Gaussian 09 GINC-KIMIK2031 CBGUSER 000165069 EM64L-G09RevD.01 11-Sep-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 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6001.inp" -scrdir="/scratch/" chk=000165069.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165069 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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 2 3 4 5 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 9 10 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.234 1.2327 1.2327 1.234 1.4332 1.4151 1.4162 1.4161 1.4151 1.5064 1.5145 1.5146 1.5063 1.0945 1.0929 1.0929 1.0925 1.0948 1.0914 1.0918 1.093 1.094 1.0927 1.0958 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 1 1 5 2 2 5 3 3 6 4 4 6 7 7 7 15 15 16 8 8 8 18 18 19 9 9 9 21 21 22 10 10 10 24 24 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 8 9 10 10 5 11 11 5 12 12 6 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.5403 117.5923 128.7779 123.2289 113.5429 123.2282 124.1341 119.6765 116.1885 124.8139 118.7531 116.4328 124.82 118.7439 116.436 124.1397 119.666 116.1934 109.3163 110.2757 110.2589 108.0671 108.042 110.8132 110.3925 109.0821 111.333 107.9341 110.3173 107.6724 110.8308 109.7757 109.5392 109.7931 108.3242 108.5311 110.9892 108.5173 110.9405 106.9291 112.3208 106.9055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 1 5 5 5 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 9 10 1 11 1 11 2 12 2 12 3 13 3 13 4 14 4 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 26 89.9995 -89.9992 -93.1368 86.8645 -3.575 176.0803 179.991 -0.3537 -176.3161 3.8005 -0.005 -179.8885 -179.9966 -0.0408 0.002 179.9578 0.0017 179.6662 -179.997 -0.3325 -0.1328 118.5414 -118.7663 -179.8044 -61.1302 61.5621 113.4525 -4.9858 -123.6683 -66.6567 174.9051 56.2225 -123.6083 114.9378 -4.1385 56.4331 -65.0208 175.9029 117.139 -0.0809 -117.2442 -62.5415 -179.7613 63.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 156 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= 5886 NPrTT= 30220 LenC2= 5609 LenP2D= 19198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.64D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00534 0.00583 0.00680 0.00937 0.01002 0.01142 0.01336 0.01428 0.01489 0.01500 0.02643 0.03161 0.03860 0.04484 0.06059 0.06788 0.07078 0.07237 0.07272 0.07494 0.07526 0.07539 0.15050 0.15897 0.15998 0.16000 0.16006 0.16015 0.16036 0.16082 0.16152 0.16231 0.16314 0.16655 0.23138 0.24370 0.24884 0.24914 0.24941 0.24992 0.25228 0.25387 0.25706 0.28023 0.30877 0.31368 0.31754 0.32603 0.33870 0.34215 0.34264 0.34332 0.34428 0.34443 0.34475 0.34496 0.34527 0.34658 0.34959 0.35896 0.36723 0.41441 0.42316 0.43174 0.44097 0.51925 0.56215 0.84425 0.89554 0.89778 0.90027 RFO step: Lambda=-1.00841894D-06. 1 2 3 0.00123025 0.00000242 0.00000000 0.00000183 0.00000022 0.00000022 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 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 2.37104 2.37181 2.37169 2.37111 2.68851 2.75425 2.71893 2.71904 2.75412 2.85072 2.86991 2.86992 2.85094 2.07982 2.08360 2.08358 2.08637 2.07795 2.08570 2.08558 2.08635 2.07793 2.08351 2.07984 2.08362 1.99497 2.06055 2.21834 2.06023 1.99518 2.21803 2.05720 2.15691 2.06908 2.10874 2.14901 2.02541 2.10853 2.14943 2.02520 2.05756 2.15676 2.06886 1.87460 1.94171 1.94532 1.92843 1.92578 1.84890 1.92412 1.87965 1.96374 1.90536 1.88175 1.90874 1.96314 1.92383 1.87990 1.88205 1.90885 1.90560 1.94173 1.87460 1.94526 1.92851 1.84893 1.92570 1.56433 -1.43839 -1.71315 1.56731 -0.16818 2.97375 3.12387 -0.01739 3.08771 -0.04513 -0.20930 2.94104 3.09282 -0.04104 -0.20757 2.94176 -0.16812 2.97029 3.12722 -0.01755 0.08348 2.19592 -2.02789 -3.05847 -0.94602 1.11336 2.03098 -0.04621 -2.15101 -1.11958 3.08642 0.98162 -2.14760 2.03460 -0.04287 0.98606 -1.11493 3.09079 2.19476 0.08219 -2.02903 -0.94345 -3.05602 1.11594 0.00003 -0.00008 -0.00010 -0.00006 -0.00012 -0.00002 -0.00005 -0.00005 -0.00001 -0.00007 0.00006 0.00003 0.00000 -0.00001 0.00007 0.00001 0.00004 -0.00002 0.00001 0.00006 0.00002 -0.00002 0.00006 -0.00001 0.00002 0.00007 0.00007 -0.00014 -0.00001 -0.00002 0.00003 0.00020 -0.00005 -0.00015 -0.00012 0.00006 0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00005 0.00006 0.00003 0.00010 -0.00007 -0.00006 0.00002 -0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00009 0.00000 0.00003 -0.00006 -0.00004 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00012 -0.00006 0.00013 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00005 0.00000 -0.00009 -0.00009 -0.00009 0.00009 0.00009 0.00009 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00013 0.00000 -0.00006 -0.00011 -0.00026 0.00042 0.00004 -0.00003 0.00050 0.00000 0.00012 0.00017 -0.00002 0.00014 0.00005 0.00002 0.00018 0.00006 -0.00002 0.00001 0.00021 0.00003 0.00001 0.00022 0.00001 -0.00013 -0.00002 -0.00003 0.00015 -0.00016 -0.00010 -0.00009 0.00013 -0.00005 0.00008 0.00001 -0.00007 0.00001 0.00004 -0.00005 -0.00021 0.00010 0.00010 0.00000 0.00032 -0.00002 -0.00040 0.00000 0.00010 -0.00045 0.00002 0.00054 -0.00013 -0.00007 0.00008 0.00063 -0.00060 0.00012 -0.00020 0.00018 -0.00015 0.00034 -0.00015 0.00009 -0.00039 0.00026 -0.00016 0.00005 0.00088 -0.00130 -0.00046 0.00333 -0.00077 0.00483 0.00072 0.00143 -0.00043 -0.00012 -0.00198 0.00098 0.00018 0.00002 -0.00078 0.00138 0.00033 0.00228 0.00123 -0.00382 -0.00412 -0.00380 0.00054 0.00024 0.00056 -0.00297 -0.00257 -0.00302 -0.00106 -0.00066 -0.00111 -0.00323 -0.00298 -0.00253 -0.00241 -0.00216 -0.00171 -0.00216 -0.00178 -0.00155 -0.00105 -0.00067 -0.00044 0.00010 -0.00009 -0.00004 0.00001 -0.00003 -0.00033 -0.00012 -0.00013 -0.00037 -0.00017 0.00002 -0.00008 -0.00003 -0.00017 0.00009 0.00000 -0.00007 -0.00011 0.00001 0.00007 -0.00012 -0.00009 0.00014 -0.00024 0.00001 0.00018 0.00017 -0.00027 -0.00022 0.00016 0.00010 0.00058 -0.00030 -0.00028 -0.00032 0.00011 0.00021 0.00002 0.00018 -0.00021 0.00019 -0.00022 0.00003 0.00014 -0.00014 0.00001 0.00005 0.00011 -0.00017 0.00026 0.00023 -0.00023 -0.00004 -0.00005 -0.00018 -0.00041 0.00043 0.00016 -0.00004 -0.00019 0.00005 -0.00006 0.00012 0.00023 -0.00006 -0.00033 0.00009 -0.00020 -0.00050 0.00026 -0.00004 0.00058 -0.00008 0.00002 -0.00064 0.00036 0.00043 0.00094 0.00101 -0.00052 0.00035 -0.00018 0.00069 0.00056 0.00016 0.00026 -0.00014 -0.00004 0.00002 -0.00028 0.00066 0.00072 0.00042 0.00072 0.00049 0.00069 0.00065 0.00042 0.00062 0.00161 0.00163 0.00123 0.00072 0.00074 0.00034 -0.00043 -0.00040 -0.00074 -0.00001 0.00002 -0.00032 -0.00003 -0.00009 -0.00011 -0.00010 -0.00030 0.00010 -0.00008 -0.00016 0.00013 -0.00018 0.00014 0.00008 -0.00005 -0.00003 0.00014 0.00002 0.00011 -0.00005 -0.00001 0.00008 0.00009 -0.00006 0.00015 -0.00002 0.00002 0.00005 0.00014 -0.00031 -0.00007 0.00000 0.00000 0.00049 -0.00017 -0.00032 -0.00025 0.00012 0.00014 0.00003 0.00022 -0.00025 -0.00002 -0.00012 0.00013 0.00014 0.00018 -0.00001 -0.00035 0.00011 -0.00007 -0.00019 0.00024 0.00032 -0.00018 -0.00012 -0.00009 0.00023 -0.00016 0.00028 -0.00024 -0.00001 -0.00011 0.00028 -0.00003 0.00032 -0.00045 -0.00007 -0.00006 -0.00015 0.00038 -0.00104 -0.00050 0.00392 -0.00085 0.00485 0.00008 0.00180 0.00000 0.00082 -0.00097 0.00046 0.00053 -0.00015 -0.00009 0.00194 0.00049 0.00253 0.00109 -0.00386 -0.00409 -0.00408 0.00120 0.00096 0.00098 -0.00225 -0.00208 -0.00232 -0.00041 -0.00024 -0.00048 -0.00162 -0.00135 -0.00130 -0.00168 -0.00142 -0.00136 -0.00259 -0.00219 -0.00228 -0.00106 -0.00066 -0.00075 2.37101 2.37171 2.37159 2.37102 2.68822 2.75435 2.71885 2.71888 2.75425 2.85054 2.87004 2.87001 2.85089 2.07979 2.08375 2.08360 2.08648 2.07789 2.08570 2.08566 2.08644 2.07787 2.08366 2.07983 2.08364 1.99502 2.06069 2.21803 2.06016 1.99518 2.21803 2.05769 2.15673 2.06875 2.10849 2.14913 2.02555 2.10856 2.14965 2.02495 2.05754 2.15664 2.06900 1.87473 1.94189 1.94531 1.92807 1.92590 1.84882 1.92394 1.87990 1.96405 1.90518 1.88163 1.90865 1.96337 1.92367 1.88018 1.88181 1.90885 1.90549 1.94202 1.87457 1.94558 1.92806 1.84886 1.92563 1.56417 -1.43801 -1.71419 1.56681 -0.16426 2.97290 3.12872 -0.01731 3.08951 -0.04513 -0.20848 2.94007 3.09328 -0.04052 -0.20772 2.94167 -0.16619 2.97078 3.12976 -0.01646 0.07962 2.19182 -2.03196 -3.05727 -0.94506 1.11433 2.02873 -0.04829 -2.15333 -1.11999 3.08618 0.98113 -2.14922 2.03325 -0.04416 0.98437 -1.11635 3.08943 2.19217 0.08001 -2.03131 -0.94451 -3.05668 1.11519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000057 0.006604 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998851e-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 2 3 4 5 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 9 10 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.2547 1.2551 1.255 1.2547 1.4227 1.4575 1.4388 1.4389 1.4574 1.5085 1.5187 1.5187 1.5087 1.1006 1.1026 1.1026 1.1041 1.0996 1.1037 1.1036 1.104 1.0996 1.1025 1.1006 1.1026 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 6 6 7 5 5 9 1 1 5 2 2 5 3 3 6 4 4 6 7 7 7 15 15 16 8 8 8 18 18 19 9 9 9 21 21 22 10 10 10 24 24 25 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 8 9 10 10 5 11 11 5 12 12 6 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.3035 118.0606 127.1014 118.0425 114.3153 127.084 117.8689 123.5817 118.5494 120.8217 123.1289 116.0474 120.8097 123.1534 116.0354 117.8894 123.5731 118.5372 107.4065 111.2517 111.4588 110.4907 110.3392 105.9341 110.2442 107.6961 112.5138 109.1689 107.8161 109.363 112.4799 110.2275 107.7102 107.8336 109.3693 109.1826 111.253 107.4067 111.4555 110.4957 105.9358 110.3343 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 1 5 5 5 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 6 6 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 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 9 10 9 10 1 11 1 11 2 12 2 12 3 13 3 13 4 14 4 14 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 24 25 26 24 25 89.6293 -82.4139 -98.1564 89.8004 -9.6358 170.3831 178.9844 -0.9966 176.913 -2.586 -11.9922 168.5089 177.2054 -2.3515 -11.8928 168.5503 -9.6327 170.1849 179.1767 -1.0057 4.7828 125.8169 -116.1893 -175.2373 -54.2032 63.7906 116.3667 -2.6476 -123.2436 -64.1472 176.8386 56.2426 -123.0486 116.5738 -2.4561 56.4969 -63.8808 177.0894 125.7505 4.7094 -116.2548 -54.0559 -175.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 188.0965999999999 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85914 0.97739 0.85064 1.28243 1.08720 1.01512 0.36502 0.27985 0.33984 1.13250 0.85916 0.97724 0.85190 1.07315 1.25569 1.06024 0.20363 0.40269 0.37149 1.13250 0.85915 0.97727 0.85141 1.05761 1.06478 1.26918 0.19673 0.37293 0.40310 1.13251 0.85914 0.97677 0.85013 1.27087 1.01954 1.09579 0.35566 0.34232 0.28580 1.15930 0.83088 0.83074 0.73140 0.84730 1.04041 1.16735 0.04818 0.12518 0.35238 1.15927 0.83091 0.82851 0.72897 0.85544 1.16049 1.04378 0.04362 0.34365 0.14999 1.17456 0.81407 0.80256 0.21299 0.93652 0.80983 0.73474 0.06606 0.07531 0.13307 1.17457 0.81412 0.80216 0.21162 0.89069 0.84000 0.75102 0.04033 0.10023 0.13956 1.17456 0.81411 0.80144 0.21888 0.87476 0.75366 0.85418 0.04098 0.14146 0.08836 1.17456 0.81404 0.80163 0.21242 0.93814 0.73919 0.80499 0.06368 0.12721 0.08806 1.17415 0.81426 0.72952 0.70363 0.84895 0.96533 0.94668 0.12871 0.21762 0.21053 1.17414 0.81424 0.72740 0.71948 0.93302 0.89812 0.93075 0.19668 0.18149 0.19924 1.17414 0.81426 0.72731 0.71762 0.94505 0.92700 0.88939 0.21143 0.19247 0.17276 1.17415 0.81423 0.72935 0.70556 0.85039 0.95041 0.95760 0.12726 0.22569 0.20822 0.50839 0.23584 0.50482 0.22746 0.50671 0.24307 0.50766 0.21976 0.50670 0.21719 0.51196 0.25301 0.51142 0.25550 0.50679 0.22227 0.50674 0.21957 0.50514 0.22758 0.50947 0.23720 0.50687 0.24251 0.1351 -0.8564 3.3338 3.4447 -88.8946 -84.5315 -83.6265 -7.4148 -1.6275 0.2014 -3.2104 1.1527 2.0577 -7.4148 -1.6275 0.2014 -7.5984 -17.1999 16.1649 4.6751 14.0920 -34.0502 1.0193 7.9243 14.4940 -2.4614 -1692.5026 -820.7260 -792.8514 -76.6943 -18.4680 26.0395 6.6866 13.7001 -9.1562 -399.4697 -381.9629 -270.2412 2.6341 1.1008 13.8169 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205371 0.000000 4.133208 5.625402 0.000000 3.508039 4.139433 4.205081 0.000000 2.325555 2.344339 3.606637 2.644502 0.000000 2.643895 3.606801 2.344203 2.325775 1.422699 0.000000 1.254702 2.971491 4.389737 3.211917 1.457487 2.419747 0.000000 3.683971 1.255105 4.467913 3.207547 1.438794 2.453572 2.593137 0.000000 3.203978 4.466266 1.255045 3.684100 2.453391 1.438855 3.261892 3.374647 0.000000 3.211398 4.392923 2.970758 1.254739 2.419850 1.457419 3.152923 3.263768 2.592935 0.000000 2.437996 2.780386 5.849571 4.172650 2.549805 3.803252 1.508535 3.051608 4.671412 4.439702 0.000000 4.816899 2.442372 4.327515 3.390852 2.509092 2.777683 3.902690 1.518689 3.532528 3.332516 4.544448 0.000000 3.388552 4.321758 2.442608 4.816906 2.776956 2.508987 3.330871 3.529803 1.518698 3.902510 4.489780 3.980793 0.000000 4.169254 5.852877 2.778860 2.438035 3.803060 2.549686 4.437975 4.673877 3.051000 1.508651 5.813143 4.493824 4.543959 0.000000 2.533296 3.870439 6.434325 4.782029 3.441596 4.526752 2.116677 4.124546 5.318376 5.051368 1.100592 5.599289 5.116733 6.307876 0.000000 3.190177 2.530548 6.336298 3.930872 2.817928 4.096371 2.167296 2.955519 5.188512 4.486647 1.102596 4.355288 5.201491 5.933607 1.810141 0.000000 3.143745 2.508225 6.136612 4.956772 2.887153 4.232843 2.169870 3.072982 4.897797 5.114066 1.102583 4.582272 4.401962 6.503906 1.808468 1.760371 0.000000 4.959033 3.136188 4.388506 2.713265 2.826623 2.799692 4.160379 2.164654 3.777024 2.833163 4.891523 1.104060 4.575913 3.905797 5.879678 4.574522 5.152225 0.000000 5.733574 2.539344 5.338424 4.295573 3.412685 3.861735 4.707109 2.128560 4.550834 4.387050 5.082730 1.099603 4.813828 5.538929 6.173944 4.769281 4.967640 1.795922 0.000000 4.988461 3.197147 3.630023 3.868721 2.804749 2.679775 4.249446 2.192766 2.982561 3.443408 5.105920 1.103706 3.408013 4.353644 6.124145 5.118639 5.080579 1.784035 1.797793 0.000000 3.872732 3.627524 3.195949 4.990578 2.683463 2.805764 3.448521 2.982388 2.192309 4.250083 4.357082 3.407077 1.103644 5.105277 5.140549 4.965131 4.064600 4.212679 4.065237 2.860143 0.000000 2.708673 4.374874 3.137290 4.955773 2.793137 2.824231 2.825838 3.767396 2.164441 4.158560 3.894316 4.570126 1.104047 4.890942 4.345030 4.766472 3.826036 5.140893 5.401374 4.209192 1.784173 0.000000 4.289515 5.334277 2.539959 5.733743 3.861396 3.412856 4.383527 4.550373 2.128744 4.706948 5.533013 4.817889 1.099591 5.081915 6.095447 6.285041 5.392567 5.411359 5.602103 4.071155 1.797803 1.796054 0.000000 3.925498 6.336682 2.526015 3.189890 4.094534 2.816802 4.482960 5.188737 2.952983 2.167378 5.930960 5.203873 4.353122 1.102546 6.289079 6.230070 6.620724 4.776833 6.288360 4.960947 5.116463 4.573714 4.765600 0.000000 4.778116 6.439209 3.868903 2.533239 4.526519 3.441449 5.049285 5.321680 4.123878 2.116791 6.308156 5.121562 5.598639 1.100606 6.736625 6.292159 7.104741 4.356315 6.103531 5.137492 6.123912 5.878335 6.172882 1.810166 0.000000 4.954407 6.141070 2.509533 3.144119 4.234123 2.888022 5.113737 4.901718 3.074192 2.169946 6.505143 4.407875 4.583430 1.102604 7.105438 6.624764 7.073679 3.839879 5.399959 4.062832 5.080177 5.153556 4.969507 1.760367 1.808443 0.000000 0.8692304 0.5772656 0.5663273 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= 162 162 162 162 162 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= 5886 NPrTT= 30220 LenC2= 5606 LenP2D= 19138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.88D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -720.982794661379 -719.730802392207 1.251992269172 -720.835890239231 -1.105087847025 -721.535488869361 -0.699598630130 -721.538135739815 -0.002646870454 -721.556555844125 -0.018420104310 -721.557506248357 -0.000950404233 -721.557551828885 -0.000045580528 -721.557567569125 -0.000015740241 -721.557569587523 -0.000002018397 -721.557737297526 -0.000167710003 -721.557737469978 -0.000000172452 -721.557737428631 0.000000041347 -721.557737492243 -0.000000063612 -721.557737499513 -0.000000007270 -721.557737499646 -0.000000000133 -721.557737499763 -0.000000000117 -721.557737499757 0.000000000005 -721.557737500 18 7.190582975585e+02 -3.640469277270e+03 1.223497750606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31365799e-02 -3.36925948e-01 1.31161332e+00 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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031824354 0.014657172 -0.004455123 -0.033885802 0.008310216 -0.004137571 0.030648426 -0.003422028 -0.006660076 -0.032595670 -0.009041197 -0.012118259 0.027029953 0.010139345 0.009464353 -0.010924021 -0.011176243 -0.006049234 -0.041695536 0.002438831 -0.005829001 0.016288731 -0.022039300 0.009468373 -0.023746235 0.017213373 0.029577645 0.038460050 0.000978012 -0.009009144 -0.002437841 0.002354982 -0.000631156 0.002994935 0.000664513 0.000790443 -0.005263663 -0.001515759 -0.002576810 0.003874789 -0.006407541 -0.012003648 0.003696048 0.005048030 -0.002395421 -0.005470713 -0.007003150 0.002289914 -0.006466380 -0.006303125 0.003912838 0.007118344 -0.002566556 -0.003760613 -0.004877384 -0.000205527 -0.000522341 0.008867087 0.000722514 0.003614314 -0.008594272 -0.002313837 0.004170747 -0.006867660 0.005072202 -0.000434496 0.004487838 0.000124385 -0.000467067 0.005877501 0.002929441 0.007113831 -0.004979652 -0.002970464 -0.005759996 0.006636773 0.004311711 0.006407497 0.041695536 0.012917065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.577358076377 -721.577414320653 -0.000056244276 -721.577411385754 0.000002934898 -721.577415121595 -0.000003735841 -721.577415165994 -0.000000044399 -721.577415190759 -0.000000024765 -721.577415194101 -0.000000003342 -721.577415194172 -0.000000000071 -721.577415194178 -0.000000000006 -721.577415194 9 7.183564713005e+02 -3.628598238380e+03 1.218234570057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.779030 -18.779014 -18.777503 -18.777457 -14.104500 -14.104468 -10.046295 -10.046281 -10.041840 -10.041794 -9.924171 -9.924167 -9.912459 -9.912379 -1.026548 -0.992214 -0.984731 -0.983156 -0.934578 -0.804819 -0.714753 -0.713987 -0.692245 -0.676008 -0.605164 -0.601965 -0.571603 -0.466632 -0.465705 -0.459727 -0.457272 -0.429133 -0.425569 -0.417890 -0.401471 -0.400818 -0.396985 -0.392514 -0.388819 -0.379666 -0.372105 -0.367570 -0.362907 -0.353205 -0.352455 -0.336557 -0.334900 -0.274025 -0.273715 -0.250288 -0.241990 -0.235804 -0.235368 -0.095840 -0.090312 -0.046457 -0.038821 0.034755 0.055901 0.079643 0.087312 0.088162 0.101624 0.103046 0.125495 0.126966 0.128231 0.143406 0.145474 0.151142 0.159756 0.164836 0.166601 0.172564 0.174823 0.179367 0.210324 0.214983 0.216463 0.220047 0.227873 0.241055 0.245060 0.257842 0.262784 0.273728 0.282137 0.288337 0.324146 0.326880 0.332798 0.351653 0.360119 0.371381 0.384497 0.387328 0.406182 0.437586 0.441892 0.456340 0.460733 0.462992 0.490266 0.494246 0.512207 0.529106 0.569188 0.591325 0.615151 0.623978 0.628269 0.640445 0.675184 0.711591 0.720003 0.742443 0.755221 0.798314 0.815823 0.827634 0.833641 0.846566 0.854531 0.881756 0.892064 0.897998 0.929564 0.948929 0.979447 0.987405 0.992599 1.056175 1.068198 1.072629 1.079822 1.112782 1.115302 1.122140 1.133778 1.138347 1.183321 1.223698 1.288843 1.299866 1.388767 1.428872 1.631457 1.633593 1.659864 1.742916 22.335485 22.365242 22.384361 22.392226 22.597730 22.599073 22.606073 22.616458 31.425679 31.456888 41.505331 41.512700 41.519245 41.556160 29.116712 29.116716 29.116605 29.116618 22.046418 22.045315 15.958570 15.958616 15.958155 15.958275 15.954423 15.954462 15.954371 15.954379 2.145684 2.561607 2.643378 2.651927 2.537054 2.206941 1.537270 1.557034 1.535607 1.515024 1.715047 1.685833 1.790819 1.562289 1.726418 1.480579 1.580086 1.295483 1.370742 1.134525 1.428074 1.631561 1.589696 1.701975 1.824409 1.543232 1.721136 1.545744 1.558508 1.351767 1.450599 1.681419 1.661081 2.221038 2.216747 2.404986 2.415209 2.389466 2.398607 2.114496 2.186933 2.179441 2.229476 3.027045 1.310499 1.032890 1.565825 1.953991 1.495194 1.439613 1.517909 1.307154 1.201115 1.189359 1.231749 1.190999 1.366192 1.355786 1.330743 1.298999 1.496316 1.522220 1.284061 2.139144 1.516930 1.244818 1.471435 1.593100 1.561063 1.623309 1.669210 1.535034 1.451104 1.675733 1.535059 1.345128 1.572605 2.309143 2.919634 1.658967 2.756760 2.503610 2.038356 2.419859 2.292221 2.949573 2.749581 1.883120 3.192203 2.357162 2.683873 2.384527 2.522160 2.263020 2.346047 2.306509 2.408307 2.529404 2.298709 2.394426 2.483362 2.673992 2.551285 2.537172 2.663064 2.654905 2.647574 2.814182 2.879243 3.050930 2.709597 2.841911 2.825216 2.799990 3.053720 3.006934 2.805064 2.891861 2.552875 2.610497 2.734153 2.682919 2.631424 2.726661 2.601584 2.917263 2.866044 2.816468 2.764836 2.747419 3.888543 3.923991 5.111582 5.134554 5.164754 5.222145 57.409029 57.403940 57.403890 57.402753 57.387610 57.387486 57.388080 57.387191 80.094772 80.051096 105.846577 105.845660 105.844120 105.841873 7.183564713005D+02 PT1960.400S 2017-09-11T15:18:02.000+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 O N N C C C C C C C C H H H H H H H H H H H H -0.189147 -0.187693 -0.184658 -0.188528 -0.133115 -0.144636 0.240270 0.235706 0.237611 0.236084 -0.739375 -0.774562 -0.771430 -0.742867 0.255771 0.267722 0.250212 0.272580 0.276109 0.235030 0.233071 0.270938 0.273684 0.267282 0.253327 0.250614 0.00000 -14.10447 -10.04630 -10.04628 -10.04184 -10.04179 -9.92417 -9.92417 -9.91246 -9.91238 -1.02655 -0.99221 -0.98473 -0.98316 -0.93458 -0.80482 -0.71475 -0.71399 -0.69225 -0.67601 -0.60516 -0.60196 -0.57160 -0.46663 -0.46571 -0.45973 -0.45727 -0.42913 -0.42557 -0.41789 -0.40147 -0.40082 -0.39698 -0.39251 -0.38882 -0.37967 -0.37211 -0.36757 -0.36291 -0.35321 -0.35246 -0.33656 -0.33490 -0.27403 -0.27371 -0.25029 -0.24199 -0.23580 -0.23537 -0.09584 -0.09031 -0.04646 -0.03882 0.03475 0.05590 0.07964 0.08731 0.08816 0.10162 0.10305 0.12549 0.12697 0.12823 0.14341 0.14547 0.15114 0.15976 0.16484 0.16660 0.17256 0.17482 0.17937 0.21032 0.21498 0.21646 0.22005 0.22787 0.24105 0.24506 0.25784 0.26278 0.27373 0.28214 0.28834 0.32415 0.32688 0.33280 0.35165 0.36012 0.37138 0.38450 0.38733 0.40618 0.43759 0.44189 0.45634 0.46073 0.46299 0.49027 0.49425 0.51221 0.52911 0.56919 0.59132 0.61515 0.62398 0.62827 0.64045 0.67518 0.71159 0.72000 0.74244 0.75522 0.79831 0.81582 0.82763 0.83364 0.84657 0.85453 0.88176 0.89206 0.89800 0.92956 0.94893 0.97945 0.98741 0.99260 1.05617 1.06820 1.07263 1.07982 1.11278 1.11530 1.12214 1.13378 1.13835 1.18332 1.22370 1.28884 1.29987 1.38877 1.42887 1.63146 1.63359 1.65986 1.74292 22.33549 22.36524 22.38436 22.39223 22.59773 22.59907 22.60607 22.61646 31.42568 31.45689 41.50533 41.51270 41.51925 41.55616 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 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 -18.77903 -18.77901 -18.77750 -18.77746 -14.10450 -14.10447 -10.04630 -10.04628 -10.04184 -10.04179 -9.92417 -9.92417 -9.91246 -9.91238 -1.02655 -0.99221 -0.98473 -0.98316 -0.93458 -0.80482 -0.71475 -0.71399 -0.69225 -0.67601 -0.60516 -0.60196 -0.57160 -0.46663 -0.46571 -0.45973 -0.45727 -0.42913 -0.42557 -0.41789 -0.40147 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85912 0.97630 0.86647 1.23327 1.10186 1.03730 0.34366 0.30729 0.35974 1.13253 0.85915 0.97687 0.86336 1.04754 1.28560 1.04200 0.21071 0.42148 0.37658 1.13253 0.85915 0.97687 0.86332 1.04577 1.09540 1.23401 0.20978 0.38790 0.41093 1.13254 0.85912 0.97632 0.86639 1.21475 1.01155 1.14607 0.33197 0.34562 0.33318 1.15934 0.83088 0.82905 0.75636 0.84877 1.03085 1.15161 0.04942 0.16140 0.35904 1.15934 0.83088 0.82908 0.75633 0.84911 1.15385 1.02819 0.04748 0.34886 0.17385 1.17467 0.81403 0.80619 0.23603 0.92757 0.78953 0.71989 0.04606 0.07444 0.13575 1.17466 0.81410 0.80497 0.23092 0.87066 0.84420 0.73056 0.03823 0.09541 0.14621 1.17466 0.81410 0.80497 0.23084 0.86686 0.75224 0.82629 0.03852 0.14113 0.10020 1.17467 0.81403 0.80617 0.23607 0.92633 0.72902 0.78157 0.04503 0.12474 0.08643 1.17417 0.81429 0.72866 0.70935 0.84378 0.95932 0.94471 0.12354 0.21538 0.21200 1.17417 0.81429 0.72596 0.72369 0.92956 0.88122 0.93704 0.19164 0.17115 0.20935 1.17417 0.81429 0.72596 0.72374 0.93522 0.91587 0.89676 0.19792 0.19454 0.17954 1.17417 0.81429 0.72867 0.70939 0.84838 0.94758 0.95175 0.12389 0.22172 0.20531 0.50541 0.24633 0.50033 0.23099 0.49984 0.23700 0.50159 0.22078 0.50496 0.22869 0.50471 0.25195 0.50472 0.25197 0.50165 0.22085 0.50495 0.22866 0.50032 0.23082 0.50541 0.24638 0.49988 0.23718 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 O N N C C C C C C C C H H H H H H H H H H H H -0.217556 -0.215818 -0.215682 -0.217520 -0.176720 -0.176965 0.275835 0.250090 0.250192 0.275925 -0.725206 -0.758059 -0.757996 -0.725156 0.248263 0.268678 0.263159 0.277628 0.266350 0.243348 0.243310 0.277507 0.266380 0.268868 0.248206 0.262939 0.00000 3.65534157e-02 -2.83321652e-01 8.92139087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0929 -0.7201 2.2676 2.3810 -88.2017 -83.2174 -83.0216 -7.3223 -2.0415 0.2949 -3.3881 1.5962 1.7920 -7.3223 -2.0415 0.2949 -9.5616 -12.2487 -4.1293 0.1202 14.2437 -46.3124 1.7245 10.3651 9.5630 -1.5352 -1663.7528 -836.2197 -804.3004 -79.3187 -6.0275 20.5667 -3.9252 20.2222 -9.3885 -393.1196 -392.4257 -275.0521 4.0316 9.7536 4.1233 0 -721.5774152 7.265E-9 9.799E-5 -2.5189932,1.1867081,1.332285,-5.4439188,-1.5178133,0.2192533 C01 [X(C8H12N2O4)] 0.0365534 -0.2833217 0.8921391 @ -0.000048268 -0.000042136 -0.000274046 0.000071844 0.000034728 -0.000114405 -0.000103966 -0.000022700 -0.000019502 0.000038878 0.000113621 -0.000017100 0.000056982 -0.000139146 -0.000121191 -0.000109440 0.000071246 0.000023669 0.000001401 0.000235133 0.000572809 -0.000064150 0.000062473 0.000115942 0.000115488 0.000037555 -0.000052022 -0.000013240 -0.000181569 0.000072232 0.000157841 -0.000062099 -0.000129583 -0.000056524 -0.000011874 -0.000010502 0.000064915 -0.000008172 -0.000019532 -0.000133139 -0.000024773 0.000009405 -0.000021699 -0.000036216 -0.000018168 -0.000082333 -0.000028478 -0.000041913 0.000023957 -0.000016553 0.000029032 0.000027762 -0.000021784 -0.000022803 0.000046560 -0.000006501 0.000001257 0.000015586 -0.000026567 0.000015736 -0.000047216 -0.000013289 0.000037025 -0.000022490 0.000007668 -0.000005201 -0.000042108 -0.000002325 0.000009150 0.000074432 0.000049527 -0.000040211 0.000016283 0.000026749 0.000000708 0.000032644 0.000005481 -0.000000786 188.0965999999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000165069 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27005.inp" -scrdir="/scratch/" chk=000165069-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 000165069 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000602 0.000114 0.033092 0.009010 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.217831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.4297986531 164 384 164 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 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.205371 0.000000 4.133208 5.625401 0.000000 3.508039 4.139433 4.205080 0.000000 2.325555 2.344338 3.606637 2.644501 0.000000 2.643894 3.606800 2.344203 2.325775 1.422700 0.000000 1.254702 2.971491 4.389737 3.211917 1.457487 2.419747 0.000000 3.683971 1.255105 4.467912 3.207547 1.438794 2.453572 2.593137 0.000000 3.203979 4.466266 1.255045 3.684099 2.453392 1.438855 3.261892 3.374646 0.000000 3.211398 4.392923 2.970757 1.254739 2.419850 1.457418 3.152924 3.263768 2.592934 0.000000 2.437996 2.780385 5.849571 4.172650 2.549805 3.803252 1.508535 3.051607 4.671412 4.439702 0.000000 4.816899 2.442372 4.327515 3.390852 2.509092 2.777684 3.902691 1.518689 3.532528 3.332517 4.544449 0.000000 3.388552 4.321757 2.442608 4.816905 2.776956 2.508987 3.330871 3.529802 1.518698 3.902509 4.489780 3.980793 0.000000 4.169255 5.852877 2.778859 2.438036 3.803060 2.549686 4.437976 4.673877 3.050999 1.508651 5.813143 4.493824 4.543959 0.000000 2.533296 3.870439 6.434324 4.782029 3.441595 4.526751 2.116676 4.124546 5.318375 5.051368 1.100593 5.599290 5.116733 6.307876 0.000000 3.190176 2.530549 6.336298 3.930871 2.817928 4.096371 2.167296 2.955519 5.188511 4.486647 1.102595 4.355288 5.201491 5.933607 1.810141 0.000000 3.143745 2.508225 6.136611 4.956772 2.887153 4.232843 2.169869 3.072982 4.897796 5.114066 1.102583 4.582273 4.401962 6.503906 1.808469 1.760371 0.000000 4.959033 3.136188 4.388506 2.713265 2.826624 2.799693 4.160380 2.164655 3.777024 2.833163 4.891524 1.104060 4.575912 3.905797 5.879679 4.574523 5.152225 0.000000 5.733574 2.539344 5.338423 4.295573 3.412685 3.861735 4.707109 2.128560 4.550833 4.387049 5.082729 1.099602 4.813828 5.538929 6.173944 4.769281 4.967640 1.795922 0.000000 4.988461 3.197147 3.630022 3.868721 2.804749 2.679776 4.249446 2.192766 2.982561 3.443408 5.105920 1.103706 3.408012 4.353645 6.124145 5.118639 5.080579 1.784036 1.797793 0.000000 3.872732 3.627524 3.195949 4.990578 2.683464 2.805765 3.448521 2.982388 2.192309 4.250082 4.357082 3.407077 1.103643 5.105277 5.140548 4.965131 4.064600 4.212680 4.065237 2.860143 0.000000 2.708672 4.374873 3.137290 4.955772 2.793136 2.824230 2.825838 3.767395 2.164441 4.158560 3.894316 4.570126 1.104047 4.890942 4.345030 4.766471 3.826035 5.140893 5.401374 4.209192 1.784173 0.000000 4.289516 5.334277 2.539959 5.733743 3.861396 3.412856 4.383528 4.550373 2.128744 4.706948 5.533013 4.817889 1.099591 5.081915 6.095448 6.285041 5.392568 5.411359 5.602103 4.071155 1.797803 1.796055 0.000000 3.925498 6.336682 2.526015 3.189890 4.094534 2.816802 4.482960 5.188737 2.952983 2.167378 5.930960 5.203873 4.353122 1.102546 6.289078 6.230070 6.620723 4.776833 6.288360 4.960948 5.116463 4.573714 4.765601 0.000000 4.778117 6.439208 3.868903 2.533239 4.526519 3.441449 5.049286 5.321680 4.123878 2.116791 6.308156 5.121563 5.598639 1.100606 6.736625 6.292159 7.104741 4.356315 6.103530 5.137492 6.123913 5.878335 6.172882 1.810166 0.000000 4.954407 6.141070 2.509533 3.144120 4.234124 2.888022 5.113738 4.901719 3.074193 2.169946 6.505144 4.407876 4.583430 1.102604 7.105438 6.624765 7.073679 3.839879 5.399960 4.062833 5.080177 5.153557 4.969507 1.760367 1.808443 0.000000 C8H12N2O4 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 0 188.0965999999999 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:26O1O1O1O1NNC3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s3s6;s4s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8692305 0.5772656 0.5663273 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= 30220 LenC2= 5606 LenP2D= 19138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.88D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -721.026454888969 -719.908973087768 1.117481801201 -720.912973747931 -1.004000660163 -721.565244841248 -0.652271093317 -721.562224492083 0.003020349166 -721.574465610422 -0.012241118339 -721.577256011029 -0.002790400608 -721.577292801873 -0.000036790844 -721.577294697179 -0.000001895306 -721.577419943556 -0.000125246377 -721.577420050595 -0.000000107039 -721.577420063736 -0.000000013142 -721.577420196573 -0.000000132837 -721.577420207728 -0.000000011155 -721.577420207922 -0.000000000194 -721.577420208035 -0.000000000113 -721.577420208031 0.000000000003 -721.577420208 17 7.183563823723e+02 -3.628598164745e+03 1.218234563511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 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= 7.26D-15 1.23D-09 XBig12= 2.00D+02 5.04D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.26D-15 1.23D-09 XBig12= 1.35D+02 2.08D+00. 78 vectors produced by pass 2 Test12= 7.26D-15 1.23D-09 XBig12= 4.80D-01 9.03D-02. 78 vectors produced by pass 3 Test12= 7.26D-15 1.23D-09 XBig12= 2.75D-04 1.56D-03. 52 vectors produced by pass 4 Test12= 7.26D-15 1.23D-09 XBig12= 3.15D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 7.26D-15 1.23D-09 XBig12= 3.44D-12 2.06D-07. 1 vectors produced by pass 6 Test12= 7.26D-15 1.23D-09 XBig12= 4.23D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.186 4.486 103.339 -0.005 -0.018 99.799 253.180 37.970 183.872 -0.079 -0.101 173.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.900S 2017-09-11T15:23:28.000+02:00 -18.77903 -18.77901 -18.77751 -18.77746 -14.10451 -14.10447 -10.04629 -10.04627 -10.04185 -10.04179 -9.92418 -9.92417 -9.91246 -9.91238 -1.02655 -0.99221 -0.98473 -0.98316 -0.93458 -0.80482 -0.71475 -0.71399 -0.69225 -0.67601 -0.60516 -0.60197 -0.57160 -0.46663 -0.46571 -0.45973 -0.45727 -0.42913 -0.42557 -0.41789 -0.40147 -0.40082 -0.39699 -0.39251 -0.38882 -0.37967 -0.37211 -0.36757 -0.36291 -0.35320 -0.35245 -0.33656 -0.33490 -0.27403 -0.27371 -0.25029 -0.24199 -0.23581 -0.23537 -0.09584 -0.09031 -0.04646 -0.03882 0.03477 0.05590 0.07960 0.08732 0.08816 0.10163 0.10305 0.12549 0.12696 0.12822 0.14337 0.14547 0.15115 0.15976 0.16483 0.16660 0.17256 0.17482 0.17935 0.21028 0.21500 0.21646 0.22006 0.22788 0.24102 0.24506 0.25786 0.26279 0.27372 0.28212 0.28835 0.32414 0.32688 0.33285 0.35169 0.36012 0.37141 0.38450 0.38734 0.40619 0.43758 0.44191 0.45635 0.46073 0.46297 0.49028 0.49428 0.51221 0.52909 0.56918 0.59132 0.61516 0.62397 0.62828 0.64042 0.67515 0.71162 0.72003 0.74244 0.75523 0.79829 0.81583 0.82763 0.83364 0.84655 0.85455 0.88177 0.89205 0.89799 0.92957 0.94897 0.97946 0.98740 0.99261 1.05618 1.06819 1.07262 1.07982 1.11278 1.11531 1.12214 1.13379 1.13834 1.18332 1.22364 1.28885 1.29986 1.38876 1.42887 1.63147 1.63361 1.65985 1.74290 22.33549 22.36524 22.38436 22.39222 22.59773 22.59907 22.60607 22.61646 31.42568 31.45688 41.50534 41.51270 41.51924 41.55615 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 O N N C C C C C C C C H H H H H H H H H H H H -0.217527 -0.215837 -0.215744 -0.217519 -0.176689 -0.176864 0.275762 0.250138 0.250234 0.275913 -0.725252 -0.758106 -0.758048 -0.725194 0.248278 0.268683 0.263165 0.277626 0.266357 0.243356 0.243331 0.277530 0.266398 0.268864 0.248206 0.262938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N C C C C C C C C -0.217527 -0.215837 -0.215744 -0.217519 -0.176689 -0.176864 0.275762 0.250138 0.250234 0.275913 0.054875 0.029233 0.029211 0.054814 0.00000 2.73952274e-03 4.08645835e-03 9.36684729e-01 1.31185598e+02 4.48622268e+00 1.03338861e+02 -5.27482602e-03 -1.84237619e-02 9.97987978e+01 -7.4975 -0.0008 0.0003 0.0005 6.6381 12.4536 46.3927 55.2373 70.5335 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 46.3900 55.1926 70.5249 74.8422 84.4257 104.2414 125.5635 172.3838 180.5325 186.3341 197.5368 198.6359 252.9496 342.9644 363.9364 386.3225 391.6024 393.2558 407.1162 442.1433 548.3341 550.4493 555.0128 565.3731 602.4912 621.2442 623.3595 634.1652 821.7995 924.6345 930.8657 967.0354 1003.3278 1032.3851 1033.1716 1036.1544 1040.1729 1042.4149 1043.2334 1145.9444 1208.1728 1217.0642 1235.7304 1265.2730 1380.9712 1385.5184 1388.8335 1389.1165 1429.5032 1429.7916 1445.5662 1445.9917 1448.9327 1449.5226 1463.7289 1467.8971 1626.9168 1637.1278 1642.5228 1645.5594 3003.5170 3004.0524 3013.4461 3013.4798 3093.1898 3093.5752 3104.1720 3104.2882 3135.2077 3135.3370 3136.6311 3136.9451 6.5741 4.1694 4.6890 3.6268 4.3860 6.0450 4.9651 1.0524 1.0339 4.4854 1.0462 1.0555 4.6782 3.2321 3.3665 11.0274 3.3270 5.0187 5.9570 6.5962 2.8913 4.0298 2.8197 3.9946 3.9771 3.7806 3.9200 3.6193 5.0935 3.1953 3.1926 2.1950 2.0751 2.1029 1.7532 1.8057 1.7537 1.7219 2.0688 5.1058 3.6417 4.2357 5.2429 6.0953 1.2141 1.2197 1.2083 1.2150 1.0835 1.0809 1.0536 1.0499 1.0676 1.0612 1.0505 1.0486 8.0068 8.2461 9.9643 9.9022 1.0371 1.0370 1.0357 1.0357 1.0976 1.0976 1.0962 1.0962 1.1031 1.1031 1.1003 1.1002 0.0083 0.0075 0.0137 0.0120 0.0184 0.0387 0.0461 0.0184 0.0199 0.0918 0.0241 0.0245 0.1764 0.2240 0.2627 0.9697 0.3006 0.4573 0.5817 0.7597 0.5122 0.7194 0.5117 0.7523 0.8506 0.8597 0.8975 0.8576 2.0268 1.6096 1.6299 1.2094 1.2308 1.3205 1.1026 1.1422 1.1180 1.1024 1.3266 3.9504 3.1320 3.6966 4.7171 5.7493 1.3642 1.3795 1.3731 1.3813 1.3045 1.3019 1.2971 1.2933 1.3206 1.3137 1.3261 1.3312 12.4865 13.0216 15.8387 15.7982 5.5121 5.5139 5.5414 5.5414 6.1874 6.1892 6.2232 6.2237 6.3885 6.3891 6.3778 6.3788 1.9816 9.4385 0.9251 0.4817 7.6103 0.0025 0.3492 0.4887 0.0041 7.3145 0.3687 0.0741 12.1954 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