447 -3.11826 3.09821 -1.08961 1.00084 1.05204 -3.13578 -1.04532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000033 0.004783 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.699716e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 24 10 11 6 9 18 11 25 26 7 10 13 8 14 15 11 16 17 12 19 20 21 22 23 1.4085 0.9956 1.248 1.2681 1.4663 1.4794 1.0287 1.3862 1.0184 1.0198 1.558 1.5334 1.1179 1.5435 1.1038 1.1072 1.5331 1.1091 1.1064 1.5378 1.1193 1.1054 1.1038 1.1074 1.1045 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 9 11 11 25 4 4 4 7 7 10 6 6 6 8 8 14 7 7 7 11 11 16 4 4 4 12 12 19 1 1 2 3 3 5 9 9 9 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 9 18 18 25 26 26 7 10 13 10 13 13 8 14 15 14 15 15 11 16 17 16 17 17 12 19 20 19 20 20 2 6 6 5 8 8 21 22 23 22 23 23 108.9235 117.1159 110.9212 112.2435 121.952 118.6192 119.4046 109.8978 111.1746 113.584 109.1024 107.2257 105.6503 112.8739 109.106 108.4551 111.0235 108.1219 107.0581 111.7546 108.0421 111.3958 108.1171 110.5985 106.7121 110.3819 112.1449 108.0557 109.5978 109.3825 107.1835 121.6161 109.676 128.696 121.5462 123.1331 115.2983 110.194 111.3257 110.7037 108.1961 108.6139 107.7091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 24 9 9 9 18 18 18 6 6 6 18 18 18 25 25 26 26 4 4 4 10 10 10 13 13 13 4 4 7 7 13 13 6 6 6 14 14 14 15 15 15 7 7 16 16 17 17 4 4 4 19 19 19 20 20 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 6 7 10 13 7 10 13 12 19 20 12 19 20 3 8 3 8 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 11 16 17 11 16 17 11 16 17 3 5 3 5 3 5 21 22 23 21 22 23 21 22 -0.698 178.148 173.8472 -65.2595 53.7378 43.2253 164.1185 -76.8841 -176.6854 -54.1704 63.7441 -46.68 75.835 -166.2505 179.8711 1.5406 1.6704 -176.6601 61.0242 -175.0438 -58.7564 -61.1086 62.8234 179.1109 -175.0792 -51.1472 65.1403 162.8812 -18.3779 -75.759 102.9818 39.2324 -142.0267 -155.2564 -36.4335 80.4672 81.8739 -159.3033 -42.4026 -35.2841 83.5387 -159.5606 28.1858 -153.5132 -90.5925 87.7085 152.9076 -28.7915 -58.4524 61.5987 -178.6235 177.5515 -62.3974 57.3803 60.3126 -179.6362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266090 0.000000 5.721070 5.665358 0.000000 3.542509 2.803617 4.995144 0.000000 6.355248 5.485363 2.299818 5.302718 0.000000 2.387434 2.441514 4.349522 1.462632 5.027922 0.000000 3.254918 3.320201 2.817641 2.482771 3.785287 1.538041 0.000000 4.136784 3.431065 2.405558 3.055680 2.422113 2.608504 1.533336 0.000000 3.728840 3.074562 6.418008 1.454456 6.696348 2.400103 3.774210 4.436915 0.000000 1.359448 1.224291 5.155369 2.415260 5.479668 1.518037 2.552368 3.183344 2.820766 0.000000 5.373690 4.874822 1.228813 4.428061 1.375937 3.952940 2.555993 1.513554 5.857244 4.595363 0.000000 5.204302 4.180172 7.304594 2.436153 7.326017 3.743815 4.917035 5.317143 1.516611 4.203765 6.659793 0.000000 2.435289 3.239772 4.846764 2.087183 5.887712 1.098634 2.141243 3.513805 2.605484 2.128242 4.693299 4.013969 0.000000 3.030655 3.661179 2.788675 3.414743 4.077037 2.157286 1.098115 2.148428 4.551476 2.770294 2.805661 5.828934 2.460532 0.000000 4.113746 4.291496 2.677958 2.761037 4.035170 2.154393 1.098461 2.153902 4.063402 3.476781 2.740474 5.058456 2.406219 1.753070 0.000000 4.678222 3.553974 3.095826 2.714642 2.647111 2.834858 2.170091 1.096257 4.088377 3.511886 2.115317 4.688399 3.805592 3.062382 2.541522 0.000000 3.817014 2.893429 3.094233 3.462684 2.656986 2.895073 2.165831 1.096230 4.671059 2.906233 2.123794 5.614886 3.873875 2.471539 3.061745 1.769047 0.000000 4.336218 3.793076 4.836577 1.019673 5.328494 2.045347 2.640779 3.259503 2.040103 3.312413 4.409876 2.631986 2.402286 3.644469 2.495383 2.819747 3.932464 0.000000 3.790622 3.770328 6.754589 2.104764 7.356161 2.659481 4.060085 5.022466 1.096812 3.221085 6.373117 2.135865 2.385806 4.705930 4.197731 4.811523 5.338142 2.405745 0.000000 3.315287 2.476034 6.861654 2.136285 6.979401 2.700818 4.157442 4.717936 1.094038 2.484886 6.213251 2.111855 2.996755 4.796039 4.680876 4.463924 4.697667 2.972686 1.767431 0.000000 5.528796 4.068186 7.295837 2.714872 6.974613 4.073639 5.097223 5.177610 2.168701 4.375098 6.501031 1.095350 4.592459 6.057398 5.340520 4.417912 5.379519 3.008636 3.060121 2.476099 0.000000 5.847985 4.984002 7.233669 2.711887 7.388843 4.072985 5.051842 5.492065 2.170037 4.854528 6.691804 1.095471 4.241786 6.020460 4.955854 4.802164 5.981353 2.472641 2.493164 3.042173 1.774980 0.000000 5.663123 4.758931 8.338116 3.386435 8.379696 4.548431 5.848490 6.325913 2.155989 4.820138 7.705201 1.094901 4.677675 6.688962 6.017476 5.741719 6.549340 3.634089 2.462664 2.424572 1.770689 1.769452 0.000000 0.980927 2.385243 6.417520 4.284899 6.852348 3.260742 4.091632 4.768248 4.327366 1.950037 5.993176 5.729691 3.393925 3.823196 5.019967 5.302831 4.252743 5.158785 4.461334 3.697210 5.966314 6.487609 6.089527 0.000000 6.376379 5.170442 3.209644 5.220417 1.015010 5.108477 4.096438 2.582572 6.528960 5.387295 2.100586 7.051102 6.078156 4.505823 4.493170 2.547437 2.560968 5.357487 7.307672 6.719887 6.566381 7.201975 8.078363 6.785107 0.000000 7.254655 6.477594 2.588495 6.257526 1.014463 5.959018 4.632095 3.373595 7.669184 6.444057 2.088314 8.273668 6.762846 4.822335 4.763938 3.611481 3.619363 6.210836 8.298914 7.982344 7.920797 8.277641 9.338778 7.747874 1.728220 0.000000 1.2643730 0.4586221 0.3960957 -10.03481 -9.99798 -9.94225 -9.91140 -9.90201 -9.89689 -9.87770 -1.03961 -0.96014 -0.95113 -0.84788 -0.82900 -0.72934 -0.68197 -0.65008 -0.60485 -0.55139 -0.54702 -0.52324 -0.48576 -0.45595 -0.44334 -0.43576 -0.41590 -0.41248 -0.40187 -0.39587 -0.38851 -0.36030 -0.35225 -0.33983 -0.32881 -0.32264 -0.31652 -0.30683 -0.30149 -0.29474 -0.27988 -0.23192 -0.22869 -0.19925 -0.17594 -0.04827 -0.00745 0.03634 0.05843 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81599 -18.76394 -18.72767 -14.01559 -13.98281 -10.03481 -9.99798 -9.94225 -9.91140 -9.90201 -9.89689 -9.87770 -1.03961 -0.96014 -0.95113 -0.84788 -0.82900 -0.72934 -0.68197 -0.65008 -0.60485 -0.55139 -0.54702 -0.52324 -0.48576 -0.45595 -0.44334 -0.43576 -0.41590 -0.41248 -0.40187 -0.39587 -0.38851 -0.36030 -0.35225 -0.33983 -0.32881 -0.32264 -0.31652 -0.30683 -0.30149 -0.29474 -0.27988 -0.23192 -0.22869 -0.19925 -0.17594 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-0.01196 0.00253 -0.00010 -0.00110 0.00119 0.00002 -0.00009 0.00002 0.00041 -0.00011 0.00040 0.00003 0.00023 0.00018 0.00037 0.00179 0.00014 -0.00049 0.01273 0.00113 -0.00211 -0.00022 -0.01132 -0.01835 0.00923 0.03220 0.03163 -0.01763 -0.03394 0.08914 0.05182 -0.00339 0.05515 0.02363 -0.01174 0.01951 0.02931 -0.02481 0.04305 0.01446 0.07543 0.04701 -0.01212 0.02271 0.02368 -0.02507 -0.00896 -0.00038 0.00311 0.00024 0.03176 -0.00552 -0.02851 -0.00472 -0.00167 -0.73293 0.19862 0.14811 1.51599 0.57426 -0.72792 0.11598 -0.05607 -0.10120 0.23283 -0.25571 -0.02166 0.24474 -0.17273 -0.28573 -0.27339 -0.14909 -0.57883 -0.06787 -0.21291 -0.32021 -0.41758 0.58701 0.03474 -0.02865 0.33303 -0.09968 -0.11506 -0.31451 -0.21211 -0.02792 -0.26190 0.26740 -0.32611 -0.21827 -0.02626 0.48383 0.50824 0.07496 0.26318 -0.13493 -0.05281 0.09630 -0.01956 0.11448 0.11151 -0.23498 -0.65581 0.02234 0.26939 -0.33005 -0.22609 -0.18879 -0.39193 -0.17222 -0.06672 -0.26226 -1.96717 -0.24907 0.33456 0.39695 -0.93734 -0.39860 -1.51914 -0.17982 -0.15017 -0.32749 -0.26872 0.13472 0.28586 0.02816 0.32235 0.08045 0.01540 0.26748 0.44194 -0.30661 -0.07128 -0.05265 0.18691 0.73589 0.10737 0.04978 0.01379 -0.37225 -0.10085 -0.03864 -0.00240 -0.01752 -0.03685 0.04366 0.02618 0.03929 -0.02041 0.00373 0.00150 -0.01328 0.01838 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|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 1.13229 0.85942 0.95260 0.86528 1.23732 1.02609 1.21320 0.47825 0.21348 0.41334 1.13248 0.85918 0.97480 0.83887 1.03815 1.28950 1.06998 0.36932 0.43926 0.19658 1.13244 0.85927 0.97082 0.83621 1.28093 1.04085 1.08692 0.40273 0.37421 0.25167 1.15936 0.83092 0.83581 0.79284 0.95037 0.92127 1.18308 0.11870 0.12135 0.37963 1.15912 0.83128 0.82539 0.72166 0.99021 1.17643 0.98451 0.21143 0.52792 0.19450 1.17428 0.81403 0.73015 0.60764 0.90296 0.81585 0.91120 0.04172 0.02029 0.12718 1.17425 0.81416 0.72436 0.64058 0.84099 0.94175 0.89576 0.02366 0.25008 0.12797 1.17418 0.81419 0.72542 0.62770 0.86810 0.93871 0.90557 0.09063 0.23474 0.15786 1.17424 0.81428 0.73251 0.60579 0.79889 0.92368 0.94571 0.03978 0.11949 0.19357 1.17460 0.81384 0.81124 0.22954 0.73725 0.83681 0.88549 0.18183 0.11356 0.09661 1.17454 0.81412 0.79327 0.20778 0.91557 0.73285 0.84372 0.12636 0.14597 0.02585 1.17421 0.81431 0.72654 0.67244 0.92044 0.88049 0.92732 0.22108 0.14332 0.22388 0.51854 0.24152 0.51365 0.24441 0.51376 0.25033 0.51061 0.22838 0.51328 0.23703 0.51207 0.23917 0.52279 0.29501 0.52039 0.23929 0.51184 0.24727 0.51585 0.28426 0.51445 0.27339 0.47826 0.14387 0.49545 0.18438 0.49155 0.17923 -1.2136 -0.3788 -1.3943 1.8869 -70.3078 -64.8322 -74.8192 -5.0022 -16.7687 -1.5149 -0.3214 5.1542 -4.8328 -5.0022 -16.7687 -1.5149 10.9819 43.8061 -3.5069 -8.1281 -6.9390 -57.0063 16.3638 -7.9473 -7.3223 12.9437 -2371.3450 -670.0121 -342.3107 -128.3344 -198.8546 -100.0053 -50.6089 -34.4906 11.9585 -523.0969 -484.3709 -194.0550 25.1916 17.5946 -15.8956 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 0 160.0865 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320442 0.000000 5.829394 5.834319 0.000000 3.678667 2.893918 4.474824 0.000000 5.973376 5.602857 2.317067 5.315352 0.000000 2.406211 2.510321 4.273922 1.466267 5.036556 0.000000 3.050241 3.425318 2.886133 2.476374 3.757496 1.558032 0.000000 3.797609 3.445553 2.466530 3.013871 2.467476 2.584446 1.543495 0.000000 4.216384 3.239440 5.927524 1.479370 6.732735 2.513133 3.853490 4.432198 0.000000 1.408538 1.247987 5.240730 2.475003 5.388525 1.533428 2.518449 3.034045 3.076123 0.000000 5.172141 4.968251 1.268059 4.187274 1.386195 3.896814 2.546967 1.533147 5.651832 4.540023 0.000000 5.704634 4.416803 6.444339 2.477508 7.284930 3.838961 4.933584 5.257537 1.537811 4.472665 6.267627 0.000000 2.457373 3.255730 4.869377 2.170520 5.898900 1.117872 2.169943 3.519014 2.807910 2.127413 4.688066 4.213054 0.000000 2.757778 3.810529 3.324974 3.420901 4.051478 2.184421 1.103813 2.196181 4.673446 2.769277 2.993850 5.889054 2.427932 0.000000 4.004149 4.381633 2.414639 2.701509 3.958554 2.178412 1.107186 2.161326 4.071871 3.472116 2.592513 4.956356 2.513139 1.777994 0.000000 4.173660 3.200440 2.978697 2.516541 2.946018 2.636288 2.161685 1.109102 3.840564 3.083780 2.153641 4.444865 3.703337 3.068980 2.636035 0.000000 3.493112 3.144298 3.316502 3.663011 2.586944 3.024654 2.202835 1.106400 4.947709 2.912569 2.183625 5.883427 3.949512 2.458751 3.074236 1.777631 0.000000 4.459649 3.864489 3.981541 1.028679 5.187701 2.070099 2.570194 3.122514 2.097344 3.363169 3.964458 2.623389 2.593904 3.589579 2.362216 2.651563 4.003325 0.000000 4.310717 3.875176 6.415360 2.165592 7.451724 2.792301 4.194932 5.083918 1.119319 3.458454 6.273230 2.184592 2.622055 4.862620 4.307002 4.667939 5.618498 2.597225 0.000000 3.896577 2.586574 6.499561 2.103388 6.973297 2.792114 4.225864 4.655081 1.105432 2.755069 6.025879 2.171446 3.172500 4.942117 4.691265 4.056479 4.934577 2.974122 1.790518 0.000000 5.957283 4.322547 6.302650 2.723557 6.863356 4.131770 5.055433 5.045731 2.180655 4.610280 6.003032 1.103835 4.748004 6.071837 5.158250 4.084203 5.615353 2.894717 3.103513 2.512982 0.000000 6.254556 5.209578 6.191748 2.767152 7.328303 4.137813 5.025558 5.432201 2.197679 5.075537 6.231393 1.107387 4.412111 6.008703 4.800824 4.675552 6.218813 2.485701 2.555732 3.102731 1.791139 0.000000 6.305895 5.005276 7.542053 3.438891 8.353638 4.682055 5.909811 6.287672 2.187634 5.149602 7.352519 1.104498 4.923783 6.807881 5.967475 5.479337 6.844556 3.668268 2.512361 2.518052 1.793507 1.786148 0.000000 0.995571 2.388730 6.568657 4.419235 6.415825 3.277522 3.897875 4.395278 4.828051 1.970961 5.784127 6.279593 3.413806 3.584023 4.911919 4.726464 3.874641 5.277045 4.983978 4.306302 6.450829 6.942215 6.802451 0.000000 5.810870 5.268408 3.237675 5.488771 1.018353 5.174045 4.061948 2.632723 6.830532 5.235885 2.110138 7.426283 6.107158 4.312625 4.499272 3.019730 2.351328 5.538127 7.614729 6.910555 6.929263 7.614428 8.450536 6.105238 0.000000 6.933332 6.615691 2.545042 6.155771 1.019842 5.930348 4.584112 3.405947 7.583786 6.376798 2.077475 8.043198 6.744462 4.841360 4.612620 3.844149 3.597147 5.911513 8.287060 7.892014 7.606599 7.991581 9.127302 7.394924 1.759810 0.000000 1.0762949 0.5042673 0.4005030 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4697 LenP2D= 15934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.37D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.205070314297 -609.315271300803 -0.110200986505 -609.407131301499 -0.091860000696 -608.813474704887 0.593656596612 -609.515238309770 -0.701763604884 -609.554933400414 -0.039695090643 -609.566411699403 -0.011478298989 -609.566815244304 -0.000403544901 -609.566822538162 -0.000007293858 -609.566828626476 -0.000006088313 -609.566893766324 -0.000065139849 -609.566893836905 -0.000000070581 -609.566893844749 -0.000000007844 -609.566893881553 -0.000000036803 -609.566893890961 -0.000000009409 -609.566893891013 -0.000000000052 -609.566893891030 -0.000000000017 -609.566893891032 -0.000000000002 -609.566893891 18 6.074862421107e+02 -2.894569350829e+03 9.435455684210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77464516e-01 -1.49021945e-01 -5.48566358e-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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000704734 0.017894271 0.026443556 -0.003131275 -0.001428016 -0.041391081 0.028553178 0.006447577 0.046486209 0.006594831 0.004938071 -0.012280692 0.007435424 -0.004484379 -0.011575968 0.004308432 -0.006513855 0.002433397 0.009134633 0.004928572 0.000484797 -0.010873587 -0.002024546 -0.005026470 -0.012289621 -0.015138829 -0.002392723 0.010867656 -0.014077662 0.015011588 -0.021773613 -0.000190879 -0.026818840 -0.005370164 -0.005834168 -0.002345727 -0.001340909 0.011260475 0.010141829 0.001326134 0.003814027 0.003815376 0.000419420 -0.002980601 0.004537837 -0.007250445 -0.003613182 -0.004627138 -0.003468184 0.002649177 -0.007199988 0.005127667 -0.008142121 0.003125540 -0.008683683 0.005938805 0.011942137 0.005152507 0.006818197 -0.003775125 0.003091744 -0.000435050 -0.004516333 0.001704958 -0.006411325 0.004095273 -0.007181797 -0.001204497 0.000208513 -0.002356223 0.007362317 -0.009198321 -0.003861980 -0.000062355 -0.001935140 0.004569631 0.000489978 0.004357493 0.046486209 0.011290294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.582417318918 -609.582518179923 -0.000100861005 -609.582505578886 0.000012601037 -609.582519664744 -0.000014085858 -609.582623155467 -0.000103490723 -609.582623066051 0.000000089416 -609.582623277149 -0.000000211098 -609.582623294014 -0.000000016865 -609.582623315026 -0.000000021013 -609.582623315365 -0.000000000338 -609.582623315395 -0.000000000030 -609.582623315412 -0.000000000018 -609.582623315 12 6.067243625416e+02 -2.881673642623e+03 9.376220552617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813103 -18.770714 -18.730826 -14.022454 -13.984876 -10.037339 -10.004242 -9.950994 -9.917298 -9.906638 -9.905258 -9.883869 -1.018947 -0.942550 -0.939065 -0.833495 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2.101465 1.839117 2.024471 2.321039 2.646326 2.405390 2.149792 2.172459 2.799383 2.810086 2.978061 2.330675 2.097797 1.993403 2.656765 2.377546 2.061823 2.410878 2.550595 2.408205 2.522872 2.725663 2.826196 2.823740 2.812826 2.676157 2.636942 2.950969 2.987145 3.121258 2.961283 2.851623 2.957627 2.808268 2.848625 2.767211 2.747134 2.665329 2.758688 2.621104 2.669717 2.659000 2.723617 2.811581 2.728625 2.627587 2.929816 3.355223 2.847848 3.766656 4.791724 5.120468 5.190418 57.407903 57.403372 57.403591 57.410126 57.391961 57.383525 57.375494 80.074321 80.073167 105.854101 105.841823 105.843771 6.067243625416D+02 PT1558.200S 2017-06-20T04:55:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.391297 -0.208135 -0.236044 -0.293341 -0.622455 -0.145289 -0.433555 -0.537090 -0.347940 0.119239 0.219960 -0.704032 0.239943 0.241943 0.235907 0.261008 0.249694 0.248761 0.182194 0.240321 0.240894 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81310 -18.77071 -18.73083 -14.02245 -13.98488 -10.03734 -10.00424 -9.95099 -9.91730 -9.90664 -9.90526 -9.88387 -1.01895 -0.94255 -0.93907 -0.83349 -0.82633 -0.72766 -0.67748 -0.64443 -0.59430 -0.54997 -0.53584 -0.52217 -0.49085 -0.44973 -0.43827 -0.43237 -0.41256 -0.41109 -0.39718 -0.38799 -0.38145 -0.35926 -0.35211 -0.33995 -0.32941 -0.31853 -0.31478 -0.30987 -0.29866 -0.29710 -0.27840 -0.23419 -0.22934 -0.20178 -0.17467 -0.05591 -0.02031 0.03313 0.05259 0.06783 0.09413 0.09757 0.10475 0.11819 0.12017 0.13227 0.14587 0.14826 0.15399 0.15896 0.17076 0.17739 0.18261 0.19068 0.19870 0.20040 0.20554 0.22493 0.23183 0.23514 0.26793 0.27433 0.28843 0.28884 0.29463 0.30526 0.31357 0.32842 0.35591 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-0.07435 -0.04222 0.58879 0.24150 0.07940 0.11820 -0.28884 -0.02220 -0.04062 0.00362 -0.00775 -0.02760 0.03987 0.02203 0.02943 -0.03202 0.00552 0.00863 -0.00606 -0.01895 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 14 H 1S 2S 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 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 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0.41483 1.13254 0.85913 0.97775 0.85264 1.01710 1.30352 1.05332 0.35831 0.45153 0.21708 1.13252 0.85921 0.97307 0.85286 1.27052 1.04498 1.06301 0.44650 0.34507 0.28303 1.15931 0.83105 0.82629 0.78495 0.94392 0.90991 1.20381 0.13276 0.12812 0.42309 1.15915 0.83128 0.82669 0.72810 1.00318 1.12489 1.00895 0.24682 0.44862 0.24367 1.17433 0.81409 0.72977 0.60547 0.89217 0.81262 0.89903 0.05129 0.01335 0.14548 1.17428 0.81417 0.72302 0.65511 0.82641 0.94710 0.88775 0.04106 0.25971 0.12108 1.17422 0.81422 0.72344 0.65388 0.87924 0.91770 0.89492 0.11790 0.20098 0.14751 1.17433 0.81434 0.73217 0.61615 0.78239 0.90643 0.94079 0.05942 0.10007 0.20226 1.17473 0.81383 0.81325 0.25571 0.71538 0.82475 0.86726 0.18421 0.09617 0.09059 1.17463 0.81411 0.79358 0.24350 0.87427 0.76282 0.81453 0.11592 0.13790 0.03550 1.17424 0.81436 0.72494 0.68884 0.92034 0.86526 0.92294 0.23349 0.13295 0.22042 0.50943 0.24798 0.51247 0.24475 0.50634 0.23112 0.50058 0.21206 0.51268 0.26826 0.50355 0.22932 0.51353 0.30746 0.51470 0.24525 0.50861 0.25540 0.51049 0.28724 0.50978 0.27485 0.47384 0.15114 0.49295 0.19161 0.48816 0.17817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.419994 -0.222935 -0.270776 -0.343206 -0.621335 -0.137601 -0.449683 -0.524011 -0.328343 0.164134 0.233244 -0.697778 0.242591 0.242772 0.262546 0.287365 0.219061 0.267134 0.179014 0.240051 0.235985 0.202265 0.215375 0.375023 0.315438 0.333662 0.00000 2.72606896e-02 6.66094324e-01 -5.60664018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0693 1.6930 -1.4251 2.2140 -66.4549 -68.6238 -74.6476 4.9829 -16.2361 -0.2592 3.4539 1.2850 -4.7388 4.9829 -16.2361 -0.2592 52.8993 60.6031 2.3378 -12.2727 12.6420 -43.4815 22.4103 6.9304 -13.4190 12.0533 -2048.2018 -845.5301 -342.9705 -9.1349 -151.1636 -34.7342 -18.3375 -13.2388 43.4290 -557.5339 -433.9536 -229.8241 54.2243 9.5792 21.3848 0 -609.5826233 7.397E-9 6.187E-5 2.5678727,0.9553438,-3.5232166,3.7046842,-12.0711593,-0.192686 C01 [X(C7H14N2O3)] 0.0272607 0.6660943 -0.560664 @ 0.000019272 0.000221185 0.000061632 0.000051592 0.000049696 0.000211546 0.000036239 -0.000006219 -0.000010173 0.000033259 0.000013615 0.000078763 -0.000018170 0.000022084 0.000014757 -0.000046545 0.000001628 -0.000069151 -0.000001035 -0.000005430 0.000016215 0.000076977 -0.000015983 0.000032014 0.000009150 0.000003367 -0.000013387 -0.000063270 -0.000275919 -0.000273359 -0.000082006 -0.000008660 -0.000012085 0.000028526 0.000042954 0.000006807 -0.000000553 0.000004064 0.000021388 -0.000005754 0.000009373 -0.000007087 0.000000484 0.000014661 -0.000008072 0.000004510 -0.000013055 -0.000020300 -0.000017491 -0.000000082 -0.000001072 -0.000026064 -0.000000673 -0.000020749 -0.000006909 -0.000006408 0.000007622 -0.000007240 -0.000012800 0.000008287 -0.000007449 -0.000015895 -0.000004879 0.000000605 -0.000014930 -0.000000264 -0.000015387 -0.000001514 0.000009066 -0.000005164 0.000013979 0.000009162 0.000023925 -0.000012113 -0.000019846 0.000018498 -0.000006924 -0.000016835 160.0865 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092191 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9778.inp" -scrdir="/scratch/" chk=000092191-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 000092191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 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 (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| 0.000241 0.000080 0.045789 0.017495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.160103e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.7445821872 148 344 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320442 0.000000 5.829393 5.834319 0.000000 3.678667 2.893918 4.474824 0.000000 5.973376 5.602858 2.317067 5.315353 0.000000 2.406211 2.510321 4.273922 1.466268 5.036556 0.000000 3.050241 3.425319 2.886133 2.476374 3.757496 1.558032 0.000000 3.797608 3.445553 2.466531 3.013871 2.467477 2.584445 1.543494 0.000000 4.216384 3.239439 5.927524 1.479370 6.732735 2.513134 3.853490 4.432197 0.000000 1.408537 1.247986 5.240731 2.475004 5.388525 1.533428 2.518450 3.034045 3.076123 0.000000 5.172140 4.968251 1.268059 4.187274 1.386196 3.896813 2.546967 1.533147 5.651831 4.540023 0.000000 5.704634 4.416802 6.444339 2.477508 7.284931 3.838962 4.933584 5.257537 1.537811 4.472665 6.267627 0.000000 2.457373 3.255730 4.869377 2.170521 5.898901 1.117872 2.169943 3.519014 2.807910 2.127414 4.688066 4.213054 0.000000 2.757778 3.810529 3.324974 3.420901 4.051478 2.184420 1.103813 2.196180 4.673447 2.769277 2.993849 5.889054 2.427933 0.000000 4.004148 4.381633 2.414639 2.701509 3.958555 2.178412 1.107185 2.161326 4.071871 3.472117 2.592512 4.956356 2.513139 1.777994 0.000000 4.173660 3.200440 2.978698 2.516541 2.946019 2.636288 2.161685 1.109102 3.840564 3.083780 2.153641 4.444865 3.703337 3.068981 2.636035 0.000000 3.493112 3.144299 3.316503 3.663012 2.586944 3.024654 2.202836 1.106401 4.947709 2.912570 2.183625 5.883428 3.949513 2.458751 3.074236 1.777631 0.000000 4.459649 3.864489 3.981541 1.028679 5.187702 2.070100 2.570194 3.122514 2.097343 3.363170 3.964458 2.623388 2.593904 3.589580 2.362217 2.651563 4.003326 0.000000 4.310717 3.875176 6.415360 2.165592 7.451725 2.792301 4.194933 5.083917 1.119319 3.458454 6.273230 2.184591 2.622055 4.862621 4.307002 4.667939 5.618498 2.597225 0.000000 3.896577 2.586573 6.499561 2.103388 6.973298 2.792115 4.225864 4.655081 1.105433 2.755069 6.025879 2.171446 3.172500 4.942117 4.691265 4.056479 4.934578 2.974123 1.790518 0.000000 5.957283 4.322546 6.302650 2.723556 6.863357 4.131770 5.055433 5.045730 2.180655 4.610280 6.003031 1.103835 4.748003 6.071837 5.158250 4.084203 5.615353 2.894717 3.103513 2.512982 0.000000 6.254557 5.209578 6.191749 2.767152 7.328304 4.137814 5.025559 5.432202 2.197679 5.075538 6.231394 1.107387 4.412112 6.008704 4.800825 4.675553 6.218814 2.485701 2.555732 3.102731 1.791140 0.000000 6.305895 5.005275 7.542053 3.438891 8.353639 4.682055 5.909812 6.287672 2.187634 5.149603 7.352520 1.104498 4.923783 6.807882 5.967475 5.479337 6.844557 3.668268 2.512361 2.518052 1.793508 1.786149 0.000000 0.995572 2.388731 6.568658 4.419236 6.415825 3.277522 3.897876 4.395278 4.828051 1.970961 5.784127 6.279593 3.413807 3.584024 4.911919 4.726464 3.874641 5.277046 4.983979 4.306302 6.450828 6.942216 6.802451 0.000000 5.810869 5.268408 3.237674 5.488770 1.018353 5.174045 4.061948 2.632723 6.830531 5.235885 2.110138 7.426283 6.107158 4.312624 4.499272 3.019729 2.351327 5.538126 7.614729 6.910554 6.929262 7.614428 8.450536 6.105238 0.000000 6.933332 6.615692 2.545042 6.155771 1.019842 5.930349 4.584112 3.405947 7.583786 6.376798 2.077476 8.043199 6.744463 4.841360 4.612621 3.844150 3.597147 5.911513 8.287061 7.892015 7.606599 7.991582 9.127302 7.394925 1.759811 0.000000 C7H14N2O3 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 0 160.0865 AuxInfo=1/0/N:12,9,7,8,6,11,10,5,4,3,1,2/CRV:6.3,7.3,10.1,12.1/rA:26OO1O1NNCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s3s5s8;s9;s6;s7;s7;s8;s8;s4;s9;s9;s12;s12;s12;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0762949 0.5042673 0.4005030 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= 5050 NPrTT= 25494 LenC2= 4697 LenP2D= 15934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.37D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -609.230710971123 -609.329567730377 -0.098856759254 -609.396606957363 -0.067039226986 -608.865430494589 0.531176462773 -609.544572294634 -0.679141800045 -609.579733348857 -0.035161054223 -609.582237971868 -0.002504623011 -609.582516221451 -0.000278249583 -609.582542407483 -0.000026186032 -609.582546366745 -0.000003959262 -609.582586588625 -0.000040221880 -609.582586695696 -0.000000107071 -609.582586702559 -0.000000006863 -609.582586747987 -0.000000045428 -609.582586761175 -0.000000013189 -609.582586761330 -0.000000000155 -609.582586761347 -0.000000000016 -609.582586761360 -0.000000000013 -609.582586761 18 6.067245416115e+02 -2.881673973156e+03 9.376222625958e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.28D+02 5.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 5.94D+01 1.85D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.19D-01 4.16D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 7.45D-05 9.70D-04. 40 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 4.20D-09 6.72D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 1.96D-13 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.852 -0.201 97.401 -0.893 4.034 90.974 148.073 2.696 154.212 4.870 14.404 185.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.400S 2017-06-20T04:59:09.000+02:00 -18.81311 -18.77071 -18.73082 -14.02245 -13.98486 -10.03734 -10.00423 -9.95099 -9.91729 -9.90664 -9.90525 -9.88387 -1.01895 -0.94255 -0.93907 -0.83349 -0.82633 -0.72766 -0.67748 -0.64443 -0.59430 -0.54996 -0.53583 -0.52217 -0.49085 -0.44972 -0.43827 -0.43237 -0.41256 -0.41109 -0.39718 -0.38799 -0.38145 -0.35926 -0.35211 -0.33994 -0.32941 -0.31853 -0.31478 -0.30987 -0.29866 -0.29710 -0.27840 -0.23419 -0.22934 -0.20177 -0.17466 -0.05590 -0.02031 0.03313 0.05259 0.06783 0.09414 0.09758 0.10476 0.11819 0.12018 0.13228 0.14587 0.14827 0.15399 0.15897 0.17076 0.17740 0.18261 0.19069 0.19871 0.20040 0.20555 0.22496 0.23184 0.23516 0.26795 0.27435 0.28846 0.28886 0.29464 0.30529 0.31357 0.32846 0.35593 0.36789 0.37022 0.37656 0.39193 0.40221 0.40747 0.44244 0.44659 0.45382 0.47129 0.48310 0.49750 0.50660 0.51189 0.54692 0.56220 0.59960 0.62459 0.64203 0.68316 0.70882 0.74624 0.76071 0.78431 0.79921 0.80711 0.81725 0.82612 0.85255 0.87115 0.90147 0.91067 0.92748 0.93756 0.95412 0.98514 1.00384 1.03345 1.04978 1.06507 1.07411 1.08916 1.11882 1.14255 1.15499 1.19127 1.20868 1.27490 1.32017 1.33320 1.39695 1.52124 1.61689 1.67895 1.75713 22.36611 22.46450 22.53068 22.58804 22.62282 22.63722 22.67041 31.44659 31.51867 41.45513 41.54979 41.55480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C H H H H H H H H H H H H H H -0.419994 -0.222910 -0.270840 -0.343130 -0.621407 -0.137809 -0.449556 -0.523900 -0.328253 0.164137 0.233354 -0.697800 0.242613 0.242745 0.262528 0.287302 0.219031 0.267092 0.179013 0.240025 0.235989 0.202268 0.215373 0.375027 0.315437 0.333665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.044967 -0.222910 -0.270840 -0.076038 0.027695 0.104803 0.055717 -0.017568 0.090785 0.164137 0.233354 -0.044169 0.00000 -2.48594926e-02 7.29970385e-01 4.74671371e-01 1.09851579e+02 -2.01078388e-01 9.74013889e+01 -8.92674615e-01 4.03380959e+00 9.09742109e+01 -12.1318 -6.4702 0.0003 0.0008 0.0008 6.1764 27.2463 33.6037 42.4942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2030 33.5794 42.4773 67.2717 75.3398 97.0896 122.8911 177.5498 211.7272 240.3563 271.0661 315.7717 339.9642 417.8144 466.0502 495.9341 508.7282 526.8465 554.1320 580.1128 614.1503 653.1633 655.2831 711.9746 787.9013 803.7946 819.2797 893.5635 907.0425 966.7019 1002.6465 1023.3015 1055.1294 1065.0444 1091.5027 1118.8480 1136.2037 1176.6548 1207.8486 1214.9075 1245.9646 1266.3156 1276.7226 1278.5447 1341.6373 1354.5230 1362.2471 1378.5709 1391.5635 1439.5665 1453.8697 1470.9352 1480.5247 1485.4828 1496.3526 1593.4648 1640.2459 1669.0525 2863.2048 2876.7129 2976.7403 2979.5126 3003.1310 3029.1921 3034.7827 3073.8251 3076.9026 3095.8666 3449.4599 3514.9106 3516.6943 3673.7498 5.5221 6.0743 6.4432 2.0828 4.0609 2.2304 3.4711 4.7864 2.9186 1.4504 2.3483 3.8663 3.3117 2.6360 3.3198 1.8942 1.9285 1.5381 1.6709 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