Gaussian 09 GINC-KIMIK2034 CBGUSER 000052687 EM64L-G09RevD.01 18-May-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 112.1099 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13752.inp" -scrdir="/scratch/" chk=000052687.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 000052687 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 14 14 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 5 5 5 6 6 7 7 6 7 4 4 5 7 6 8 9 10 11 12 13 1.8088 1.8178 1.235 1.3076 1.4659 1.4635 1.5255 1.0971 1.0997 1.0933 1.0947 1.0954 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 2 3 3 3 6 6 8 1 1 1 5 5 10 1 1 1 3 3 12 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 5 7 7 3 6 8 9 8 9 9 5 10 11 10 11 11 3 12 13 12 13 13 93.1804 114.7111 115.5764 107.9009 109.9089 106.7055 111.6341 111.3787 109.5779 110.1108 107.4445 104.3928 111.0667 108.9566 111.9412 111.2927 109.1005 107.3094 108.7856 107.4117 111.9703 112.3787 108.8189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 5 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 8 8 8 9 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 5 10 11 3 12 13 2 2 6 8 9 6 8 9 1 12 13 1 12 13 1 10 11 1 10 11 1 10 11 -17.8056 -138.619 101.1769 -8.4676 -129.7951 112.5748 179.9958 53.4572 -179.2861 61.018 -59.0874 -48.8911 -168.5871 71.3076 163.9167 -76.7793 46.0592 34.0031 153.3072 -83.8544 40.2566 160.4856 -77.1282 161.2727 -78.4983 43.8879 -80.754 39.475 161.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1660 LenP2D= 6116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.07D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00469 0.01017 0.03641 0.03971 0.04844 0.05677 0.06267 0.06468 0.07433 0.08715 0.09049 0.10397 0.10974 0.11572 0.11917 0.16680 0.20573 0.21476 0.22699 0.24941 0.28692 0.32952 0.33804 0.34036 0.34116 0.34257 0.34351 0.34534 0.36262 0.40469 0.49708 0.86419 RFO step: Lambda=-6.27630161D-07. 1 2 3 0.00122326 0.00000198 0.00000000 0.00001042 0.00001029 0.00001029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.61280 3.63766 2.42175 2.64323 2.78539 2.76678 2.92297 2.08258 2.08843 2.07917 2.07973 2.08152 2.08038 1.59954 2.04523 2.16919 2.00466 1.99787 1.85588 1.88875 1.91294 1.97080 1.92578 1.90822 1.84227 1.88363 1.89427 1.95816 1.95118 1.92996 1.83427 1.94781 1.88317 1.90251 1.95381 1.94004 -0.30740 -2.40427 1.78676 -0.09565 -2.15528 1.99168 -2.96575 -0.22152 1.98902 -0.13293 -2.21259 -0.79244 -2.91439 1.28914 -2.22355 -0.13353 2.02001 0.52890 2.61891 -1.51073 0.63449 2.68168 -1.42180 2.70321 -1.53279 0.64692 -1.43868 0.60851 2.78822 -0.00011 -0.00006 -0.00007 0.00053 0.00012 0.00012 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00011 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00005 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00055 0.00035 -0.00014 0.00132 0.00015 0.00024 0.00003 0.00004 -0.00007 0.00005 0.00002 0.00008 -0.00009 0.00012 -0.00102 -0.00086 0.00065 0.00014 -0.00005 0.00017 -0.00012 -0.00020 0.00027 -0.00007 0.00006 0.00023 0.00021 -0.00045 0.00013 -0.00014 -0.00010 0.00023 0.00052 -0.00030 -0.00056 0.00018 -0.00154 -0.00116 -0.00125 0.00224 0.00253 0.00179 0.00110 -0.00205 -0.00171 -0.00155 -0.00148 0.00144 0.00161 0.00167 0.00096 0.00102 0.00068 -0.00247 -0.00240 -0.00275 0.00033 0.00040 -0.00003 0.00039 0.00046 0.00003 0.00036 0.00043 0.00000 -0.00042 -0.00033 -0.00022 0.00063 0.00024 0.00030 -0.00005 -0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00009 -0.00015 -0.00037 -0.00009 0.00007 -0.00019 -0.00012 0.00003 -0.00011 0.00030 0.00013 -0.00019 0.00010 0.00037 -0.00036 -0.00004 0.00030 -0.00026 -0.00026 -0.00011 0.00026 0.00006 -0.00021 -0.00062 -0.00052 0.00024 0.00033 0.00058 0.00117 -0.00018 -0.00084 -0.00082 -0.00100 0.00034 0.00037 0.00018 0.00083 0.00064 0.00082 -0.00040 -0.00059 -0.00041 0.00015 0.00019 0.00014 -0.00002 0.00002 -0.00002 0.00031 0.00035 0.00031 -0.00097 0.00002 -0.00036 0.00196 0.00039 0.00053 -0.00002 -0.00004 -0.00009 0.00006 -0.00001 0.00009 -0.00006 0.00012 -0.00089 -0.00098 0.00032 0.00005 0.00002 -0.00003 -0.00024 -0.00017 0.00016 0.00023 0.00022 0.00002 0.00030 -0.00007 -0.00025 -0.00018 0.00021 -0.00002 0.00026 -0.00040 -0.00030 0.00025 -0.00173 -0.00178 -0.00175 0.00248 0.00285 0.00237 0.00227 -0.00224 -0.00257 -0.00236 -0.00249 0.00179 0.00199 0.00186 0.00178 0.00166 0.00149 -0.00287 -0.00299 -0.00316 0.00048 0.00060 0.00012 0.00037 0.00049 0.00000 0.00067 0.00079 0.00030 3.61183 3.63768 2.42138 2.64518 2.78578 2.76731 2.92295 2.08254 2.08834 2.07923 2.07972 2.08161 2.08032 1.59966 2.04433 2.16821 2.00498 1.99792 1.85590 1.88872 1.91271 1.97063 1.92594 1.90845 1.84248 1.88365 1.89457 1.95809 1.95094 1.92978 1.83448 1.94779 1.88343 1.90211 1.95351 1.94029 -0.30913 -2.40604 1.78501 -0.09317 -2.15243 1.99405 -2.96348 -0.22376 1.98645 -0.13529 -2.21508 -0.79065 -2.91240 1.29100 -2.22177 -0.13187 2.02150 0.52602 2.61592 -1.51389 0.63497 2.68228 -1.42168 2.70358 -1.53230 0.64692 -1.43801 0.60930 2.78852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000076 0.004213 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.964120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 5 5 5 6 6 7 7 6 7 4 4 5 7 6 8 9 10 11 12 13 1.9118 1.925 1.2815 1.3987 1.474 1.4641 1.5468 1.1021 1.1052 1.1003 1.1005 1.1015 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 4 4 5 2 3 3 3 6 6 8 1 1 1 5 5 10 1 1 1 3 3 12 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 5 7 7 3 6 8 9 8 9 9 5 10 11 10 11 11 3 12 13 12 13 13 91.6469 117.1828 124.2853 114.8586 114.4695 106.3343 108.2173 109.6035 112.9185 110.3392 109.3329 105.5541 107.9241 108.5337 112.1944 111.7946 110.5785 105.0957 111.6015 107.8975 109.006 111.945 111.156 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 5 7 4 4 4 7 7 7 4 4 4 5 5 5 3 3 3 8 8 8 9 9 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 7 7 7 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 5 10 11 3 12 13 2 2 6 8 9 6 8 9 1 12 13 1 12 13 1 10 11 1 10 11 1 10 -17.6125 -137.7543 102.3736 -5.4805 -123.4883 114.1147 -169.9249 -12.6923 113.9624 -7.6162 -126.7719 -45.4035 -166.982 73.8622 -127.3999 -7.6508 115.7379 30.3035 150.0526 -86.5587 36.3535 153.6488 -81.4631 154.8823 -87.8225 37.0656 -82.4303 34.865 -DE/DX = 0.0|-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 0 112.1099 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 4.352700 0.000000 2.651257 2.082053 0.000000 3.864643 1.235025 1.307599 0.000000 2.640163 3.419688 1.465854 2.336903 0.000000 1.808793 4.475961 2.400267 3.608862 1.525455 0.000000 1.817750 2.614407 1.463519 2.346070 2.368424 2.634535 0.000000 3.613406 3.801311 2.130316 2.668124 1.097126 2.156922 3.338757 0.000000 3.015321 3.789830 2.129194 2.652220 1.099746 2.165665 2.727763 1.771026 0.000000 2.426668 5.423965 3.351301 4.459805 2.183727 1.093300 3.523597 2.641266 2.413282 0.000000 2.399270 4.771720 2.805237 4.013477 2.176719 1.094678 3.197768 2.415780 3.066551 1.782380 0.000000 2.405492 2.574229 2.131009 2.796070 3.303014 3.448354 1.095356 4.157653 3.787745 4.411343 3.764226 0.000000 2.387640 2.848035 2.137195 2.596328 2.847551 3.294632 1.096941 3.864584 2.778579 3.977838 4.064933 1.782769 0.000000 5.1079206 1.6141810 1.2832862 -9.96052 -9.94467 -7.69708 -5.72061 -5.71544 -5.70477 -1.11013 -0.92920 -0.78816 -0.71798 -0.65962 -0.57452 -0.54997 -0.48969 -0.46329 -0.45326 -0.41869 -0.40210 -0.38758 -0.37055 -0.36377 -0.33693 -0.30062 -0.24922 -0.20452 -0.18946 -0.11230 -0.00686 0.02053 0.08476 0.08697 0.09707 0.11744 0.13265 0.14937 0.15944 0.18009 0.19113 0.21621 0.23494 0.24582 0.25847 0.27596 0.28209 0.30919 0.33783 0.35492 0.36553 0.41447 0.46723 0.48042 0.49665 0.54367 0.55608 0.56923 0.62282 0.64487 0.66720 0.69555 0.74137 0.75251 0.81397 0.83517 0.89631 0.95817 1.00610 1.04840 1.06370 1.09712 1.13191 1.18420 1.32119 1.41143 1.61881 5.12117 5.13469 5.19137 7.35977 22.46830 22.53697 22.59993 31.27952 31.47951 41.48638 191.60451 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 O|O|O|O|O|O|O|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 -88.09290 -18.78841 -14.12158 -14.07784 -9.97128 -9.96052 -9.94467 -7.69708 -5.72061 -5.71544 -5.70477 -1.11013 -0.92920 -0.78816 -0.71798 -0.65962 -0.57452 -0.54997 -0.48969 -0.46329 -0.45326 -0.41869 -0.40210 -0.38758 -0.37055 -0.36377 -0.33693 -0.30062 -0.24922 -0.20452 -0.18946 -0.11230 -0.00686 0.02053 0.08476 0.08697 0.09707 0.11744 0.13265 0.14937 0.15944 0.18009 0.19113 0.21621 0.23494 0.24582 0.25847 0.27596 0.28209 0.30919 0.33783 0.35492 0.36553 0.41447 0.46723 0.48042 0.49665 0.54367 0.55608 0.56923 0.62282 0.64487 0.66720 0.69555 0.74137 0.75251 0.81397 0.83517 0.89631 0.95817 1.00610 1.04840 1.06370 1.09712 1.13191 1.18420 1.32119 1.41143 1.61881 5.12117 5.13469 5.19137 7.35977 22.46830 22.53697 22.59993 31.27952 31.47951 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0.00621 0.30895 0.52323 -0.29030 -1.96647 0.67076 0.23264 1.01923 -0.28429 0.10792 -0.19084 0.46672 0.07797 -0.10874 0.43846 0.39009 -0.56248 -0.13338 -0.68203 1.14226 -0.87656 0.68175 -0.66374 0.56650 -1.06563 -0.61521 -0.12022 2.26381 -0.13041 1.23301 0.85311 0.18485 0.36105 -0.12896 0.03417 0.02682 -0.05586 -0.12034 -0.11597 0.01039 0.04110 -0.00522 0.02796 -0.01023 -0.00004 0.00001 -0.00022 -0.00016 -0.00045 -0.00015 0.00003 -0.00050 -0.00001 0.00001 0.00012 0.00613 0.02327 0.02974 0.07726 -0.02711 -0.02520 0.13043 0.02901 -0.01099 -0.15771 -0.04958 -0.10834 0.08856 0.08205 -0.08080 -0.00152 0.01378 -0.07667 -0.09735 0.03260 0.04379 -0.00698 0.01193 0.01137 -0.01769 0.00124 -0.06895 0.05425 -0.08615 0.04284 -0.05531 0.00616 0.01256 -0.05895 -0.06593 -0.03507 0.01557 0.01880 0.12847 -0.02650 0.05377 -0.00733 -0.00954 -0.01773 0.02159 -0.14216 -0.00486 -0.13985 0.08206 -0.03599 -0.06272 0.01630 -0.24611 0.12887 0.03119 0.05195 -0.17716 0.19094 0.08771 0.51814 -0.95604 -0.44389 0.46901 0.27665 0.43669 -0.44148 0.10168 -0.13006 -0.01376 -0.00092 0.00661 0.04416 0.01549 0.01846 -0.00446 0.01487 0.00585 -0.00280 0.00849 0.00014 -0.00015 -0.00023 -0.00095 0.00491 -0.00123 -0.00042 0.00198 -0.00119 -0.00095 -0.00124 -0.00573 -0.01343 -0.02060 -0.02231 0.00173 -0.01958 0.04064 0.00190 0.00099 -0.09118 -0.01751 -0.03167 0.04648 0.06908 -0.07493 -0.01190 0.05692 -0.10821 -0.16207 0.05680 0.19615 0.04244 0.27616 0.57689 -0.32569 0.17451 -1.24634 0.71643 -1.19722 0.13752 -0.47608 -0.33601 -0.11136 -1.20887 -0.69540 -0.52369 0.01466 -0.28734 1.04217 0.26195 0.11065 -0.11981 -0.24117 -0.11210 0.31519 -0.34003 0.25879 -0.36503 0.32378 0.15832 0.17653 -0.12620 0.58408 0.21892 -0.42320 -0.86673 0.33251 -0.31657 0.89733 -1.63219 1.54074 0.56162 -1.63406 -0.55187 -0.60026 -0.39365 0.12799 0.13764 0.09424 0.11529 0.13595 -0.15553 -0.07106 -0.20940 -0.04221 0.02510 0.03253 0.00779 -0.02905 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74102 1.22740 0.97689 1.00911 1.07607 0.82837 1.79121 1.79329 1.81303 0.21203 0.21163 0.20856 0.60932 0.63628 0.88815 0.37033 0.42007 0.91953 1.13262 0.85898 0.98439 0.91854 1.22654 1.08995 1.02031 0.37270 0.28439 0.34618 1.15942 0.83061 0.86600 0.64642 0.93304 0.94748 1.16027 0.02361 0.08318 0.35774 1.16022 0.82979 0.94847 0.83402 0.87340 1.06254 0.84064 0.03316 0.15350 0.19932 1.17426 0.81422 0.73662 0.58886 0.82037 0.89063 0.94989 0.05043 0.13890 0.17525 1.17422 0.81422 0.72006 0.77046 0.91346 0.82194 0.96366 0.14990 0.09963 0.29198 1.17423 0.81422 0.72631 0.79051 0.84791 0.84560 0.98248 0.13000 0.11803 0.28233 0.51418 0.21996 0.51376 0.23793 0.51110 0.21607 0.51364 0.19886 0.50965 0.17305 0.51142 0.20013 3.0189 -1.5318 0.6845 3.4538 -58.3800 -46.3750 -48.2079 -5.0496 -0.7141 1.2222 -7.3924 4.6126 2.7797 -5.0496 -0.7141 1.2222 -23.5749 -21.1965 -1.3637 -17.1758 -20.2439 -2.2040 -18.5514 -8.1917 -0.9512 -1.8118 -833.1614 -292.3396 -78.0604 -50.7708 -1.4437 -42.6690 1.4696 -1.1062 0.3436 -194.5487 -146.0978 -64.1271 2.1517 3.7684 -16.9666 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 4.333706 0.000000 2.705019 2.254717 0.000000 3.870401 1.281532 1.398735 0.000000 2.762862 3.586988 1.473967 2.452087 0.000000 1.911810 4.368122 2.418154 3.426913 1.546769 0.000000 1.924966 2.767144 1.464117 2.531271 2.476011 2.751735 0.000000 3.741799 3.740508 2.098270 2.470053 1.102054 2.221407 3.390387 0.000000 3.151837 4.291626 2.118253 3.217439 1.105151 2.191383 2.851779 1.800637 0.000000 2.481992 5.424711 3.357202 4.428080 2.211059 1.100250 3.618984 2.776525 2.425986 0.000000 2.490743 4.386207 2.869209 3.497262 2.206298 1.100545 3.319642 2.470883 3.094884 1.809135 0.000000 2.545581 2.341520 2.099368 2.617360 3.354492 3.542720 1.101495 4.114577 3.878748 4.502404 3.851636 0.000000 2.493986 3.421323 2.135494 3.239954 2.982152 3.429227 1.100890 3.953847 2.951710 4.091462 4.196261 1.816740 0.000000 4.1880312 1.5918963 1.2834014 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1655 LenP2D= 6050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.65D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -700.000558388483 -700.029729495161 -0.029171106678 -700.035453790752 -0.005724295590 -699.884574309057 0.150879481695 -700.117891039049 -0.233316729991 -700.128508301083 -0.010617262035 -700.129501073902 -0.000992772819 -700.129541067901 -0.000039993999 -700.129545139364 -0.000004071464 -700.129560882729 -0.000015743364 -700.129560901901 -0.000000019172 -700.129560779370 0.000000122531 -700.129560992665 -0.000000213295 -700.129561025444 -0.000000032779 -700.129561025666 -0.000000000222 -700.129561025682 -0.000000000016 -700.129561025688 -0.000000000006 -700.129561026 17 6.986393464933e+02 -2.410074459022e+03 6.324384379471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18773986e+00 -6.02648874e-01 2.69290049e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 7 7 6 6 6 1 1 1 1 1 1 0.032879961 0.034413682 0.002065448 -0.067554313 0.050617568 -0.001633631 0.082586569 -0.004099547 0.013433340 -0.037072582 -0.061265816 0.001783500 0.012594506 -0.025722663 -0.000622717 -0.000927533 -0.022236754 -0.007780572 -0.007594679 0.036662284 -0.015600813 -0.005749191 -0.001345225 -0.001939465 -0.001005021 0.001303645 0.006534576 0.002720126 -0.001650190 0.003501584 0.000301552 -0.003277127 -0.004244640 -0.002692156 -0.000035150 -0.000808281 -0.008487238 -0.003364708 0.005311669 0.082586569 0.025228886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.172608560107 -700.172717006301 -0.000108446194 -700.172714327800 0.000002678501 -700.172717470114 -0.000003142313 -700.172718678082 -0.000001207968 -700.172720097564 -0.000001419482 -700.172660297416 0.000059800148 -700.172660431622 -0.000000134206 -700.172660418198 0.000000013424 -700.172660438770 -0.000000020572 -700.172660439554 -0.000000000784 -700.172660439667 -0.000000000112 -700.172660439681 -0.000000000014 -700.172660439675 0.000000000005 -700.172660439675 0.000000000001 -700.172660440 15 6.978148687843e+02 -2.386532712664e+03 6.213245364538e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.14018 0.03504 0.03101 -0.27936 -0.15193 -0.03260 0.08339 -0.40859 0.20565 1.11759 -0.22576 0.20280 -0.21470 -0.71110 -0.07244 0.00645 -1.61723 -0.93278 -0.95263 -0.40494 -1.68458 -0.79007 -0.17995 0.63739 -0.14482 0.20771 0.08337 0.13423 0.10366 -0.12007 -0.08868 -0.18795 -0.05880 -0.00477 -0.00813 0.01408 -0.02159 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74108 1.22730 0.97812 1.00866 1.08233 0.86069 1.79206 1.79104 1.81105 0.21236 0.21252 0.20925 0.61195 0.59900 0.85780 0.47358 0.44371 0.89879 1.13273 0.85893 0.98950 0.92856 1.10162 1.12883 1.06693 0.35359 0.31715 0.38593 1.15947 0.83078 0.85557 0.65505 0.96248 0.94613 1.09305 0.14098 0.08143 0.32439 1.16055 0.82957 0.96764 0.84365 0.81411 1.08073 0.77733 0.08813 0.17030 0.20298 1.17432 0.81428 0.73876 0.60453 0.81607 0.87132 0.95054 0.04977 0.12160 0.17017 1.17436 0.81425 0.72173 0.77136 0.91074 0.77912 0.94332 0.16605 0.12400 0.26562 1.17434 0.81430 0.72587 0.78977 0.82510 0.82169 0.97485 0.13213 0.08576 0.26976 0.50776 0.22284 0.51101 0.24639 0.50864 0.21870 0.51036 0.20975 0.50148 0.20023 0.50843 0.19955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C H H H H H H 0.188702 -0.263762 -0.049317 0.065017 -0.311366 -0.670562 -0.613574 0.269395 0.242606 0.272658 0.279895 0.298288 0.292018 0.00000 1.13575504e+00 -6.34267334e-01 6.99610284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8868 -1.6121 1.7782 3.7543 -57.9085 -46.4275 -48.6124 -5.1576 -3.1443 1.0219 -6.9257 4.5553 2.3704 -5.1576 -3.1443 1.0219 -31.5457 -23.1178 12.7108 -17.8755 -19.9435 9.5671 -15.9922 -9.2114 6.6209 0.0101 -799.9755 -317.6932 -115.0406 -55.9566 -47.0926 -46.0448 3.5356 -22.7155 5.7768 -193.6318 -156.6352 -75.1347 0.7725 -6.0378 -18.0530 0 -700.1726604 2.644E-9 1.368E-4 -5.1490863,3.3867608,1.7623255,-3.834533,-2.3376973,0.7597783 C01 [X(C3H6N2O1S1)] 1.135755 -0.6342673 0.6996103 @ -0.000061611 -0.000146591 0.000018420 0.000015091 -0.000084396 -0.000005388 0.000282403 0.000032369 0.000385552 -0.000451772 0.000017838 -0.000309166 0.000148700 -0.000167852 -0.000028849 -0.000039649 0.000159434 0.000023295 0.000169413 0.000217050 -0.000022818 0.000020060 0.000017417 -0.000031911 -0.000036573 0.000035448 -0.000018581 0.000017486 0.000004290 -0.000002288 0.000001197 -0.000006907 0.000015061 -0.000012590 -0.000022496 -0.000029821 -0.000052156 -0.000055603 0.000006493 112.1099 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052687 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.1099 0 1 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14532.inp" -scrdir="/scratch/" chk=000052687-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 000052687 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 14 14 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (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| 0.000467 0.000155 0.007602 0.002937 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.465138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 367.2206710459 90 204 90 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 4.333707 0.000000 2.705018 2.254717 0.000000 3.870401 1.281532 1.398736 0.000000 2.762862 3.586988 1.473967 2.452087 0.000000 1.911810 4.368122 2.418153 3.426913 1.546768 0.000000 1.924966 2.767144 1.464116 2.531271 2.476011 2.751735 0.000000 3.741799 3.740509 2.098271 2.470054 1.102054 2.221407 3.390387 0.000000 3.151837 4.291626 2.118253 3.217439 1.105151 2.191383 2.851778 1.800637 0.000000 2.481991 5.424712 3.357202 4.428081 2.211058 1.100251 3.618985 2.776525 2.425987 0.000000 2.490743 4.386207 2.869209 3.497263 2.206297 1.100545 3.319643 2.470882 3.094883 1.809135 0.000000 2.545581 2.341520 2.099368 2.617359 3.354491 3.542720 1.101495 4.114577 3.878748 4.502404 3.851637 0.000000 2.493986 3.421323 2.135493 3.239954 2.982151 3.429227 1.100890 3.953847 2.951709 4.091462 4.196261 1.816740 0.000000 C3H6N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1099 AuxInfo=1/0/N:5,6,7,4,3,2,1/CRV:4.2,6.1/rA:13SO1NN2CCCHHHHHH/rB:;;s2s3;s3;s1s5;s1s3;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;; 4.1880326 1.5918962 1.2834015 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= 1711 NPrTT= 8420 LenC2= 1655 LenP2D= 6050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.65D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -700.029255709930 -700.034111437307 -0.004855727377 -700.050748521696 -0.016637084389 -699.769814272624 0.280934249072 -700.155877483097 -0.386063210473 -700.169277398737 -0.013399915639 -700.172598424453 -0.003321025716 -700.172694678165 -0.000096253712 -700.172702846054 -0.000008167889 -700.172703359431 -0.000000513377 -700.172629363464 0.000073995968 -700.172628912659 0.000000450805 -700.172629448113 -0.000000535454 -700.172629480369 -0.000000032256 -700.172629490588 -0.000000010219 -700.172629491265 -0.000000000677 -700.172629491283 -0.000000000018 -700.172629491288 -0.000000000005 -700.172629491282 0.000000000006 -700.172629491 19 6.978149707668e+02 -2.386532953004e+03 6.213246816996e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9323053. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.35D-15 2.38D-09 XBig12= 2.09D+02 1.17D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.35D-15 2.38D-09 XBig12= 1.47D+02 2.64D+00. 39 vectors produced by pass 2 Test12= 4.35D-15 2.38D-09 XBig12= 6.70D-01 1.48D-01. 39 vectors produced by pass 3 Test12= 4.35D-15 2.38D-09 XBig12= 6.58D-04 4.75D-03. 27 vectors produced by pass 4 Test12= 4.35D-15 2.38D-09 XBig12= 1.40D-07 5.69D-05. 3 vectors produced by pass 5 Test12= 4.35D-15 2.38D-09 XBig12= 5.34D-12 3.90D-07. 2 vectors produced by pass 6 Test12= 4.35D-15 2.38D-09 XBig12= 1.04D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 188 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.299 -4.639 66.962 -3.031 -2.073 45.173 183.781 -20.435 126.979 -21.489 0.348 80.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT196.500S 2017-05-18T08:59:45.000+02:00 -88.09610 -18.78989 -14.12335 -14.08228 -9.97500 -9.96984 -9.95103 -7.69648 -5.72016 -5.71586 -5.70456 -1.05323 -0.90340 -0.75143 -0.71219 -0.65443 -0.57230 -0.53850 -0.47255 -0.45941 -0.44931 -0.40935 -0.39093 -0.38230 -0.36474 -0.34897 -0.33405 -0.30501 -0.24374 -0.20724 -0.19817 -0.10704 -0.03075 -0.00348 0.06998 0.08192 0.08856 0.10422 0.11812 0.14134 0.14893 0.15769 0.18957 0.19973 0.21656 0.22752 0.25252 0.25740 0.27418 0.29725 0.34197 0.35025 0.36170 0.40182 0.43748 0.47842 0.50621 0.51504 0.57256 0.58427 0.60433 0.63245 0.66336 0.68609 0.73018 0.73265 0.80981 0.86152 0.90849 0.95264 0.97224 1.03351 1.04888 1.10460 1.13751 1.15240 1.30771 1.33618 1.56569 5.12291 5.13343 5.16862 7.32654 22.43525 22.52128 22.58653 31.27222 31.42202 41.45756 191.55730 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C H H H H H H 0.188749 -0.263750 -0.049366 0.065048 -0.311303 -0.670595 -0.613639 0.269380 0.242594 0.272663 0.279896 0.298296 0.292026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O N N C C C 0.188749 -0.263750 -0.049366 0.065048 0.200671 -0.118036 -0.023317 0.00000 -1.11228457e+00 7.90509274e-01 5.65299019e-01 8.52987083e+01 -4.63933146e+00 6.69615446e+01 -3.03118454e+00 -2.07269695e+00 4.51727839e+01 -29.9970 -12.5217 -8.7323 -0.0005 0.0028 0.0033 57.3016 111.5387 250.9013 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 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 57.1921 111.5135 250.9009 310.3176 353.5042 449.1460 486.0791 601.2417 638.7535 704.7827 817.0296 874.1782 900.2865 956.6434 969.1918 1025.1021 1117.7744 1146.2353 1201.8865 1245.3604 1265.2432 1288.8921 1324.7612 1357.5255 1452.4564 1455.1283 1464.5310 3015.1266 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