Gaussian 09 GINC-KIMIK2065 CBGUSER 000234355 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.07919999999996 0 1 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21871.inp" -scrdir="/scratch/" chk=000234355.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 7 17 8 18 12 19 12 9 15 16 7 8 12 10 11 10 11 13 14 1.346 1.0206 1.3586 0.9952 1.4112 0.9854 1.2055 1.3806 1.0033 1.0046 1.4273 1.4244 1.4426 1.3977 1.3916 1.4111 1.42 1.0859 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 9 9 15 7 7 8 1 1 6 2 2 6 5 5 10 7 7 9 8 8 9 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 18 19 15 16 16 8 12 12 6 10 10 6 11 11 10 11 11 9 13 13 9 14 14 4 6 6 114.7423 112.843 112.8502 121.6239 121.3557 117.0195 115.6259 125.1536 119.2205 123.6141 113.9471 122.4387 115.0143 121.2631 123.7226 119.8365 119.7472 120.4163 119.4543 118.6955 121.8502 118.3422 120.9839 120.674 116.0406 110.9528 133.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 19 19 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 2 2 6 6 5 5 11 11 5 5 10 10 1 1 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 7 8 8 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 6 10 6 11 4 6 10 11 10 11 1 10 1 10 2 11 2 11 3 4 3 4 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 14 -0.0273 179.98 179.9906 -0.0118 0.0169 -179.9815 179.8331 -0.1971 0.1829 -179.8473 -179.9715 0.0205 0.0336 -179.9744 179.9835 -0.0141 -0.0213 179.9811 0.0039 -179.9941 -179.9908 0.0112 179.9865 -0.0272 -0.0062 179.9801 179.9961 0.0064 -0.0065 -179.9962 179.9538 -0.032 -0.0158 179.9984 -179.9477 0.0419 0.0219 -179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3525 LenP2D= 12579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.02D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01531 0.01544 0.01688 0.01801 0.01892 0.01938 0.01948 0.01953 0.01963 0.02012 0.02032 0.02043 0.02070 0.02238 0.02322 0.07249 0.14025 0.15732 0.16000 0.16000 0.16001 0.16189 0.18124 0.21865 0.23336 0.23898 0.24761 0.25000 0.25021 0.27905 0.30210 0.33164 0.35261 0.35808 0.38082 0.40111 0.41556 0.42005 0.44005 0.44891 0.45380 0.46736 0.46916 0.47152 0.48960 0.49450 0.49971 0.52287 0.60044 0.95330 1.44833 RFO step: Lambda=-3.11697388D-07. 1 2 0.00049985 0.00000026 0.00000023 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.60865 1.91725 2.63906 1.87283 2.76150 1.87320 2.36003 2.62278 1.91960 1.92006 2.74181 2.71803 2.76349 2.65759 2.65319 2.67700 2.69420 2.06662 2.07433 1.89992 1.92298 1.88883 2.11473 2.10411 2.06434 2.02731 2.15085 2.10502 2.14358 2.01659 2.12301 2.05096 2.09861 2.13362 2.10317 2.09705 2.08296 2.10324 2.05863 2.12131 2.09622 2.09382 2.09315 2.04725 1.94244 2.29350 0.00204 -3.13923 -3.14013 0.00090 0.00016 -3.14061 3.14081 -0.00074 -0.00122 3.14042 -3.14133 -0.00008 -0.00033 3.14093 3.14129 0.00027 0.00027 -3.14075 -0.00259 3.13998 3.13839 -0.00223 3.14103 -0.00054 -0.00025 3.14137 -3.14114 0.00031 -0.00014 3.14131 -3.14116 0.00041 0.00039 -3.14123 3.14135 -0.00011 -0.00019 3.14153 -0.00018 -0.00003 -0.00013 -0.00004 0.00020 0.00001 -0.00022 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 0.00005 -0.00006 -0.00008 -0.00008 -0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00008 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00007 0.00006 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 -0.00010 -0.00002 -0.00012 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00009 -0.00010 0.00003 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 -0.00003 -0.00009 0.00010 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00009 -0.00003 0.00001 0.00002 -0.00009 0.00012 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00008 -0.00010 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00001 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00007 0.00002 0.00008 0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00036 0.00008 -0.00012 -0.00006 0.00073 -0.00002 -0.00026 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00006 -0.00015 -0.00012 0.00000 0.00001 -0.00007 0.00020 -0.00005 0.00040 0.00006 0.00006 -0.00012 -0.00004 0.00006 -0.00002 -0.00009 0.00016 -0.00006 -0.00025 0.00010 0.00015 -0.00009 -0.00003 0.00012 0.00002 0.00002 -0.00005 -0.00019 0.00006 0.00013 -0.00012 -0.00025 0.00037 -0.00063 -0.00116 0.00020 0.00002 0.00055 -0.00052 0.00015 0.00011 -0.00017 -0.00021 -0.00081 -0.00026 -0.00094 -0.00039 0.00003 0.00021 0.00016 0.00035 -0.00003 -0.00130 -0.00017 -0.00144 0.00066 0.00051 0.00015 0.00000 0.00012 0.00008 -0.00006 -0.00011 -0.00002 0.00013 0.00002 0.00017 -0.00002 0.00003 -0.00006 -0.00001 -0.00039 0.00001 -0.00022 -0.00009 0.00062 -0.00001 -0.00028 -0.00008 -0.00005 -0.00004 -0.00010 -0.00009 0.00004 -0.00010 -0.00017 -0.00017 -0.00002 0.00001 -0.00008 0.00016 -0.00014 0.00050 0.00006 0.00007 -0.00012 -0.00001 0.00011 -0.00011 -0.00012 0.00016 -0.00004 -0.00034 0.00022 0.00012 -0.00009 -0.00004 0.00013 -0.00001 0.00002 0.00000 -0.00019 0.00004 0.00015 -0.00009 -0.00017 0.00027 -0.00062 -0.00112 0.00019 0.00002 0.00058 -0.00053 0.00013 0.00009 -0.00014 -0.00018 -0.00077 -0.00025 -0.00089 -0.00037 0.00003 0.00021 0.00015 0.00033 0.00003 -0.00128 -0.00009 -0.00141 0.00063 0.00049 0.00014 0.00000 0.00012 0.00008 -0.00006 -0.00011 -0.00003 0.00012 0.00001 0.00016 -0.00001 0.00003 -0.00005 -0.00001 2.60826 1.91727 2.63885 1.87274 2.76212 1.87319 2.35975 2.62269 1.91955 1.92003 2.74171 2.71794 2.76353 2.65749 2.65302 2.67683 2.69419 2.06663 2.07426 1.90009 1.92285 1.88933 2.11479 2.10418 2.06422 2.02730 2.15097 2.10491 2.14346 2.01675 2.12297 2.05062 2.09883 2.13374 2.10308 2.09701 2.08309 2.10323 2.05865 2.12131 2.09604 2.09386 2.09329 2.04715 1.94227 2.29377 0.00142 -3.14035 -3.13994 0.00092 0.00073 -3.14115 3.14093 -0.00065 -0.00136 3.14025 3.14109 -0.00032 -0.00122 3.14056 3.14132 0.00048 0.00041 -3.14042 -0.00256 3.13870 3.13829 -0.00364 -3.14153 -0.00005 -0.00011 3.14137 -3.14102 0.00039 -0.00021 3.14121 -3.14118 0.00053 0.00040 -3.14107 3.14134 -0.00008 -0.00024 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000048 0.002847 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 11 7 17 8 18 12 19 12 9 15 16 7 8 12 10 11 10 11 13 14 1.3804 1.0146 1.3965 0.9911 1.4613 0.9913 1.2489 1.3879 1.0158 1.0161 1.4509 1.4383 1.4624 1.4063 1.404 1.4166 1.4257 1.0936 1.0977 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 12 9 9 15 7 7 8 1 1 6 2 2 6 5 5 10 7 7 9 8 8 9 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 18 19 15 16 16 8 12 12 6 10 10 6 11 11 10 11 11 9 13 13 9 14 14 4 6 6 108.8576 110.1788 108.2219 121.1653 120.5565 118.2782 116.1565 123.2349 120.6086 122.8181 115.5421 121.6398 117.5111 120.2415 122.2473 120.5028 120.1524 119.3449 120.5069 117.9511 121.542 120.1046 119.9668 119.9285 117.2986 111.2934 131.408 -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 = 0.0001|-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 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 17 17 18 18 19 19 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 2 2 6 6 5 5 11 11 5 5 10 1 1 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 7 8 8 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 6 10 6 11 4 6 10 11 10 11 1 10 1 10 2 11 2 11 3 4 3 4 9 13 9 13 9 14 9 14 7 13 7 13 8 14 8 0.1168 -179.8649 -179.9161 0.0516 0.0091 -179.9438 179.9551 -0.0421 -0.0698 179.933 180.0151 -0.0043 -0.0187 179.9619 179.9826 0.0156 0.0154 -179.9515 -0.1485 179.9074 179.8163 -0.1279 -180.0325 -0.0309 -0.0144 179.9872 -179.9743 0.018 -0.0082 179.9841 -179.9751 0.0233 0.0221 -179.9795 179.9862 -0.0061 -0.011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13219 0.85956 0.93980 0.88390 1.10343 1.12068 1.26698 0.27592 0.33856 0.50599 1.13228 0.85942 0.95087 0.88868 1.19134 0.98399 1.29532 0.39338 0.19077 0.50644 1.13223 0.85959 0.93406 0.88306 1.04329 1.15078 1.29365 0.30455 0.39632 0.55117 1.13244 0.85921 0.97425 0.83097 1.20109 1.17445 1.03814 0.32322 0.29533 0.36435 1.15900 0.83140 0.81370 0.74676 0.95886 0.99520 1.21598 0.18754 0.23298 0.55607 1.17408 0.81404 0.73403 0.42911 0.87854 0.89860 0.92403 -0.00580 -0.09225 0.28961 1.17444 0.81384 0.77932 0.29813 0.93741 0.82677 0.77562 -0.05122 -0.01394 0.17703 1.17443 0.81380 0.77963 0.31493 0.93672 0.81634 0.78969 -0.02259 -0.05111 0.17644 1.17446 0.81408 0.77521 0.28113 0.83675 0.95990 0.75998 -0.08409 -0.35146 0.16830 1.17417 0.81418 0.73502 0.54257 0.89720 0.91660 0.87634 0.24734 0.14658 0.28026 1.17413 0.81421 0.72960 0.54142 0.89929 0.90524 0.89829 0.23198 0.20252 0.31397 1.17453 0.81386 0.80276 0.16569 0.92657 0.79550 0.76873 0.13694 0.08783 0.16227 0.51267 0.23451 0.51858 0.25699 0.50162 0.18965 0.49971 0.18514 0.44105 0.15128 0.48035 0.16138 0.46863 0.13980 -4.3038 -0.4526 -0.2408 4.3342 -47.6016 -64.2533 -72.3902 12.9380 2.1836 1.4525 13.8134 -2.8383 -10.9751 12.9380 2.1836 1.4525 -43.5204 -25.5834 -15.3120 -22.9882 43.4120 -2.1570 12.3459 4.0957 -10.3056 -1.2208 -1119.1578 -688.4100 -86.3082 118.7812 2.1882 63.6624 -25.3684 -32.2138 -41.7809 -366.8988 -308.1984 -153.2912 2.0643 -4.2548 3.1220 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.904855 0.000000 2.490764 4.275539 0.000000 4.243567 2.724772 2.317141 0.000000 4.791798 4.866827 6.435427 6.614253 0.000000 2.486315 2.423786 2.413728 2.472677 4.274519 0.000000 1.380438 3.724390 2.792172 3.759282 3.719305 1.450906 0.000000 3.746279 1.396532 3.766300 3.035732 3.717981 1.438317 2.452297 0.000000 3.671974 3.730867 5.083369 5.247078 1.387913 2.886618 2.450969 2.451924 0.000000 2.357440 4.220728 4.198211 4.960992 2.434958 2.494729 1.406337 2.824238 1.416609 0.000000 4.207172 2.428288 4.900490 4.437335 2.438611 2.488978 2.829388 1.404009 1.425711 2.453361 0.000000 3.001217 2.828074 1.461323 1.248872 5.736568 1.462374 2.563089 2.519768 4.348740 3.847019 3.818400 0.000000 2.529627 5.313822 4.794628 5.887829 2.706067 3.468180 2.148376 3.917462 2.196274 1.093607 3.457147 4.709716 0.000000 5.304576 2.667927 5.884040 5.115026 2.682085 3.477744 3.927078 2.171585 2.190703 3.448962 1.097689 4.690768 4.370922 0.000000 5.709641 4.990923 7.163773 7.063188 1.015808 4.875677 4.547626 4.049996 2.101759 3.361238 2.654756 6.314687 3.719139 2.462709 0.000000 4.891056 5.773704 6.833808 7.301241 1.016055 4.872913 4.044644 4.542595 2.095834 2.646171 3.363060 6.321648 2.485148 3.695425 1.744181 0.000000 1.014568 4.870299 1.590542 3.650090 5.629247 2.508150 1.959673 3.924411 4.406059 3.213483 4.679315 2.482076 3.525505 5.763077 6.494718 5.822121 0.000000 5.692554 0.991058 5.253775 3.676100 4.804169 3.261807 4.423084 1.971637 3.881293 4.661834 2.461810 3.813770 5.743243 2.266399 4.723487 5.780621 5.758321 0.000000 3.422771 4.774506 0.991255 2.350083 7.392343 3.257235 3.779269 4.504089 6.027455 5.185601 5.735038 2.005982 5.781230 6.665305 8.090137 7.816305 2.455838 5.765510 0.000000 1.5052134 0.7477906 0.4995930 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3514 LenP2D= 12507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.03D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -625.585346313002 -625.671905910474 -0.086559597472 -625.735472552437 -0.063566641963 -625.282902145070 0.452570407368 -625.818647748835 -0.535745603765 -625.854322676654 -0.035674927819 -625.855600636752 -0.001277960098 -625.855656019308 -0.000055382556 -625.855666176793 -0.000010157485 -625.855668066072 -0.000001889279 -625.855668936196 -0.000000870124 -625.855668994748 -0.000000058552 -625.855669084577 -0.000000089829 -625.855669145148 -0.000000060571 -625.855669155323 -0.000000010175 -625.855669155476 -0.000000000152 -625.855669155520 -0.000000000044 -625.855669155510 0.000000000010 -625.855669156 18 6.237174389507e+02 -2.865887183853e+03 9.172534048452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69323475e+00 -1.78055832e-01 -9.47245060e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024040139 0.034121780 0.004870047 0.008000982 -0.033780369 -0.003451663 0.001793814 0.042444089 0.004856665 0.038120362 -0.063849314 -0.005547414 -0.000140855 -0.000036218 -0.000083000 -0.010857965 -0.004861708 -0.000981465 -0.002027694 -0.004175145 -0.000538171 -0.003973569 0.006679814 0.000613180 -0.004976169 0.001797434 0.000027250 -0.004316208 -0.008481399 -0.001165184 0.000184140 0.010943829 0.001235541 -0.021829907 0.037894251 0.003322835 -0.001692440 0.004200265 0.000416078 -0.005451624 -0.009004954 -0.001246561 -0.005152444 -0.010525181 -0.001400967 -0.003252125 0.010185543 0.001037534 -0.012582926 -0.011974419 -0.001930998 0.001561597 0.004829411 0.000588206 0.002552891 -0.006407708 -0.000621914 0.063849314 0.015406283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.867202736807 -625.867227764643 -0.000025027837 -625.867225423755 0.000002340888 -625.867228237118 -0.000002813363 -625.867228328190 -0.000000091072 -625.867228344340 -0.000000016150 -625.867228345922 -0.000000001582 -625.867228346012 -0.000000000090 -625.867228346008 0.000000000005 -625.867228346031 -0.000000000023 -625.867228346 10 6.230715935456e+02 -2.845525601361e+03 9.073659436195e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 O O O O O O O O O O O O O O O O O O O O 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 -18.807859 -18.799292 -18.772585 -18.753067 -14.027466 -10.030134 -9.986538 -9.979451 -9.971925 -9.923348 -9.908951 -9.897316 -1.003621 -0.981879 -0.961415 -0.922229 -0.860041 -0.770923 -0.697446 -0.679218 -0.608685 -0.580546 -0.543120 -0.528427 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-0.13249 0.14368 0.07567 0.00147 -0.02066 -0.15768 0.32491 0.01287 0.47491 0.00316 -0.13237 0.05400 -0.71501 -0.08408 1.18301 -1.14935 0.41293 -0.06840 -0.39402 -0.01346 -0.06361 -0.01229 -0.18855 0.79201 0.04322 -0.67034 0.63083 0.09604 -0.17672 0.04726 0.35504 -0.12268 -0.15966 0.12661 -0.23520 -0.06736 -0.03455 0.05135 -0.05592 -0.00656 -0.04364 0.02628 -0.02595 -0.01002 -0.01499 -0.00346 -0.00770 -0.00555 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13227 0.85947 0.94551 0.89558 1.10078 1.10221 1.26454 0.26293 0.34727 0.51021 1.13234 0.85937 0.95432 0.89901 1.17379 0.97483 1.29886 0.38360 0.20451 0.51223 1.13229 0.85955 0.93587 0.90147 1.03907 1.12515 1.29768 0.32094 0.39568 0.55664 1.13255 0.85912 0.97915 0.85197 1.19324 1.14162 1.03745 0.33742 0.30624 0.37630 1.15903 0.83140 0.81253 0.75785 0.95240 0.98949 1.21338 0.18890 0.23854 0.55385 1.17414 0.81408 0.73320 0.45597 0.86692 0.88852 0.91374 -0.03335 -0.13514 0.29188 1.17449 0.81388 0.77527 0.34404 0.92773 0.81469 0.76986 -0.03776 -0.00944 0.18509 1.17448 0.81384 0.77607 0.35305 0.92639 0.80169 0.78672 -0.00434 -0.04899 0.18008 1.17446 0.81409 0.77430 0.29010 0.83480 0.95483 0.76000 -0.08340 -0.33733 0.16896 1.17419 0.81419 0.73545 0.54749 0.89450 0.91442 0.86781 0.24858 0.13485 0.27874 1.17418 0.81422 0.72985 0.55316 0.89283 0.89928 0.88980 0.21751 0.18796 0.31322 1.17466 0.81387 0.80033 0.23751 0.90858 0.77255 0.75180 0.13147 0.07842 0.17369 0.50952 0.24226 0.51219 0.27558 0.49489 0.19311 0.49361 0.18796 0.44814 0.14404 0.48480 0.15973 0.46526 0.13576 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C H H H H H H H -0.420782 -0.392868 -0.564339 -0.215055 -0.697373 0.030040 0.242153 0.241014 0.649187 -0.610231 -0.672006 0.157110 0.248215 0.212240 0.311995 0.318431 0.407818 0.355471 0.398983 0.00000 -1.90817245e+00 -2.35656727e-01 -1.11774061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8501 -0.5990 -0.2841 4.8952 -47.2245 -66.3369 -72.8643 12.7707 2.1056 1.2639 14.9174 -4.1950 -10.7223 12.7707 2.1056 1.2639 -49.9937 -28.5445 -15.7345 -28.5981 42.5679 -2.4206 11.2928 3.7028 -11.0867 -1.7888 -1144.0696 -736.4993 -87.8047 115.0644 0.1876 55.7677 -29.3200 -34.3380 -43.9949 -377.9333 -315.7371 -159.4402 1.7288 -5.4281 0.7731 0 -625.8672283 4.573E-9 7.87E-5 11.0907096,-3.118907,-7.9718026,9.4947195,1.5654378,0.9396827 C01 [X(C7H7N1O4)] -1.9081724 -0.2356567 -0.1117741 @ -0.000027580 -0.000192400 -0.000021448 -0.000023281 0.000100461 0.000009001 0.000101027 0.000117616 0.000032054 -0.000112551 0.000180768 0.000050438 0.000037460 -0.000002150 -0.000003552 -0.000078284 0.000052110 0.000024027 0.000013621 0.000127835 0.000003628 -0.000057961 -0.000094453 -0.000005456 0.000065736 0.000062097 0.000015868 -0.000006141 -0.000082708 -0.000005362 0.000018677 -0.000013846 -0.000003723 0.000045029 -0.000387360 -0.000128089 0.000000842 0.000009424 0.000001639 0.000018385 0.000012427 -0.000000962 0.000003901 0.000029494 0.000004999 -0.000002812 -0.000021763 0.000001732 -0.000021851 0.000018727 0.000020342 0.000014271 0.000042171 -0.000000680 0.000011513 0.000041550 0.000005543 162.07919999999996 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000234355 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22389.inp" -scrdir="/scratch/" chk=000234355-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000400 0.000082 0.007051 0.001732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.141407e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.2208150027 134 316 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.904855 0.000000 2.490764 4.275539 0.000000 4.243567 2.724771 2.317141 0.000000 4.791798 4.866828 6.435428 6.614253 0.000000 2.486314 2.423786 2.413727 2.472677 4.274519 0.000000 1.380438 3.724391 2.792173 3.759282 3.719306 1.450906 0.000000 3.746278 1.396532 3.766300 3.035732 3.717982 1.438318 2.452297 0.000000 3.671974 3.730867 5.083369 5.247078 1.387914 2.886618 2.450968 2.451924 0.000000 2.357440 4.220728 4.198212 4.960992 2.434958 2.494729 1.406337 2.824239 1.416609 0.000000 4.207172 2.428289 4.900491 4.437335 2.438612 2.488978 2.829388 1.404009 1.425711 2.453362 0.000000 3.001217 2.828074 1.461324 1.248872 5.736569 1.462373 2.563089 2.519768 4.348740 3.847020 3.818399 0.000000 2.529626 5.313823 4.794628 5.887828 2.706067 3.468180 2.148375 3.917462 2.196274 1.093607 3.457147 4.709716 0.000000 5.304576 2.667928 5.884041 5.115026 2.682086 3.477745 3.927078 2.171586 2.190704 3.448963 1.097690 4.690768 4.370922 0.000000 5.709641 4.990923 7.163773 7.063187 1.015808 4.875677 4.547626 4.049996 2.101759 3.361238 2.654756 6.314686 3.719139 2.462708 0.000000 4.891056 5.773705 6.833808 7.301241 1.016054 4.872914 4.044644 4.542594 2.095834 2.646171 3.363060 6.321648 2.485148 3.695425 1.744181 0.000000 1.014568 4.870299 1.590542 3.650090 5.629248 2.508149 1.959674 3.924411 4.406060 3.213484 4.679316 2.482077 3.525505 5.763077 6.494719 5.822121 0.000000 5.692554 0.991058 5.253776 3.676099 4.804170 3.261808 4.423084 1.971638 3.881293 4.661835 2.461810 3.813770 5.743243 2.266399 4.723487 5.780621 5.758321 0.000000 3.422771 4.774506 0.991254 2.350083 7.392343 3.257235 3.779270 4.504089 6.027455 5.185602 5.735038 2.005982 5.781229 6.665305 8.090137 7.816305 2.455838 5.765510 0.000000 C7H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:10,11,9,7,8,6,12,5,1,2,3,4/E:(1,2)(4,5)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:19OOOO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s6;s2s6;s5;s7s9;s8s9;s3s4s6;s10;s11;s5;s5;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.5052134 0.7477905 0.4995930 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= 3741 NPrTT= 19579 LenC2= 3514 LenP2D= 12507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.03D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -625.600728290233 -625.678036424967 -0.077308134734 -625.713388141046 -0.035351716079 -625.320587446907 0.392800694138 -625.843022681339 -0.522435234431 -625.864683192972 -0.021660511633 -625.867159997908 -0.002476804936 -625.867234233034 -0.000074235126 -625.867243899551 -0.000009666517 -625.867245716752 -0.000001817202 -625.867230653357 0.000015063395 -625.867230698434 -0.000000045076 -625.867230780489 -0.000000082056 -625.867230839193 -0.000000058704 -625.867230854655 -0.000000015462 -625.867230854990 -0.000000000336 -625.867230855082 -0.000000000092 -625.867230855081 0.000000000002 -625.867230855 18 6.230715860550e+02 -2.845525569618e+03 9.073659377057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 5.22D+02 1.63D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 1.17D+02 2.65D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 1.00D+00 1.30D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 6.77D-04 3.02D-03. 47 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 1.63D-07 3.82D-05. 11 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 1.05D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 1.67D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.065 1.598 113.113 -0.012 0.006 40.656 351.131 18.702 249.091 -0.075 -0.008 57.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.900S 2017-12-15T12:30:55.000+01:00 -18.80786 -18.79929 -18.77259 -18.75307 -14.02746 -10.03013 -9.98654 -9.97945 -9.97192 -9.92335 -9.90895 -9.89732 -1.00362 -0.98188 -0.96142 -0.92223 -0.86004 -0.77092 -0.69745 -0.67922 -0.60869 -0.58055 -0.54312 -0.52843 -0.49523 -0.47737 -0.45760 -0.44570 -0.41271 -0.40637 -0.39740 -0.38411 -0.36297 -0.35574 -0.34570 -0.33498 -0.31969 -0.31391 -0.28578 -0.27347 -0.23620 -0.22326 -0.19416 -0.19135 -0.06873 -0.02551 0.01602 0.02600 0.03900 0.04595 0.08131 0.08966 0.11987 0.12064 0.13895 0.15229 0.17625 0.19070 0.19339 0.21617 0.22578 0.24917 0.25852 0.26188 0.28779 0.29022 0.29548 0.33043 0.33223 0.34887 0.36121 0.37629 0.38723 0.39025 0.39785 0.40682 0.41954 0.42384 0.42561 0.43961 0.44207 0.50522 0.50577 0.52080 0.52635 0.54543 0.57817 0.60680 0.63896 0.64110 0.65095 0.68154 0.70110 0.71398 0.71814 0.73414 0.74121 0.78558 0.80197 0.80341 0.81647 0.85119 0.86932 0.89753 0.92983 0.97422 0.99395 1.01354 1.04838 1.08548 1.11098 1.13067 1.14228 1.16514 1.24460 1.28868 1.33116 1.43121 1.58266 1.70824 1.72486 1.77278 22.22628 22.49899 22.55809 22.57333 22.67593 22.69102 22.76526 31.47406 41.45499 41.51134 41.55093 41.55993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C H H H H H H H -0.420746 -0.392890 -0.564316 -0.215045 -0.697394 0.030148 0.241997 0.241272 0.649138 -0.610201 -0.672128 0.157028 0.248209 0.212233 0.311993 0.318428 0.407819 0.355468 0.398985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.012926 -0.037422 -0.165332 -0.215045 -0.066973 0.030148 0.241997 0.241272 0.649138 -0.361992 -0.459895 0.157028 0.00000 -1.91328645e+00 2.20350041e-01 4.24493934e-03 1.64064649e+02 1.59791818e+00 1.13112559e+02 -1.21215592e-02 5.91598398e-03 4.06562359e+01 -7.6852 -0.0010 -0.0009 -0.0009 2.7553 6.3419 55.6933 83.6183 198.2537 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 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 55.6792 83.6167 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