Gaussian 09 GINC-KIMIK2067 CBGUSER 000292936 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.0437 0 1 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-767.inp" -scrdir="/scratch/" chk=000292936.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 000292936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 15 5 16 8 6 12 13 7 14 7 8 9 10 11 1.3711 0.9957 1.4268 1.0077 1.2065 1.4801 1.0191 1.0186 1.4943 1.0318 1.55 1.5292 1.1275 1.1146 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 6 6 12 2 2 7 4 4 4 7 7 8 5 5 5 6 6 10 1 1 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 15 16 12 13 13 7 14 14 7 8 9 8 9 9 6 10 11 10 11 11 3 6 6 113.0015 103.5341 110.0708 111.2465 107.3005 106.9802 101.6687 109.392 115.6291 106.2308 108.1709 107.9853 109.4305 109.2265 108.3886 112.3658 109.2945 109.6636 110.3502 106.7768 120.7369 109.4106 129.8309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 12 12 12 13 13 13 2 2 2 14 14 14 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 6 7 14 7 8 9 7 8 9 6 10 11 6 10 11 5 10 11 5 10 11 5 10 11 1 3 1 3 1 3 3.4548 -178.0765 110.3487 -134.9712 66.1684 -174.0734 -56.9104 -52.632 67.1262 -175.7108 -88.627 32.7211 151.0642 162.0026 -76.6493 41.6938 -60.0226 176.979 59.6265 -178.8175 58.1841 -59.1684 62.3894 -60.609 -177.9615 117.5962 -64.1179 -117.7827 60.5033 1.1402 179.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2003 LenP2D= 7415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.61D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00407 0.00537 0.00802 0.00840 0.02102 0.02303 0.04012 0.04499 0.04729 0.05181 0.05276 0.05586 0.06547 0.08632 0.12382 0.12858 0.14878 0.16035 0.16224 0.16959 0.17820 0.18744 0.21319 0.22828 0.24726 0.25001 0.27585 0.30985 0.31259 0.32197 0.32496 0.33197 0.36959 0.42112 0.43377 0.44014 0.44558 0.46405 0.48251 0.48874 0.94401 RFO step: Lambda=-1.10606849D-07. 1 2 0.00078350 0.00000035 0.00000218 0.00000216 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D30 D31 2.64396 1.88112 2.84397 1.87652 2.36481 2.75998 1.93432 1.93424 2.80888 1.95750 2.95972 2.87455 2.09631 2.09529 2.09440 1.90818 1.79310 1.96841 1.99661 2.01827 1.87373 1.79780 1.91863 1.96872 1.91892 1.94890 1.90682 1.84948 1.86704 1.89439 1.96406 1.85484 1.91986 1.91582 1.91355 2.13591 1.94683 2.20039 0.00265 3.13386 2.09554 -2.16268 0.47438 2.60738 -1.60627 -1.87997 0.25304 2.32257 -1.34462 0.78443 2.87901 2.99507 -1.15908 0.93551 -0.89689 -3.05268 1.12353 -3.03668 1.09071 -1.01626 1.24053 -0.91526 -3.02224 2.94600 -0.20644 -1.16788 1.96286 0.82675 -2.32569 -0.00018 -0.00002 0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00007 0.00003 0.00003 0.00007 -0.00001 -0.00003 0.00000 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00001 0.00005 0.00000 -0.00002 0.00006 0.00005 0.00006 0.00008 0.00003 0.00011 0.00002 -0.00008 0.00002 0.00000 0.00011 -0.00002 -0.00013 -0.00015 -0.00022 -0.00010 -0.00008 -0.00009 0.00011 0.00001 -0.00009 -0.00013 -0.00005 0.00015 0.00000 -0.00003 -0.00002 0.00007 0.00000 -0.00002 0.00012 -0.00005 -0.00007 -0.00020 -0.00020 0.00041 0.00024 0.00075 0.00067 0.00081 0.00134 0.00126 0.00140 -0.00048 -0.00041 -0.00047 -0.00030 -0.00023 -0.00029 -0.00025 -0.00025 -0.00028 -0.00024 -0.00025 -0.00027 -0.00033 -0.00034 -0.00036 -0.00034 -0.00033 -0.00028 -0.00028 -0.00032 -0.00032 -0.00035 -0.00003 0.00004 0.00000 0.00001 -0.00014 -0.00005 -0.00006 0.00016 0.00006 -0.00002 0.00021 -0.00001 -0.00007 0.00000 0.00036 -0.00001 0.00022 0.00021 0.00023 -0.00008 -0.00006 -0.00003 -0.00016 0.00006 0.00017 0.00007 0.00009 -0.00023 0.00023 -0.00018 0.00007 -0.00010 0.00007 -0.00008 0.00009 0.00010 -0.00020 0.00040 0.00044 0.00025 0.00015 0.00058 0.00060 0.00046 -0.00023 -0.00020 -0.00035 0.00032 0.00023 0.00008 0.00045 0.00036 0.00021 -0.00057 -0.00043 -0.00032 -0.00059 -0.00045 -0.00034 -0.00039 -0.00026 -0.00014 -0.00025 -0.00020 -0.00036 -0.00031 -0.00034 -0.00030 -0.00045 -0.00005 0.00009 -0.00001 -0.00001 -0.00008 0.00000 0.00000 0.00024 0.00009 0.00010 0.00023 -0.00009 -0.00005 0.00000 0.00047 -0.00003 0.00009 0.00007 0.00002 -0.00018 -0.00014 -0.00012 -0.00005 0.00007 0.00008 -0.00006 0.00003 -0.00008 0.00023 -0.00021 0.00005 -0.00003 0.00007 -0.00010 0.00021 0.00006 -0.00027 0.00020 0.00025 0.00066 0.00039 0.00133 0.00127 0.00126 0.00112 0.00106 0.00106 -0.00016 -0.00018 -0.00039 0.00015 0.00013 -0.00007 -0.00082 -0.00068 -0.00059 -0.00083 -0.00070 -0.00061 -0.00073 -0.00059 -0.00050 -0.00058 -0.00053 -0.00064 -0.00059 -0.00067 -0.00062 2.64351 1.88108 2.84406 1.87652 2.36480 2.75990 1.93433 1.93424 2.80912 1.95759 2.95982 2.87478 2.09622 2.09524 2.09440 1.90865 1.79307 1.96850 1.99668 2.01829 1.87354 1.79766 1.91851 1.96867 1.91899 1.94897 1.90677 1.84951 1.86696 1.89462 1.96385 1.85489 1.91983 1.91589 1.91345 2.13612 1.94689 2.20013 0.00286 3.13410 2.09620 -2.16229 0.47570 2.60865 -1.60501 -1.87885 0.25410 2.32362 -1.34478 0.78425 2.87862 2.99522 -1.15894 0.93543 -0.89771 -3.05336 1.12294 -3.03752 1.09001 -1.01687 1.23980 -0.91586 -3.02274 2.94542 -0.20697 -1.16852 1.96227 0.82609 -2.32631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000030 0.002247 0.000784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314669e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 15 5 16 8 6 12 13 7 14 7 8 9 10 11 1.3991 0.9954 1.505 0.993 1.2514 1.4605 1.0236 1.0236 1.4864 1.0359 1.5662 1.5211 1.1093 1.1088 1.1083 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 6 6 12 2 2 7 4 4 4 7 7 8 5 5 5 6 6 10 1 1 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 15 16 12 13 13 7 14 14 7 8 9 8 9 9 6 10 11 10 11 11 3 6 6 109.3308 102.7371 112.7813 114.3974 115.6381 107.3566 103.0064 109.9293 112.7994 109.9461 111.6635 109.2528 105.9672 106.9737 108.5406 112.5324 106.2746 110.0001 109.7682 109.6381 122.3785 111.5454 126.0731 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 12 12 12 13 13 13 2 2 2 14 14 14 4 4 4 8 8 8 9 9 9 4 4 7 7 9 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 6 7 14 7 8 9 7 8 9 6 10 11 6 10 11 5 10 11 5 10 11 5 10 11 1 3 1 3 1 0.1521 179.5569 120.0655 -123.9123 27.1799 149.3921 -92.0325 -107.7143 14.4979 133.0733 -77.0408 44.9444 164.9551 171.6046 -66.4101 53.6006 -51.3881 -174.9058 64.3735 -173.9892 62.4931 -58.2276 71.0769 -52.4407 -173.1615 168.7936 -11.8282 -66.9146 112.4636 47.3696 -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 0 112.0437 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.858160 0.000000 2.241982 5.271607 0.000000 3.338784 3.913861 3.017119 0.000000 4.625630 1.426829 4.464719 2.997397 0.000000 2.368980 3.112747 2.481392 1.480059 2.469149 0.000000 3.419290 2.348240 3.068876 2.564656 1.494335 1.549953 0.000000 1.371142 4.406496 1.206451 2.407110 3.803683 1.529182 2.490870 0.000000 2.367330 2.860751 3.333242 2.121943 2.736182 1.127497 2.199160 2.178344 0.000000 3.325981 2.451703 3.300035 3.501445 2.177840 2.192575 1.114614 2.711826 2.535205 0.000000 3.908792 3.266177 2.851870 2.846663 2.137995 2.200240 1.113031 2.729989 3.127804 1.788123 0.000000 4.134657 3.585408 3.993009 1.019127 2.724903 2.065063 2.835371 3.311031 2.388055 3.831775 3.237264 0.000000 3.851486 4.432711 2.872046 1.018610 3.269348 2.078652 2.755390 2.675128 2.986773 3.760527 2.620450 1.641222 0.000000 5.446507 1.922513 5.026520 3.828148 1.031834 3.353104 2.078855 4.541407 3.729259 2.580481 2.320486 3.556883 3.891403 0.000000 0.995747 5.792453 2.380621 4.131654 5.530047 3.272380 4.231418 1.984577 3.362117 4.055412 4.566445 5.001524 4.514593 6.295623 0.000000 4.942765 1.007658 5.583311 3.775649 1.929807 3.198896 2.895189 4.603659 2.704380 3.165201 3.871900 3.279413 4.448777 2.623380 5.922114 0.000000 3.5487611 1.1038995 1.0348096 -10.03693 -9.95109 -9.93325 -1.03859 -0.99402 -0.95125 -0.82552 -0.76607 -0.67762 -0.60394 -0.53606 -0.49263 -0.47228 -0.44372 -0.42389 -0.41606 -0.39948 -0.38617 -0.37706 -0.35750 -0.33201 -0.32517 -0.28087 -0.24509 -0.24101 -0.20395 -0.19134 -0.04321 0.01914 0.03929 0.05178 0.07373 0.08806 0.11961 0.12959 0.13427 0.15245 0.15880 0.16472 0.18433 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-1.35806 0.20325 -0.32164 -0.00900 -0.09997 0.30788 0.32234 0.13274 -0.01837 0.25489 -0.02195 -0.01683 0.05794 0.05948 0.08398 -0.02096 0.01329 0.02814 -0.02296 -0.00250 -0.04469 -0.01584 0.00293 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13233 0.85941 0.95409 0.87001 1.11861 1.10573 1.23858 0.34469 0.31390 0.47213 1.13249 0.85930 0.95980 0.93245 1.27969 1.03758 1.07605 0.51083 0.32663 0.32057 1.13245 0.85922 0.97542 0.82292 1.15726 1.20502 1.04960 0.34332 0.36877 0.29380 1.15939 0.83102 0.84494 0.78332 1.12406 0.93203 1.00469 0.41650 0.16757 0.27088 1.15972 0.83053 0.87525 0.80913 0.91376 0.85217 1.15399 0.12571 0.14268 0.40491 1.17436 0.81410 0.73453 0.57249 0.85941 0.87643 0.85751 0.10120 0.09073 0.12241 1.17437 0.81418 0.73685 0.62643 0.81028 0.94329 0.87113 0.04802 0.26657 0.13034 1.17463 0.81385 0.81428 0.21651 0.86843 0.78616 0.79792 0.13087 0.09089 0.13267 0.50363 0.23612 0.50677 0.26091 0.50771 0.26248 0.50432 0.21035 0.50615 0.22644 0.50806 0.19881 0.47208 0.15297 0.47958 0.15792 1.4910 0.0224 0.1237 1.4963 -49.2100 -44.8866 -47.2123 -8.2207 2.9271 -0.3980 -2.1070 2.2164 -0.1093 -8.2207 2.9271 -0.3980 -12.0829 12.5099 -5.8970 -2.2490 20.2254 -2.5333 22.1767 12.6174 -4.8839 13.4185 -888.2974 -229.7777 -216.1138 -58.1523 -42.5998 28.0231 11.7149 -33.8783 22.6906 -168.0316 -184.0703 -71.8995 8.4943 -12.6285 6.5585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.646948 0.000000 2.323528 5.481943 0.000000 3.674329 3.630393 2.790419 0.000000 4.354225 1.504964 4.704310 2.866309 0.000000 2.415495 3.038584 2.474191 1.460519 2.478493 0.000000 2.980022 2.410176 3.471283 2.521703 1.486397 1.566218 0.000000 1.399125 4.402699 1.251405 2.441883 3.811488 1.521149 2.517557 0.000000 2.552053 2.728362 3.207085 2.135392 2.764602 1.109319 2.153954 2.128314 0.000000 2.686603 2.569142 3.886795 3.464119 2.168383 2.206883 1.108780 2.784546 2.435878 0.000000 3.354556 3.345325 3.380088 2.823314 2.088314 2.203537 1.108309 2.745782 3.078920 1.812108 0.000000 4.455432 3.292422 3.696264 1.023600 2.393188 2.082940 2.573188 3.301903 2.675641 3.625713 2.820633 0.000000 3.851809 4.608000 2.322955 1.023555 3.700813 2.101375 3.158145 2.470497 2.915726 4.084451 3.159477 1.732652 0.000000 5.008455 2.009886 5.433739 3.790154 1.035865 3.387983 2.081356 4.574961 3.724478 2.515224 2.339539 3.237856 4.530756 0.000000 0.995448 5.636215 2.401657 4.396730 5.280267 3.282331 3.856401 1.967366 3.487538 3.554357 4.049692 5.239120 4.382719 5.891488 0.000000 5.123415 0.993013 5.706566 3.493048 1.977367 3.241386 3.004169 4.709961 2.839486 3.374237 3.915417 3.063940 4.508741 2.622520 6.114789 0.000000 3.6333785 1.1625238 0.9904399 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2005 LenP2D= 7421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.34D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -453.490673488930 -453.468916391674 0.021757097256 -453.630844767800 -0.161928376126 -453.585994187201 0.044850580599 -453.670297214931 -0.084303027730 -453.683800536417 -0.013503321485 -453.684146456817 -0.000345920400 -453.684191162098 -0.000044705282 -453.684192351370 -0.000001189272 -453.684251440273 -0.000059088903 -453.684251527664 -0.000000087391 -453.684251512706 0.000000014957 -453.684251541888 -0.000000029181 -453.684251545449 -0.000000003561 -453.684251545512 -0.000000000063 -453.684251545518 -0.000000000006 -453.684251545519 -0.000000000001 -453.684251546 17 4.520877006351e+02 -1.854996916692e+03 5.543402639842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811533. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86601236e-01 8.82533604e-03 4.86770325e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 1 1 1 1 1 1 1 1 -0.004571225 0.028982416 0.010677841 0.016622860 0.039986004 0.030615940 -0.026164239 -0.051466187 -0.040872226 0.004444103 0.003785715 0.000001947 -0.016802357 -0.028680030 -0.020053230 -0.004024461 0.002756984 0.003463424 -0.000699419 -0.005051061 -0.002271978 0.028168067 0.038274794 0.035468255 -0.005543669 -0.011320935 -0.009763123 0.003904270 -0.001127493 0.002218639 0.000012226 0.000208800 0.004818751 0.006445498 0.000789429 0.007574981 -0.007161720 -0.007695269 -0.006580156 -0.001155577 -0.007138340 -0.000721664 0.000940818 -0.003686900 -0.001696222 0.005584826 0.001382073 -0.012881178 0.051466187 0.017522127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.698460118029 -453.698482654115 -0.000022536086 -453.698481764626 0.000000889489 -453.698483012410 -0.000001247784 -453.698483079910 -0.000000067500 -453.698483097456 -0.000000017546 -453.698483098462 -0.000000001005 -453.698483098487 -0.000000000025 -453.698483098496 -0.000000000009 -453.698483098 9 4.517323239637e+02 -1.852480247337e+03 5.533277661787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811603. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.820385 -18.792850 -18.777504 -14.050619 -13.966472 -10.045107 -9.951039 -9.940099 -1.026730 -0.964925 -0.946981 -0.817142 -0.772092 -0.675480 -0.597872 -0.538495 -0.489178 -0.464752 -0.435560 -0.431572 -0.416732 -0.397769 -0.386428 -0.372083 -0.355030 -0.335296 -0.329068 -0.285770 -0.246140 -0.243512 -0.211209 -0.174548 -0.060235 -0.000938 0.029421 0.044696 0.077580 0.100112 0.120780 0.125350 0.139026 0.145763 0.156664 0.187724 0.198258 0.210501 0.226614 0.276870 0.303620 0.318447 0.323411 0.361985 0.391189 0.400115 0.430288 0.437970 0.459542 0.491815 0.494110 0.535197 0.584027 0.591195 0.607539 0.633161 0.655178 0.672001 0.729485 0.741756 0.766184 0.780772 0.811437 0.827243 0.847373 0.887383 0.903868 0.928418 0.980848 1.019067 1.024741 1.048527 1.102285 1.170692 1.232431 1.418872 1.427760 1.569275 1.582912 1.685135 22.374257 22.547961 22.622221 31.424326 31.492871 41.426101 41.444942 41.515171 29.116106 29.119760 29.117272 22.050320 22.049143 15.957189 15.958199 15.957698 2.509061 2.435106 2.847422 1.801883 2.108251 1.725135 1.778290 1.778891 1.307953 1.591907 1.866160 1.466841 1.855681 1.737847 1.685036 1.841265 1.965683 1.856175 1.584116 2.402720 2.429904 2.353758 1.955808 1.655583 2.336455 2.692715 1.567272 1.382851 1.423142 1.524472 1.941999 1.359188 1.842420 1.531389 1.568827 2.062903 1.664384 1.562530 1.407895 2.074873 1.549793 1.806414 1.522594 2.100818 2.247848 1.653509 1.949764 1.814563 2.684861 2.282471 2.724049 2.145088 2.645759 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-0.06716 0.02151 -0.04747 0.00885 -0.03759 0.12440 0.00615 -0.22571 0.09901 -0.22400 0.06781 -0.01697 0.12283 0.10149 -0.07392 -0.12161 0.16974 -0.16104 -0.06518 0.26092 -0.82437 0.89524 -0.03134 0.00795 -0.01190 -0.11897 0.22012 0.08694 0.15796 0.07165 0.03642 0.41336 -0.40325 0.09758 0.00816 -0.00041 -0.00516 0.00458 0.00087 -0.02264 -0.00351 -0.00341 -0.00009 0.00108 -0.00003 0.00023 -0.00017 0.00064 -0.00036 0.00041 0.00110 0.00639 -0.00136 -0.01023 -0.02740 0.00836 0.02559 -0.02069 -0.03251 0.10470 0.02112 0.03830 -0.01998 -0.05676 -0.04810 -0.00998 -0.07371 -0.01772 0.03844 0.00700 -0.00628 0.00367 0.05632 0.00951 -0.05053 -0.45474 0.00197 -0.75548 1.05467 0.46726 0.20993 0.27168 0.00348 -0.24631 0.14751 -0.20398 -0.13892 -0.19425 -0.16301 -0.07593 0.11189 -0.09975 -0.06667 0.09606 -0.07953 -0.01372 0.07802 0.08557 -0.07028 -0.10812 -0.11086 0.28297 0.01349 -0.06781 -0.02548 0.20277 0.32276 0.35146 0.05891 -0.65386 -0.34696 0.46201 0.11299 -0.32943 -0.80845 -0.39214 1.17892 -0.73998 0.21362 0.20750 -0.26584 0.05867 -0.08521 0.16407 0.33376 0.07291 -0.10874 -0.01546 0.00320 0.01243 -0.02358 0.00379 0.02809 -0.01733 0.00685 -0.05742 -0.00450 -0.00395 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85937 0.95476 0.88788 1.14356 1.11405 1.18691 0.36344 0.34547 0.42498 1.13255 0.85926 0.96392 0.93930 1.31205 1.03805 1.01513 0.53692 0.38217 0.26374 1.13255 0.85916 0.97780 0.85086 1.11770 1.15492 1.10134 0.28120 0.36145 0.39843 1.15921 0.83128 0.82383 0.76606 0.97917 0.95264 1.17265 0.18984 0.22946 0.51962 1.15980 0.83048 0.87715 0.82126 0.91721 0.93067 1.03977 0.13580 0.26647 0.30970 1.17433 0.81411 0.73709 0.55267 0.85843 0.88630 0.86291 0.06034 0.07281 0.11363 1.17437 0.81420 0.73929 0.62066 0.79536 0.95294 0.87179 0.04397 0.25109 0.12932 1.17469 0.81392 0.81156 0.24961 0.90143 0.76878 0.74797 0.11940 0.09908 0.16954 0.50903 0.22140 0.50868 0.24560 0.50970 0.26978 0.49266 0.21068 0.49198 0.20373 0.50385 0.19823 0.47249 0.14511 0.48487 0.14724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C H H H H H H H H -0.412794 -0.443094 -0.235394 -0.623769 -0.288319 -0.132618 -0.393004 0.144012 0.269565 0.245728 0.220523 0.296660 0.304289 0.297921 0.382398 0.367894 0.00000 5.06116026e-01 -6.97795413e-02 -6.59230837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2864 -0.1774 -1.6756 2.1199 -48.4248 -47.4517 -45.1224 -8.7696 3.8401 0.2617 -1.4252 -0.4521 1.8773 -8.7696 3.8401 0.2617 16.3409 13.6324 -27.5397 -4.8950 16.8344 -12.1285 13.0283 12.5864 -7.5730 8.8366 -941.7771 -236.1979 -222.0120 -78.8808 -25.7412 11.5360 33.1567 -15.4393 56.4718 -186.2485 -138.3069 -67.5783 1.3957 -16.0596 -3.9817 0 -453.6984831 8.112E-9 5.378E-5 -1.0596094,-0.3360936,1.3957029,-6.519999,2.855003,0.1945761 C01 [X(C3H8N2O3)] 0.506116 -0.0697795 -0.6592308 @ -0.000043609 -0.000186941 0.000071925 0.000008460 0.000028961 0.000012194 0.000017432 -0.000014032 0.000015554 -0.000003430 0.000020048 -0.000050072 0.000044858 -0.000051516 0.000020942 0.000019952 -0.000043547 0.000077668 -0.000048999 0.000001746 -0.000026463 -0.000048278 0.000228945 -0.000124435 -0.000010575 -0.000002655 -0.000006087 0.000002415 -0.000022138 0.000020996 0.000002125 0.000010387 -0.000009659 0.000002085 -0.000001790 0.000003388 0.000005738 0.000001014 0.000006013 0.000020048 -0.000002527 -0.000024702 0.000027212 0.000041898 0.000018011 0.000004564 -0.000007854 -0.000005272 112.0437 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292936 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0437 0 1 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1438.inp" -scrdir="/scratch/" chk=000292936-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 000292936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 (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| 0.000229 0.000067 0.005995 0.001726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.980767e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.7216653448 96 224 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.646948 0.000000 2.323529 5.481943 0.000000 3.674329 3.630394 2.790419 0.000000 4.354225 1.504964 4.704310 2.866310 0.000000 2.415495 3.038584 2.474191 1.460519 2.478493 0.000000 2.980022 2.410176 3.471283 2.521703 1.486397 1.566217 0.000000 1.399126 4.402700 1.251405 2.441883 3.811489 1.521149 2.517557 0.000000 2.552054 2.728362 3.207085 2.135392 2.764603 1.109319 2.153954 2.128315 0.000000 2.686602 2.569142 3.886794 3.464119 2.168382 2.206882 1.108779 2.784546 2.435878 0.000000 3.354556 3.345325 3.380087 2.823314 2.088314 2.203536 1.108309 2.745782 3.078921 1.812107 0.000000 4.455433 3.292422 3.696264 1.023601 2.393189 2.082940 2.573188 3.301903 2.675641 3.625712 2.820633 0.000000 3.851809 4.608000 2.322954 1.023555 3.700814 2.101375 3.158145 2.470497 2.915727 4.084451 3.159477 1.732653 0.000000 5.008455 2.009886 5.433738 3.790154 1.035864 3.387982 2.081356 4.574961 3.724479 2.515224 2.339539 3.237856 4.530756 0.000000 0.995448 5.636215 2.401658 4.396731 5.280267 3.282332 3.856401 1.967366 3.487538 3.554357 4.049691 5.239121 4.382719 5.891489 0.000000 5.123415 0.993014 5.706566 3.493049 1.977367 3.241386 3.004169 4.709962 2.839486 3.374237 3.915417 3.063940 4.508742 2.622520 6.114789 0.000000 C3H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:7,6,8,4,5,1,3,2/CRV:3.3,7.1/rA:16OOO1NNCCC3HHHHHHHH/rB:;;;s2;s4;s5s6;s1s3s6;s6;s7;s7;s4;s4;s5;s1;s2;/rC:;;;;;;;;;;;;;;;; 3.6333782 1.1625238 0.9904398 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= 2080 NPrTT= 10632 LenC2= 2005 LenP2D= 7421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 4.34D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -453.498956952098 -453.560475454384 -0.061518502287 -453.611167435623 -0.050691981239 -453.149053642197 0.462113793426 -453.653013680279 -0.503960038082 -453.695032126756 -0.042018446477 -453.698210426403 -0.003178299646 -453.698442432761 -0.000232006358 -453.698456170199 -0.000013737438 -453.698458372341 -0.000002202142 -453.698464283658 -0.000005911317 -453.698464306582 -0.000000022923 -453.698464310982 -0.000000004401 -453.698464329427 -0.000000018444 -453.698464332383 -0.000000002956 -453.698464332565 -0.000000000182 -453.698464332577 -0.000000000012 -453.698464332576 0.000000000001 -453.698464333 18 4.517323426706e+02 -1.852480202804e+03 5.533277304557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11811763. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11805339. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 7.88D+01 4.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 2.50D+01 1.69D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 3.49D-02 3.49D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.44D-05 5.48D-04. 28 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.22D-09 4.81D-06. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 1.12D-13 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.079 -0.375 58.215 -3.389 1.046 46.258 108.166 -12.012 105.683 -12.507 9.572 76.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255S 2018-04-24T12:35:29.000+02:00 -18.82039 -18.79285 -18.77751 -14.05062 -13.96647 -10.04511 -9.95103 -9.94010 -1.02673 -0.96493 -0.94698 -0.81714 -0.77209 -0.67548 -0.59787 -0.53850 -0.48918 -0.46475 -0.43556 -0.43157 -0.41673 -0.39777 -0.38643 -0.37208 -0.35503 -0.33529 -0.32907 -0.28577 -0.24614 -0.24352 -0.21121 -0.17455 -0.06024 -0.00094 0.02942 0.04470 0.07758 0.10011 0.12078 0.12535 0.13902 0.14577 0.15667 0.18772 0.19826 0.21050 0.22661 0.27687 0.30358 0.31844 0.32340 0.36198 0.39120 0.40013 0.43030 0.43796 0.45954 0.49182 0.49412 0.53521 0.58402 0.59119 0.60752 0.63316 0.65517 0.67200 0.72947 0.74175 0.76619 0.78077 0.81144 0.82723 0.84738 0.88738 0.90387 0.92842 0.98085 1.01907 1.02474 1.04853 1.10230 1.17070 1.23244 1.41888 1.42777 1.56927 1.58291 1.68513 22.37425 22.54796 22.62223 31.42433 31.49287 41.42610 41.44494 41.51517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C H H H H H H H H -0.412785 -0.443107 -0.235378 -0.623797 -0.288304 -0.132501 -0.393001 0.143937 0.269554 0.245727 0.220513 0.296650 0.304276 0.297914 0.382407 0.367897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N N C C C -0.030378 -0.075210 -0.235378 -0.022872 0.009610 0.137053 0.073239 0.143937 0.00000 3.91516393e-01 -3.76063200e-01 6.33170376e-01 7.10789188e+01 -3.75053870e-01 5.82153898e+01 -3.38866696e+00 1.04637407e+00 4.62577167e+01 -4.6174 0.0004 0.0004 0.0005 1.7571 11.9695 45.7976 71.9993 117.6878 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 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 45.7782 71.9478 117.6818 182.8729 253.3845 286.3148 305.5245 352.9188 401.5825 448.9314 541.3065 564.0837 604.9143 608.4413 680.7458 744.0989 832.9959 902.5934 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