Gaussian 09 GINC-KIMIK2131 CBGUSER 000078613 EM64L-G09RevD.01 13-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 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9213.inp" -scrdir="/scratch/" chk=000078613.chk nprocshared=8 mem=31GB #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 000078613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 8 15 4 4 7 6 7 9 8 10 11 12 13 16 14 17 12 18 19 14 20 21 22 23 24 1.3657 1.4247 1.2519 1.2518 1.4261 1.4153 1.4046 1.4044 1.4043 1.4045 1.395 1.3951 1.3951 1.0753 1.3951 1.0876 1.3917 1.0871 1.0868 1.3917 1.0866 1.0862 1.0935 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 3 6 6 7 5 5 8 4 4 5 1 1 6 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 7 7 7 9 9 8 10 10 5 11 11 6 12 12 13 16 16 14 17 17 12 18 18 11 19 19 14 20 20 13 21 21 22 23 24 23 24 24 116.9068 122.5215 118.7341 118.7443 119.2707 119.2769 121.4524 119.2822 119.2727 121.445 122.052 117.2775 120.6705 121.3632 117.9613 120.6755 120.6772 129.8946 109.4282 120.6794 121.3471 117.9725 120.053 122.6123 117.3347 120.048 120.3724 119.5795 120.0518 120.1981 119.7501 120.0419 119.9619 119.9962 108.2502 110.3008 111.1749 108.5647 108.5726 109.9063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 1 1 6 6 5 5 16 16 6 6 17 17 7 7 18 18 9 9 20 20 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 8 8 15 15 15 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 6 12 22 23 24 5 11 5 11 8 10 8 10 4 11 4 11 13 16 13 16 1 12 1 12 14 17 14 17 12 18 12 18 11 19 11 19 14 20 14 20 13 21 13 21 8 19 8 19 10 21 10 21 89.9964 -90.02 -175.6694 65.6827 -56.4997 179.9671 0.0145 -0.062 179.9853 0.0107 -179.9951 179.9999 -0.0059 -179.9663 -0.0152 0.0448 179.9959 0.0072 -179.9903 179.9962 -0.0013 179.9804 -0.0027 -0.0136 -179.9967 0.0058 -179.6195 179.9999 0.3746 179.9649 -0.0205 0.0115 -179.9739 -179.9848 -0.0496 -0.0011 179.934 -0.0082 179.9771 179.9897 -0.025 -0.0068 -179.9048 179.6309 -0.2672 -0.0033 -179.9389 179.9829 0.0472 0.0079 179.906 -179.9774 -0.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5470 LenP2D= 19030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.28D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.01348 0.01417 0.01862 0.01959 0.01995 0.02010 0.02053 0.02077 0.02093 0.02097 0.02135 0.02162 0.02168 0.02171 0.02180 0.02197 0.02942 0.10141 0.10230 0.10813 0.12308 0.14173 0.14803 0.15963 0.15999 0.16008 0.16069 0.16147 0.16344 0.21759 0.21987 0.22597 0.23022 0.23981 0.24552 0.24734 0.25050 0.27602 0.32382 0.34268 0.34363 0.34558 0.35042 0.35100 0.35154 0.35226 0.35264 0.36443 0.36779 0.37386 0.40928 0.41802 0.41912 0.43408 0.44201 0.44912 0.45664 0.45738 0.46385 0.47301 0.48060 0.51175 0.77151 0.82508 0.83440 RFO step: Lambda=-1.96088579D-06. 1 2 3 0.00136862 0.00000294 0.00000000 0.00000158 0.00000035 0.00000035 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 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 2.62550 2.77683 2.45305 2.44912 2.79235 2.74668 2.74429 2.71439 2.73202 2.70314 2.65145 2.65349 2.64444 2.05770 2.63765 2.06533 2.66920 2.06503 2.06443 2.69234 2.07016 2.06925 2.07670 2.09015 2.08993 2.06431 2.12997 2.06225 2.09096 2.04180 2.04888 2.19248 2.09456 2.09913 2.08949 2.16066 2.00793 2.11459 2.01034 2.16263 2.11022 2.11198 2.07115 2.10005 2.10646 2.06407 2.11266 2.12198 2.05894 2.10227 2.08321 2.12109 2.07886 2.11426 2.07901 2.08991 2.08566 2.09981 2.09771 1.83184 1.93687 1.93561 1.91870 1.91870 1.92042 -3.13738 0.00520 3.13397 1.06214 -1.07803 3.09010 -0.05383 -0.05618 3.08308 -0.00512 3.13529 -3.13997 0.00044 3.14141 0.00229 -0.00755 3.13652 0.00001 -3.13832 -3.13419 0.01066 -3.13668 0.00396 0.00608 -3.13646 -0.00020 -3.13982 3.14022 0.00060 -3.13741 0.00354 0.00192 -3.14033 3.14084 0.00450 0.00029 -3.13605 -0.00073 3.14145 3.13756 -0.00346 -0.00051 -3.14097 3.13906 -0.00140 -0.00325 3.13321 3.13900 -0.00771 0.00098 3.14144 -3.14120 -0.00074 0.00043 0.00022 -0.00002 0.00019 0.00020 -0.00003 -0.00007 -0.00023 0.00031 0.00005 -0.00031 -0.00014 -0.00013 -0.00003 0.00000 -0.00004 -0.00008 0.00004 -0.00004 -0.00002 0.00002 -0.00003 0.00004 -0.00013 -0.00004 0.00040 -0.00008 -0.00004 0.00011 -0.00007 0.00010 -0.00003 -0.00008 -0.00013 0.00021 -0.00004 -0.00007 0.00010 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00006 0.00003 0.00010 -0.00004 -0.00006 -0.00007 0.00008 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 -0.00014 0.00008 0.00005 -0.00001 0.00007 0.00001 -0.00003 0.00000 0.00005 0.00000 -0.00008 -0.00006 0.00009 0.00011 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00008 0.00000 0.00007 0.00001 0.00002 0.00000 0.00001 0.00030 0.00018 -0.00007 -0.00001 0.00005 -0.00008 -0.00009 0.00002 -0.00016 0.00002 -0.00008 0.00002 -0.00012 -0.00003 -0.00005 -0.00001 -0.00010 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00050 -0.00007 0.00002 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00002 -0.00003 -0.00002 0.00006 -0.00004 -0.00006 0.00011 -0.00002 -0.00004 0.00006 -0.00002 -0.00007 0.00009 0.00005 0.00010 -0.00015 0.00000 0.00008 -0.00008 0.00000 -0.00025 0.00009 0.00015 -0.00011 0.00010 -0.00165 -0.00174 0.00285 0.00280 0.00277 0.00048 0.00047 0.00014 0.00013 -0.00013 0.00001 -0.00016 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00006 -0.00001 -0.00009 0.00017 0.00026 0.00003 0.00012 -0.00002 -0.00013 0.00012 0.00001 0.00003 0.00022 0.00001 0.00020 -0.00015 -0.00029 -0.00025 -0.00039 0.00001 0.00007 0.00009 0.00016 0.00005 0.00008 0.00016 0.00019 0.00011 0.00025 -0.00008 0.00006 -0.00005 -0.00007 -0.00011 -0.00014 0.00071 0.00027 0.00005 0.00030 0.00049 -0.00006 -0.00015 -0.00066 0.00081 0.00006 -0.00094 -0.00033 -0.00037 -0.00007 0.00004 -0.00011 -0.00019 0.00013 -0.00011 -0.00004 0.00006 -0.00009 0.00013 -0.00025 -0.00005 0.00122 -0.00022 -0.00018 0.00041 -0.00026 0.00042 -0.00016 -0.00026 -0.00056 0.00082 -0.00021 -0.00020 0.00041 -0.00011 -0.00008 0.00019 0.00009 -0.00007 -0.00002 0.00023 -0.00041 0.00018 0.00026 -0.00013 -0.00014 -0.00033 0.00036 -0.00001 -0.00009 0.00014 -0.00006 -0.00010 0.00026 -0.00015 -0.00039 -0.00118 0.00081 0.00030 -0.00015 0.00057 -0.00091 -0.00152 0.00009 0.00057 0.00010 0.00011 0.00101 0.00154 0.00244 0.00106 0.00169 0.00035 0.00097 0.00032 -0.00063 0.00111 0.00015 -0.00023 -0.00007 -0.00102 -0.00086 -0.00133 -0.00074 -0.00196 -0.00137 -0.00087 -0.00193 -0.00025 -0.00131 -0.00103 -0.00035 -0.00016 0.00052 0.00058 -0.00255 -0.00006 -0.00319 -0.00063 -0.00007 -0.00079 -0.00023 0.00000 -0.00023 0.00109 0.00086 0.00052 0.00357 -0.00018 0.00288 0.00076 0.00099 0.00019 0.00042 0.00101 0.00046 -0.00003 0.00029 0.00054 -0.00014 -0.00024 -0.00063 0.00066 0.00008 -0.00102 -0.00031 -0.00049 -0.00010 0.00000 -0.00012 -0.00029 0.00015 -0.00012 -0.00004 0.00007 -0.00010 0.00014 -0.00023 -0.00006 0.00072 -0.00029 -0.00017 0.00046 -0.00029 0.00043 -0.00014 -0.00026 -0.00053 0.00078 -0.00018 -0.00027 0.00045 -0.00008 -0.00013 0.00021 0.00006 -0.00009 0.00003 0.00019 -0.00047 0.00028 0.00024 -0.00016 -0.00008 -0.00036 0.00029 0.00008 -0.00004 0.00024 -0.00020 -0.00010 0.00033 -0.00023 -0.00039 -0.00143 0.00090 0.00045 -0.00026 0.00068 -0.00256 -0.00326 0.00294 0.00337 0.00287 0.00059 0.00147 0.00168 0.00256 0.00093 0.00170 0.00019 0.00096 0.00030 -0.00063 0.00111 0.00018 -0.00021 -0.00013 -0.00102 -0.00095 -0.00117 -0.00049 -0.00193 -0.00125 -0.00090 -0.00206 -0.00013 -0.00130 -0.00100 -0.00013 -0.00014 0.00072 0.00043 -0.00284 -0.00031 -0.00358 -0.00063 0.00001 -0.00070 -0.00007 0.00006 -0.00015 0.00125 0.00105 0.00063 0.00382 -0.00026 0.00294 0.00071 0.00091 0.00007 0.00028 2.62651 2.77729 2.45303 2.44942 2.79289 2.74654 2.74405 2.71376 2.73267 2.70323 2.65043 2.65319 2.64395 2.05760 2.63765 2.06521 2.66891 2.06518 2.06430 2.69230 2.07022 2.06915 2.07683 2.08991 2.08987 2.06503 2.12968 2.06208 2.09142 2.04151 2.04931 2.19235 2.09430 2.09861 2.09027 2.16048 2.00766 2.11504 2.01025 2.16250 2.11043 2.11204 2.07106 2.10009 2.10665 2.06360 2.11294 2.12222 2.05878 2.10219 2.08285 2.12138 2.07895 2.11422 2.07926 2.08971 2.08555 2.10015 2.09748 1.83144 1.93544 1.93651 1.91916 1.91845 1.92110 -3.13994 0.00194 3.13691 1.06550 -1.07516 3.09069 -0.05236 -0.05449 3.08564 -0.00419 3.13699 -3.13978 0.00140 -3.14148 0.00166 -0.00644 3.13670 -0.00020 -3.13846 -3.13521 0.00972 -3.13784 0.00348 0.00416 -3.13771 -0.00109 3.14131 3.14009 -0.00069 -3.13840 0.00341 0.00177 -3.13960 3.14128 0.00166 -0.00002 -3.13963 -0.00135 3.14145 3.13685 -0.00353 -0.00045 -3.14111 3.14031 -0.00035 -0.00263 3.13704 3.13874 -0.00478 0.00169 -3.14084 -3.14113 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000095 0.007196 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.461532e-06 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 5 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 15 15 15 8 15 4 4 7 6 7 9 8 10 11 12 13 16 14 17 12 18 19 14 20 21 22 23 24 1.3894 1.4694 1.2981 1.296 1.4776 1.4535 1.4522 1.4364 1.4457 1.4304 1.4031 1.4042 1.3994 1.0889 1.3958 1.0929 1.4125 1.0928 1.0924 1.4247 1.0955 1.095 1.0989 1.1061 1.1059 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 2 2 3 6 6 7 5 5 8 4 4 5 1 1 6 5 5 13 6 6 14 7 7 12 8 8 11 9 9 14 10 10 13 1 1 1 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 3 7 7 7 9 9 8 10 10 5 11 11 6 12 12 13 16 16 14 17 17 12 18 18 11 19 19 14 20 20 13 21 21 22 23 24 23 24 24 118.2763 122.0383 118.158 119.8031 116.9865 117.3922 125.62 120.0095 120.2715 119.7189 123.7968 115.0462 121.1569 115.1837 123.9096 120.9067 121.0076 118.668 120.3242 120.6912 118.2623 121.0464 121.5803 117.9687 120.4511 119.3594 121.5297 119.1102 121.1381 119.1187 119.7432 119.4994 120.3105 120.1901 104.9565 110.9743 110.9025 109.9337 109.9335 110.0321 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 15 15 8 8 8 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 4 4 5 5 1 1 6 6 5 5 16 16 6 6 17 17 7 7 18 18 9 9 20 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 8 8 15 15 15 7 7 7 7 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 6 12 22 23 24 5 11 5 11 8 10 8 10 4 11 4 11 13 16 13 16 1 12 1 12 14 17 14 17 12 18 12 18 11 19 11 19 14 20 14 20 13 21 13 21 8 19 8 19 10 21 10 -179.7584 0.2979 179.5633 60.856 -61.7666 177.0495 -3.0844 -3.2186 176.6474 -0.2936 179.6391 -179.9073 0.0254 -180.0106 0.1312 -0.4326 179.7093 0.0008 -179.8126 -179.5757 0.6108 -179.7185 0.227 0.3485 -179.706 -0.0113 180.1017 179.9215 0.0345 -179.7602 0.2026 0.1097 -179.9274 179.9571 0.2581 0.0166 -179.6825 -0.0416 179.9916 179.7688 -0.198 -0.029 -179.9642 179.8548 -0.0804 -0.1865 179.5199 179.8516 -0.442 0.0559 -180.0089 -179.9775 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.232222 0.000000 6.320019 2.195242 0.000000 5.578197 1.251884 1.251764 0.000000 3.693807 3.595438 2.775033 2.476407 0.000000 2.415301 4.738864 4.187168 3.756525 1.415289 0.000000 4.154015 2.305994 2.306015 1.426118 1.404556 2.433040 0.000000 1.365738 4.908910 4.968987 4.213898 2.432961 1.404297 2.788886 0.000000 4.847762 4.144403 2.536010 2.894177 1.404353 2.432943 2.450191 3.712106 0.000000 2.847977 5.996263 5.079829 4.909098 2.432996 1.404475 3.712336 2.449984 2.788804 0.000000 3.643928 2.671084 3.546648 2.409039 2.432664 2.808360 1.395028 2.413996 3.723758 4.212764 0.000000 2.366027 4.062788 4.716623 3.694560 2.808467 2.432521 2.414036 1.395052 4.212748 3.723682 1.391715 0.000000 5.067639 5.539095 3.845773 4.289245 2.432643 2.808475 3.723930 4.212703 1.395114 2.413981 4.865250 5.060325 0.000000 4.242822 6.328802 4.945541 5.122942 2.808561 2.432788 4.213045 3.723752 2.414088 1.395129 5.060452 4.865253 1.391707 0.000000 1.424682 6.979768 7.075046 6.351184 4.494669 3.250646 4.964062 2.378238 5.567834 3.466337 4.439339 3.198967 5.686520 4.781487 0.000000 5.867525 3.950667 1.941316 2.742260 2.250700 3.464726 2.851447 4.669273 1.075322 3.850807 4.236648 4.977131 2.025010 3.305134 6.580226 0.000000 2.554143 6.911880 6.138629 5.885460 3.430439 2.178211 4.606421 2.716232 3.875852 1.087572 4.874553 4.105428 3.385060 2.133676 3.007379 4.935110 0.000000 4.488412 2.382140 3.904789 2.657909 3.433142 3.894639 2.182346 3.380597 4.627695 5.299114 1.087117 2.123242 5.852327 6.129985 5.212950 4.982578 5.937627 0.000000 2.598861 4.697989 5.663090 4.555704 3.895290 3.418199 3.396226 2.158851 5.299586 4.605600 2.147419 1.086843 6.121961 5.835144 3.264439 6.051364 4.807111 2.427492 0.000000 6.130436 6.175506 4.241874 4.931548 3.416903 3.895060 4.603910 5.299293 2.156852 3.397144 5.833575 6.121080 1.086591 2.149024 6.706540 2.300561 4.274325 6.774470 7.190343 0.000000 4.890384 7.401058 5.930479 6.184951 3.894757 3.415077 5.299232 4.601020 3.398510 2.154030 6.119912 5.831324 2.151317 1.086197 5.303263 4.173828 2.447806 7.195898 6.751162 2.473930 0.000000 2.049679 8.013504 8.100267 7.386790 5.455802 4.131835 5.982115 3.282235 6.477084 4.115923 5.425506 4.117562 6.456331 5.403972 1.093488 7.517956 3.408217 6.169062 4.036288 7.444241 5.763453 0.000000 2.076079 6.778447 7.162512 6.317972 4.815593 3.772339 5.002907 2.715898 5.994386 4.275485 4.264889 3.062675 6.312057 5.570737 1.094643 6.934970 3.988392 4.860762 2.882286 7.346815 6.188785 1.776552 0.000000 2.086663 7.031287 6.850774 6.279931 4.278121 3.081207 4.945090 2.664028 5.156258 3.038245 4.691546 3.653658 5.123290 4.193689 1.094504 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156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79947 -18.78281 -18.78197 -14.20747 -9.98919 -9.96580 -9.96183 -9.94323 -9.93781 -9.93609 -9.92711 -9.92225 -9.91871 -9.91600 -9.90753 -1.13826 -1.00583 -0.96869 -0.84049 -0.78699 -0.75821 -0.70891 -0.69726 -0.68006 -0.61733 -0.59104 -0.58792 -0.54111 -0.50094 -0.48654 -0.48493 -0.48415 -0.47542 -0.44146 -0.43688 -0.42909 -0.41645 -0.40806 -0.39383 -0.38935 -0.37783 -0.37423 -0.33350 -0.32598 -0.31970 -0.31087 -0.27173 -0.26170 -0.25279 -0.24828 -0.24448 -0.22071 -0.21623 -0.12978 -0.07310 -0.06021 -0.01630 0.03250 0.05100 0.08541 0.08953 0.10076 0.10861 0.13148 0.13306 0.13572 0.14484 0.14875 0.15424 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-0.00056 -0.00535 -0.00137 0.00399 -0.00040 0.00717 -0.00215 0.00162 0.00194 0.01517 -0.00296 -0.00571 0.02521 0.03795 0.02972 0.02066 0.00414 -0.01232 -0.01178 0.01664 0.04724 -0.09025 -0.03099 -0.03208 0.01345 -0.01436 0.02756 -0.08514 0.02529 -0.01256 0.06528 -0.06787 0.03214 0.03015 0.04481 0.15019 0.00905 0.03073 0.01841 0.01892 -0.00070 0.09811 -0.15196 -0.17462 -0.01196 -1.02742 -0.67645 -0.11963 -0.17256 0.02926 -0.14208 -0.79011 1.32266 -0.06838 0.63915 0.40349 -0.39217 -0.02823 0.23235 0.02359 0.30501 0.36863 0.19754 -0.32275 0.51024 -0.16105 -0.02694 -0.09906 0.03966 0.07807 0.12484 0.19264 -0.14330 0.08981 0.43241 -0.21275 -0.03976 -0.10673 0.03309 -0.16518 0.11389 0.12275 0.18195 -0.22179 -0.23490 -0.06655 0.10510 -0.25790 -0.03266 -0.02251 -0.42047 0.02758 0.08033 0.07603 0.01524 0.02246 0.10941 -0.14354 -0.15976 0.05071 0.06117 0.07555 -0.03280 -0.01430 0.25108 -0.29226 -0.03704 0.10384 0.16302 0.29330 0.69228 -1.15371 0.07404 0.61625 1.16996 -0.13169 0.27601 0.19979 -0.27788 -0.34557 0.43981 0.39893 -1.59427 1.58792 0.32039 0.61349 0.05304 -0.13941 -0.40829 0.13923 -0.17070 0.23109 0.10790 -0.05725 -0.24932 -0.01238 0.17206 0.07266 -0.00608 -0.00250 -0.20611 -0.02855 0.02005 -0.02485 0.00880 0.01598 -0.01756 0.00366 0.00296 -0.00124 -0.00065 0.02582 0.00959 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13215 0.85961 0.92968 0.88890 1.01690 1.37220 1.10172 0.18077 0.46225 0.32027 1.13265 0.85891 0.98330 0.91657 1.23004 1.04274 1.05628 0.36319 0.25236 0.36741 1.13263 0.85891 0.98126 0.92038 1.30638 0.98422 1.04833 0.41039 0.19752 0.37669 1.15951 0.83051 0.89614 0.58408 1.02565 0.96048 0.98751 0.18328 0.04057 0.30326 1.17423 0.81372 0.75628 0.41029 0.92756 0.93914 0.79591 -0.11283 -0.08799 0.19974 1.17423 0.81373 0.75689 0.39449 0.92948 0.93489 0.80389 -0.30451 -0.03416 0.21303 1.17422 0.81379 0.76043 0.35457 0.80030 0.96616 0.86808 -0.04209 -0.11131 0.21631 1.17439 0.81377 0.77680 0.29542 0.79450 0.97185 0.79045 -0.00767 0.02449 0.18423 1.17432 0.81393 0.75544 0.53692 0.99205 0.91104 0.73725 0.18102 -0.01119 0.22532 1.17433 0.81400 0.75210 0.54502 0.95373 0.92378 0.75707 0.19344 0.05233 0.23607 1.17436 0.81398 0.75691 0.55743 0.94682 0.95051 0.73134 0.11633 0.13420 0.20725 1.17431 0.81403 0.75015 0.54120 0.92547 0.94484 0.77985 0.04813 0.14593 0.24927 1.17439 0.81402 0.75681 0.53807 0.92913 0.95418 0.73654 0.00113 0.14557 0.23543 1.17438 0.81409 0.75685 0.51639 0.93731 0.94138 0.74774 0.03003 0.07734 0.23480 1.17430 0.81432 0.74838 0.67737 0.91135 0.97557 0.77496 0.17488 0.19085 0.09761 0.51176 0.17812 0.51679 0.21838 0.50992 0.19970 0.51435 0.22381 0.52014 0.23676 0.52021 0.24072 0.51614 0.23989 0.51833 0.25474 0.51823 0.25429 -5.8282 -0.3564 1.3639 5.9962 -95.4295 -74.4362 -87.8776 -3.8663 -6.5642 1.7344 -9.5151 11.4782 -1.9631 -3.8663 -6.5642 1.7344 -95.3463 -14.8756 -3.9842 -9.6434 -11.8036 13.9925 10.0489 4.4174 0.8945 -9.1294 -2407.4461 -1278.4920 -143.2477 -63.0715 -61.7006 -0.4243 -10.2653 16.6470 -3.5077 -624.0023 -400.5214 -291.9629 25.4636 -3.3826 3.5424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350331 0.000000 6.498390 2.269288 0.000000 5.697003 1.298099 1.296020 0.000000 3.737487 3.731406 2.931476 2.584501 0.000000 2.393707 4.857058 4.374162 3.869503 1.453480 0.000000 4.222965 2.383036 2.401410 1.477649 1.452215 2.477334 0.000000 1.389353 4.983974 5.141807 4.308251 2.510905 1.445721 2.835856 0.000000 4.861455 4.402064 2.815153 3.111320 1.436394 2.469193 2.569417 3.799719 0.000000 2.746109 6.172059 5.340577 5.080554 2.500986 1.430442 3.798320 2.487307 2.835701 0.000000 3.732444 2.687995 3.620815 2.430542 2.487170 2.839285 1.403088 2.431380 3.833732 4.269443 0.000000 2.465508 4.098267 4.847308 3.758393 2.894414 2.479359 2.457538 1.404169 4.328820 3.776251 1.412478 0.000000 5.014623 5.796433 4.151335 4.508888 2.468288 2.827469 3.831745 4.273102 1.399376 2.436491 4.953047 5.146485 0.000000 4.141659 6.566735 5.259576 5.341730 2.876088 2.456123 4.325468 3.769392 2.459677 1.395785 5.140295 4.934758 1.424723 0.000000 1.469437 6.969743 7.516007 6.551358 4.963651 3.750458 5.135591 2.454349 6.205090 4.214400 4.283629 2.871719 6.463213 5.609372 0.000000 5.841927 4.066486 2.078534 2.794412 2.179351 3.456560 2.813591 4.682282 1.088886 3.924556 4.205002 4.979767 2.163930 3.446265 7.127729 0.000000 2.350608 7.029688 6.377451 6.016169 3.479238 2.172831 4.649491 2.680715 3.928454 1.092928 4.869251 4.081245 3.437669 2.171681 3.727992 5.017334 0.000000 4.636786 2.261374 3.861762 2.568458 3.462262 3.931853 2.144982 3.426157 4.709811 5.362115 1.092767 2.180307 5.922402 6.205494 4.947123 4.900699 5.946528 0.000000 2.759491 4.690617 5.770395 4.595910 3.986502 3.479017 3.434673 2.183918 5.421227 4.668542 2.165619 1.092449 6.214525 5.910721 2.564981 6.054940 4.790394 2.497802 0.000000 6.080200 6.462635 4.559450 5.166903 3.453963 3.922948 4.720858 5.368576 2.156454 3.426845 5.933623 6.217887 1.095480 2.185987 7.537095 2.482289 4.343733 6.853229 7.293122 0.000000 4.776304 7.652664 6.261749 6.416648 3.971029 3.450635 5.420392 4.651231 3.447071 2.165630 6.205805 5.903509 2.190411 1.095003 6.208688 4.344975 2.512091 7.279462 6.828697 2.518855 0.000000 2.049498 8.033601 8.458238 7.554353 5.774019 4.442040 6.110476 3.322113 6.907374 4.590778 5.346234 3.940165 6.973840 5.946320 1.098940 7.891149 3.867427 6.041571 3.659146 8.008374 6.374219 0.000000 2.132168 6.818173 7.564267 6.525992 5.190438 4.117613 5.181283 2.775077 6.485908 4.735115 4.205056 2.857768 6.860037 6.108538 1.106057 7.346034 4.353091 4.737102 2.362563 7.938698 6.763873 1.805501 0.000000 2.131190 6.841712 7.554567 6.532831 5.195708 4.122805 5.188605 2.780272 6.491747 4.740391 4.213895 2.865447 6.866185 6.114215 1.105945 7.351049 4.358463 4.747160 2.365723 7.945057 6.769560 1.805407 1.812321 0.000000 0.8363277 0.5163855 0.3199836 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5432 LenP2D= 18773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.38D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.662171382463 -703.777292727374 -0.115121344911 -703.946993590538 -0.169700863164 -703.943616538649 0.003377051889 -703.942190605146 0.001425933503 -703.983115877506 -0.040925272360 -703.988782509358 -0.005666631852 -703.989091539340 -0.000309029982 -703.989174425576 -0.000082886236 -703.989177075280 -0.000002649704 -703.989362556201 -0.000185480922 -703.989362744320 -0.000000188119 -703.989362603857 0.000000140463 -703.989362798329 -0.000000194472 -703.989362888951 -0.000000090622 -703.989362890875 -0.000000001924 -703.989362890947 -0.000000000072 -703.989362891000 -0.000000000053 -703.989362890981 0.000000000019 -703.989362891 19 7.020144198057e+02 -3.553292990055e+03 1.192787509685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 4160749568 MDV= 4059873641 LenX= 4059873641 LenY= 4059844976 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.29297806e+00 -1.40215378e-01 5.36592056e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017552475 -0.004830934 -0.027345481 0.029130933 0.049785464 -0.000186206 0.035302915 -0.041113967 0.004626255 -0.013830954 0.001770706 -0.000881167 0.022207406 -0.010658158 0.001521153 -0.008407056 -0.007020852 -0.000973688 -0.012791527 0.026771286 -0.002207352 0.011247427 0.023707511 0.002936111 -0.007455557 -0.050446254 0.001817000 -0.013342955 -0.021008370 0.000543927 0.008853758 0.008462495 -0.000614976 -0.009603676 0.002729791 -0.001155778 0.006672099 0.001802367 0.000568984 -0.024316825 0.001513634 -0.001561673 -0.012727134 0.003272066 0.014931953 0.008713831 0.016073754 -0.000263111 -0.003854144 0.005568542 -0.001792431 0.008226138 -0.001594670 0.000667481 -0.004298927 0.003197029 -0.000951358 0.003669660 -0.004558064 0.000427734 -0.005155515 -0.004276723 -0.000305059 -0.004069173 0.000368467 -0.003753544 0.002201846 0.006410493 0.006756199 0.001179908 -0.005925613 0.007195026 0.050446254 0.014510714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.025954157768 -704.026299188426 -0.000345030658 -704.026274193213 0.000024995213 -704.026300553379 -0.000026360166 -704.026302666756 -0.000002113377 -704.026269543299 0.000033123457 -704.026269208735 0.000000334564 -704.026269778189 -0.000000569453 -704.026269836355 -0.000000058167 -704.026269891199 -0.000000054843 -704.026269907291 -0.000000016093 -704.026269907507 -0.000000000216 -704.026269907535 -0.000000000028 -704.026269907541 -0.000000000006 -704.026269908 14 7.007721404711e+02 -3.503753423660e+03 1.168890791064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 4160749568 MDV= 4059873641 LenX= 4059873641 LenY= 4059844976 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828096 -18.785472 -18.782988 -14.198583 -10.000405 -9.976709 -9.969525 -9.948679 -9.941454 -9.938462 -9.933528 -9.920925 -9.920679 -9.920428 -9.913111 -1.093377 -1.005661 -0.935775 -0.821635 -0.773756 -0.745164 -0.702146 -0.689029 -0.675342 -0.620380 -0.581232 -0.579603 -0.533575 -0.499386 -0.483637 -0.478351 -0.472594 -0.454955 -0.441657 -0.435897 -0.423840 -0.405598 -0.402093 -0.387765 -0.383974 -0.378869 -0.375400 -0.331630 -0.326684 -0.319034 -0.305321 -0.304742 -0.256957 -0.250395 -0.243981 -0.243553 -0.222032 -0.210428 -0.128872 -0.074143 -0.063311 -0.013566 0.015724 0.032921 0.062427 0.071427 0.094036 0.105045 0.121444 0.125073 0.133845 0.135069 0.145880 0.149008 0.154971 0.171059 0.177317 0.179650 0.201043 0.206775 0.210433 0.214813 0.237988 0.247908 0.253296 0.267303 0.274079 0.282797 0.283623 0.295980 0.305098 0.313237 0.327122 0.329974 0.333022 0.337422 0.352325 0.355004 0.366147 0.375048 0.382145 0.390892 0.401633 0.403282 0.403852 0.423445 0.426814 0.439845 0.449351 0.478329 0.479832 0.497892 0.532400 0.548000 0.564248 0.569977 0.587203 0.587460 0.603824 0.606213 0.625673 0.672763 0.684168 0.691531 0.714159 0.718877 0.740028 0.755627 0.772045 0.781893 0.799242 0.839183 0.865377 0.890093 0.910365 0.934246 0.961063 0.969367 0.987196 1.002428 1.025203 1.035162 1.046814 1.077757 1.124799 1.136184 1.142490 1.178294 1.200718 1.278658 1.301791 1.356271 1.375812 1.409199 1.489540 1.576716 1.764525 1.775335 22.225414 22.463075 22.487018 22.565322 22.568549 22.582381 22.644266 22.687045 22.694762 22.747087 22.773696 31.358082 41.466976 41.527972 41.573766 29.116052 29.116686 29.116878 22.047268 15.955228 15.958106 15.954120 15.954504 15.952984 15.953596 15.953724 15.955067 15.954668 15.955152 15.953827 2.484272 2.546121 2.812859 1.568053 1.581761 1.798421 1.655980 1.748061 1.689777 1.998110 1.541927 1.496708 1.826020 1.467875 1.767858 1.730149 1.652060 1.668250 1.211213 1.675077 1.969131 1.521626 1.329665 1.479131 1.456617 1.420430 1.054409 1.678039 1.276020 1.465711 1.586950 1.687239 1.962297 1.914396 1.471824 2.164329 2.593783 1.536060 2.324498 1.770443 1.453750 1.743061 1.996189 1.705163 2.380564 1.516749 1.653197 1.639661 1.947053 1.476548 1.352667 1.456326 1.185880 1.913644 1.533797 1.936997 2.060470 1.838960 1.457174 1.112677 1.401424 1.457383 1.423718 1.888802 1.272510 1.756006 2.089884 1.311581 2.109217 1.906057 1.376518 1.823672 1.970854 1.301190 1.414017 1.802754 1.493718 2.322399 1.702983 1.952194 1.887316 1.564002 2.180626 2.082158 1.640285 1.520074 2.200562 2.015663 2.031573 2.271796 1.590991 2.270702 1.863868 2.624109 2.508606 2.233023 2.327987 1.745645 2.593673 2.656085 2.742707 2.377388 2.647363 2.648361 2.584562 2.521710 2.362771 2.100293 2.390647 2.702612 2.504417 2.818353 2.414982 2.751349 2.756955 2.814618 2.820012 2.878504 2.913059 2.804338 2.499871 2.766024 2.685680 2.900588 2.768565 2.971350 2.840456 2.925833 2.898836 2.795833 2.899773 3.039754 3.278994 3.477901 3.055883 4.761376 5.373505 5.365318 57.412386 57.406471 57.390629 57.400644 57.408273 57.411842 57.402777 57.399444 57.400424 57.390449 57.376876 80.066428 105.851493 105.841625 105.838118 7.007721404711D+02 PT2771.600S 2017-06-13T08:59:26.000+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 O O O N C C C C C C C C C C C H H H H H H H H H -0.264445 -0.203440 -0.216711 0.029006 0.183953 0.318041 0.199552 0.181771 -0.316092 -0.401862 -0.389143 -0.373167 -0.285265 -0.230323 -0.539603 0.310124 0.264830 0.290389 0.261835 0.243099 0.239078 0.243968 0.226930 0.227476 0.00000 -9.97671 -9.96953 -9.94868 -9.94145 -9.93846 -9.93353 -9.92093 -9.92068 -9.92043 -9.91311 -1.09338 -1.00566 -0.93578 -0.82164 -0.77376 -0.74516 -0.70215 -0.68903 -0.67534 -0.62038 -0.58123 -0.57960 -0.53358 -0.49939 -0.48364 -0.47835 -0.47259 -0.45496 -0.44166 -0.43590 -0.42384 -0.40560 -0.40209 -0.38777 -0.38397 -0.37887 -0.37540 -0.33163 -0.32668 -0.31903 -0.30532 -0.30474 -0.25696 -0.25040 -0.24398 -0.24355 -0.22203 -0.21043 -0.12887 -0.07414 -0.06331 -0.01357 0.01572 0.03292 0.06243 0.07143 0.09404 0.10505 0.12144 0.12507 0.13384 0.13507 0.14588 0.14901 0.15497 0.17106 0.17732 0.17965 0.20104 0.20678 0.21043 0.21481 0.23799 0.24791 0.25330 0.26730 0.27408 0.28280 0.28362 0.29598 0.30510 0.31324 0.32712 0.32997 0.33302 0.33742 0.35233 0.35500 0.36615 0.37505 0.38215 0.39089 0.40163 0.40328 0.40385 0.42345 0.42681 0.43984 0.44935 0.47833 0.47983 0.49789 0.53240 0.54800 0.56425 0.56998 0.58720 0.58746 0.60382 0.60621 0.62567 0.67276 0.68417 0.69153 0.71416 0.71888 0.74003 0.75563 0.77205 0.78189 0.79924 0.83918 0.86538 0.89009 0.91036 0.93425 0.96106 0.96937 0.98720 1.00243 1.02520 1.03516 1.04681 1.07776 1.12480 1.13618 1.14249 1.17829 1.20072 1.27866 1.30179 1.35627 1.37581 1.40920 1.48954 1.57672 1.76453 1.77534 22.22541 22.46307 22.48702 22.56532 22.56855 22.58238 22.64427 22.68705 22.69476 22.74709 22.77370 31.35808 41.46698 41.52797 41.57377 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13231 0.85937 0.94476 0.89814 1.02036 1.12639 1.28712 0.21787 0.30060 0.46535 1.13275 0.85885 0.98876 0.93029 1.27367 0.95753 1.05926 0.40731 0.23328 0.38239 1.13274 0.85886 0.98774 0.93285 1.23149 1.01317 1.04940 0.38662 0.25038 0.38506 1.15967 0.83047 0.89260 0.65324 0.99835 0.93958 0.96706 0.18135 0.04463 0.31472 1.17435 0.81381 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0.51078 0.25733 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.252255 -0.224080 -0.228315 0.018333 0.293535 0.232370 0.219370 0.164427 -0.373374 -0.380428 -0.421516 -0.371146 -0.232723 -0.227314 -0.530820 0.308773 0.277982 0.287530 0.252663 0.234972 0.235666 0.252522 0.231932 0.231896 0.00000 -2.81913899e+00 3.39004991e-01 1.90227329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1655 0.8617 0.4835 7.2333 -93.4056 -71.8692 -88.5638 -11.8257 -1.8021 2.9809 -8.7927 12.7437 -3.9509 -11.8257 -1.8021 2.9809 -114.9228 2.4479 -23.9133 -30.3048 14.3009 -0.6526 8.4152 13.8614 -7.8844 -4.7957 -2476.4949 -1464.8748 -130.4578 -133.1327 42.2441 -20.1584 -51.5882 68.3290 -90.3391 -621.9468 -414.0365 -320.3824 -9.6283 11.3567 4.0275 0 -704.0262699 6.785E-9 1.425E-4 -6.5371661,9.474598,-2.9374319,-8.7921085,-1.3398501,2.2162083 C01 [X(C11H9N1O3)] -2.819139 0.339005 0.1902273 @ 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AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078613 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11142.inp" -scrdir="/scratch/" chk=000078613-Freq.chk nprocshared=8 mem=31GB #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 000078613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000584 0.000146 0.121846 0.019812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.197452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0642517021 168 396 168 53 53 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 24 24 24 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350332 0.000000 6.498390 2.269287 0.000000 5.697003 1.298099 1.296020 0.000000 3.737487 3.731406 2.931476 2.584501 0.000000 2.393708 4.857058 4.374162 3.869503 1.453480 0.000000 4.222966 2.383035 2.401409 1.477648 1.452215 2.477334 0.000000 1.389354 4.983974 5.141807 4.308251 2.510905 1.445721 2.835856 0.000000 4.861455 4.402064 2.815154 3.111320 1.436394 2.469193 2.569417 3.799719 0.000000 2.746109 6.172059 5.340577 5.080554 2.500986 1.430442 3.798321 2.487307 2.835701 0.000000 3.732444 2.687995 3.620814 2.430542 2.487169 2.839286 1.403088 2.431381 3.833733 4.269443 0.000000 2.465508 4.098267 4.847307 3.758392 2.894413 2.479359 2.457537 1.404169 4.328820 3.776251 1.412477 0.000000 5.014623 5.796433 4.151334 4.508888 2.468288 2.827469 3.831746 4.273102 1.399376 2.436492 4.953047 5.146485 0.000000 4.141659 6.566734 5.259576 5.341730 2.876088 2.456122 4.325468 3.769392 2.459676 1.395784 5.140294 4.934757 1.424723 0.000000 1.469436 6.969743 7.516006 6.551358 4.963650 3.750457 5.135591 2.454348 6.205090 4.214399 4.283629 2.871719 6.463213 5.609372 0.000000 5.841928 4.066485 2.078534 2.794411 2.179352 3.456560 2.813591 4.682282 1.088886 3.924557 4.205002 4.979767 2.163930 3.446264 7.127729 0.000000 2.350608 7.029688 6.377451 6.016168 3.479238 2.172830 4.649491 2.680714 3.928453 1.092927 4.869251 4.081245 3.437669 2.171681 3.727991 5.017334 0.000000 4.636787 2.261374 3.861762 2.568459 3.462262 3.931854 2.144983 3.426157 4.709812 5.362115 1.092767 2.180307 5.922403 6.205494 4.947123 4.900699 5.946527 0.000000 2.759492 4.690616 5.770394 4.595909 3.986501 3.479017 3.434673 2.183919 5.421227 4.668543 2.165619 1.092449 6.214525 5.910721 2.564981 6.054940 4.790394 2.497802 0.000000 6.080201 6.462635 4.559450 5.166903 3.453963 3.922949 4.720858 5.368576 2.156454 3.426846 5.933623 6.217887 1.095480 2.185987 7.537095 2.482289 4.343734 6.853229 7.293123 0.000000 4.776304 7.652664 6.261749 6.416647 3.971028 3.450634 5.420392 4.651231 3.447070 2.165630 6.205805 5.903508 2.190411 1.095003 6.208687 4.344975 2.512091 7.279462 6.828696 2.518856 0.000000 2.049497 8.033601 8.458237 7.554352 5.774018 4.442040 6.110476 3.322113 6.907373 4.590778 5.346235 3.940165 6.973840 5.946320 1.098940 7.891149 3.867427 6.041571 3.659146 8.008374 6.374218 0.000000 2.132168 6.818173 7.564267 6.525992 5.190438 4.117614 5.181283 2.775077 6.485909 4.735116 4.205056 2.857769 6.860038 6.108538 1.106057 7.346035 4.353092 4.737102 2.362564 7.938699 6.763873 1.805501 0.000000 2.131190 6.841711 7.554566 6.532831 5.195707 4.122805 5.188605 2.780271 6.491747 4.740391 4.213895 2.865447 6.866186 6.114215 1.105945 7.351048 4.358463 4.747159 2.365723 7.945057 6.769559 1.805407 1.812321 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,5,6,7,8,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:24OO1O1NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s5;s4s5;s1s6;s5;s6;s7;s8s11;s9;s10s13;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8363278 0.5163855 0.3199837 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= 5886 NPrTT= 30723 LenC2= 5432 LenP2D= 18773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.38D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.694521558890 -703.808292404694 -0.113770845804 -703.986179816823 -0.177887412129 -703.983669134356 0.002510682467 -703.954042931662 0.029626202693 -704.022401632293 -0.068358700631 -704.026094624209 -0.003692991916 -704.026296153254 -0.000201529045 -704.026363322180 -0.000067168926 -704.026368559385 -0.000005237204 -704.026259378769 0.000109180615 -704.026259444697 -0.000000065928 -704.026259408098 0.000000036599 -704.026259576454 -0.000000168356 -704.026259707548 -0.000000131094 -704.026259711440 -0.000000003892 -704.026259711532 -0.000000000092 -704.026259711566 -0.000000000034 -704.026259711577 -0.000000000011 -704.026259712 19 7.007722086352e+02 -3.503753721333e+03 1.168891001284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 4160749568 MDV= 4059873365 LenX= 4059873365 LenY= 4059844700 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 9.94D+02 2.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 6.78D+02 7.55D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 1.71D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 1.08D-03 4.07D-03. 60 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 2.17D-07 5.32D-05. 15 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 2.21D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 8.05D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 365 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.149 0.706 188.630 -0.055 0.395 56.903 502.650 7.982 457.177 -0.657 4.212 85.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT813.800S 2017-06-13T09:01:48.000+02:00 -18.82809 -18.78546 -18.78298 -14.19858 -10.00041 -9.97670 -9.96953 -9.94868 -9.94145 -9.93846 -9.93353 -9.92092 -9.92068 -9.92043 -9.91311 -1.09338 -1.00566 -0.93577 -0.82164 -0.77375 -0.74516 -0.70215 -0.68903 -0.67534 -0.62038 -0.58123 -0.57960 -0.53357 -0.49938 -0.48364 -0.47835 -0.47259 -0.45495 -0.44165 -0.43590 -0.42384 -0.40560 -0.40209 -0.38776 -0.38397 -0.37887 -0.37540 -0.33163 -0.32668 -0.31903 -0.30532 -0.30474 -0.25695 -0.25039 -0.24398 -0.24355 -0.22203 -0.21043 -0.12887 -0.07414 -0.06331 -0.01356 0.01573 0.03292 0.06243 0.07143 0.09404 0.10506 0.12144 0.12508 0.13385 0.13507 0.14589 0.14901 0.15497 0.17106 0.17733 0.17967 0.20105 0.20678 0.21044 0.21481 0.23799 0.24791 0.25335 0.26730 0.27409 0.28286 0.28361 0.29598 0.30506 0.31324 0.32712 0.32994 0.33304 0.33741 0.35231 0.35500 0.36614 0.37505 0.38214 0.39090 0.40165 0.40329 0.40387 0.42348 0.42682 0.43983 0.44935 0.47833 0.47983 0.49788 0.53237 0.54801 0.56425 0.56997 0.58721 0.58744 0.60382 0.60621 0.62566 0.67276 0.68416 0.69154 0.71414 0.71886 0.74002 0.75563 0.77200 0.78186 0.79925 0.83918 0.86535 0.89009 0.91035 0.93424 0.96107 0.96935 0.98721 1.00247 1.02521 1.03516 1.04679 1.07770 1.12479 1.13626 1.14249 1.17827 1.20075 1.27863 1.30179 1.35627 1.37581 1.40920 1.48952 1.57670 1.76454 1.77535 22.22541 22.46308 22.48702 22.56532 22.56855 22.58238 22.64427 22.68705 22.69476 22.74709 22.77370 31.35809 41.46698 41.52798 41.57377 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.252230 -0.224084 -0.228329 0.018317 0.293326 0.232281 0.219483 0.164239 -0.373453 -0.380244 -0.421445 -0.370923 -0.232705 -0.227279 -0.530865 0.308800 0.277898 0.287543 0.252661 0.234975 0.235659 0.252506 0.231951 0.231920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.252230 -0.224084 -0.228329 0.018317 0.293326 0.232281 0.219483 0.164239 -0.064654 -0.102347 -0.133902 -0.118262 0.002270 0.008380 0.185512 0.00000 2.84468269e+00 -7.48981708e-02 -4.41715565e-03 2.04149123e+02 7.06489564e-01 1.88629593e+02 -5.47636315e-02 3.94542760e-01 5.69027365e+01 -5.1093 -1.8604 -0.0009 -0.0009 -0.0005 6.0901 17.0094 76.5815 97.3343 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 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 16.9142 76.5780 97.3281 140.3134 189.2361 200.5196 234.2701 236.7650 306.9529 326.6082 360.6282 402.7924 417.7018 461.4905 470.1023 554.5374 563.2939 596.6620 621.7928 651.6340 687.9383 700.8610 752.2172 776.0336 783.8611 795.3285 832.0655 899.5930 925.6720 976.1302 978.8892 988.9324 1011.7485 1037.2924 1075.8483 1114.8046 1142.4179 1152.6904 1169.1642 1176.3780 1196.8531 1197.3370 1249.9564 1273.9378 1338.3476 1369.1397 1394.1913 1415.2710 1436.7346 1439.2244 1453.0460 1471.2829 1473.0839 1523.8398 1578.1732 1586.0268 1625.4476 2975.6762 3070.7009 3136.6845 3138.5183 3156.1160 3169.8490 3179.4518 3187.5637 3213.8918 13.7574 4.6107 3.6551 3.8160 3.9910 4.4575 1.1519 6.3649 6.5906 4.8575 7.4465 6.9536 3.2767 6.1741 3.4203 7.1060 4.2520 5.3753 6.8366 3.3215 6.4731 5.7472 10.2954 1.9270 5.2526 2.0616 1.5261 1.4699 6.8637 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