Gaussian 09 GINC-KIMIK2064 CBGUSER 000266149 EM64L-G09RevD.01 4-Mar-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 110.051 0 1 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29208.inp" -scrdir="/scratch/" chk=000266149.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 000266149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 5 5 6 7 7 7 6 8 4 6 9 8 10 8 14 15 7 11 12 13 1.2141 1.2192 1.4094 1.4351 1.0305 1.4581 1.0389 1.3983 1.0067 1.0129 1.4945 1.1038 1.1008 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 8 8 8 14 1 1 3 6 6 6 11 11 12 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 9 9 8 10 10 14 15 15 3 7 7 11 12 13 12 13 13 4 5 5 118.8887 111.6738 119.479 114.5622 110.1382 115.6128 122.0042 117.1416 115.1321 119.4345 125.9884 114.3442 110.1707 111.6568 113.085 106.7841 107.0729 107.7674 121.7084 122.6874 115.5073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 3 3 10 10 14 14 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 7 8 10 8 10 1 7 1 7 2 5 2 5 2 4 2 4 11 12 13 11 12 13 85.0445 -47.32 -60.4518 167.1837 14.7709 -170.4442 157.5637 -27.6514 16.129 -167.3596 145.8383 -37.6503 163.4664 -13.0072 11.4369 -165.0367 8.7991 -109.6816 128.5724 -165.5863 75.9329 -45.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1884 LenP2D= 6962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.63D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00412 0.00739 0.01045 0.01364 0.01424 0.02481 0.02689 0.03982 0.05450 0.07205 0.07589 0.14575 0.15272 0.15709 0.16025 0.16067 0.16256 0.16512 0.21954 0.22782 0.24563 0.24980 0.25313 0.26867 0.32648 0.33328 0.33594 0.33879 0.38957 0.39698 0.42256 0.42780 0.44081 0.45755 0.47230 0.48841 0.81052 0.97544 RFO step: Lambda=-6.34846770D-08. 1 2 0.00090669 0.00000076 0.00000095 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.41578 2.40987 2.65265 2.60090 1.93737 2.62438 1.93686 2.62123 1.92243 1.92046 2.86582 2.08545 2.08572 2.08520 2.05885 1.97905 2.24528 2.04696 1.96523 2.27098 2.15779 2.03955 2.08584 2.09014 2.17036 2.02268 1.90665 1.90705 1.97240 1.87415 1.90083 1.90023 2.10587 2.15921 2.01811 -3.13458 0.00066 0.00331 3.13855 -0.00071 -3.14111 -3.13796 0.00483 -0.00112 3.14094 -3.13505 0.00702 -3.14037 0.00073 0.00119 -3.14090 1.01259 -1.03303 3.13162 -2.13026 2.10730 -0.01123 -0.00014 -0.00009 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00014 -0.00009 0.00000 0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00017 0.00002 -0.00003 0.00003 0.00002 -0.00011 0.00008 -0.00019 0.00006 0.00012 0.00013 -0.00006 -0.00006 -0.00003 0.00004 -0.00001 0.00002 0.00014 0.00001 -0.00001 -0.00016 0.00000 0.00000 -0.00003 0.00004 -0.00090 -0.00010 -0.00046 0.00035 0.00006 -0.00011 -0.00046 -0.00063 0.00058 0.00056 -0.00039 -0.00041 0.00194 0.00197 0.00025 0.00028 0.00091 0.00083 0.00073 0.00109 0.00101 0.00091 -0.00008 -0.00001 0.00007 0.00006 0.00000 0.00014 0.00000 0.00003 0.00000 0.00000 0.00007 0.00004 -0.00003 -0.00002 0.00011 -0.00008 -0.00002 0.00013 0.00005 -0.00019 -0.00001 -0.00003 0.00004 0.00004 -0.00003 -0.00001 0.00007 0.00001 0.00001 -0.00002 -0.00011 0.00004 0.00008 -0.00009 0.00001 -0.00065 -0.00083 0.00011 -0.00007 0.00007 -0.00036 -0.00083 -0.00125 -0.00042 -0.00048 -0.00020 -0.00026 0.00021 0.00027 -0.00040 -0.00033 0.00119 0.00117 0.00111 0.00164 0.00162 0.00156 -0.00014 -0.00015 -0.00002 0.00006 0.00005 0.00011 -0.00003 0.00002 -0.00003 -0.00001 -0.00010 0.00006 -0.00006 0.00001 0.00013 -0.00019 0.00006 -0.00006 0.00012 -0.00006 0.00012 -0.00009 -0.00003 0.00001 0.00001 -0.00002 0.00009 0.00015 0.00002 -0.00002 -0.00027 0.00004 0.00007 -0.00012 0.00005 -0.00156 -0.00093 -0.00035 0.00027 0.00013 -0.00046 -0.00129 -0.00188 0.00017 0.00008 -0.00059 -0.00068 0.00215 0.00224 -0.00015 -0.00006 0.00211 0.00200 0.00184 0.00273 0.00263 0.00246 2.41564 2.40972 2.65263 2.60096 1.93742 2.62448 1.93682 2.62125 1.92239 1.92045 2.86572 2.08551 2.08566 2.08521 2.05898 1.97887 2.24534 2.04690 1.96535 2.27092 2.15791 2.03946 2.08582 2.09014 2.17038 2.02266 1.90674 1.90720 1.97242 1.87413 1.90057 1.90026 2.10594 2.15909 2.01816 -3.13614 -0.00028 0.00296 3.13883 -0.00058 -3.14157 -3.13925 0.00294 -0.00096 3.14102 -3.13563 0.00634 -3.13822 0.00298 0.00104 -3.14095 1.01469 -1.03103 3.13345 -2.12753 2.10993 -0.00877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000026 0.002887 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 5 5 6 7 7 7 6 8 4 6 9 8 10 8 14 15 7 11 12 13 1.2784 1.2752 1.4037 1.3763 1.0252 1.3888 1.0249 1.3871 1.0173 1.0163 1.5165 1.1036 1.1037 1.1034 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 6 3 3 8 8 8 14 1 1 3 6 6 6 11 11 12 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 6 9 9 8 10 10 14 15 15 3 7 7 11 12 13 12 13 13 4 5 5 117.9633 113.3913 128.645 117.282 112.5994 130.1174 123.6324 116.8577 119.5099 119.7561 124.3527 115.8912 109.2431 109.2657 113.0104 107.3808 108.9098 108.875 120.6573 123.7135 115.6292 -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 6 6 9 9 4 4 9 9 3 3 10 10 14 14 15 15 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 8 10 8 10 1 7 1 7 2 5 2 5 2 4 2 4 11 12 13 11 12 -179.5984 0.0376 0.1899 179.8258 -0.0407 -179.9723 -179.7918 0.2765 -0.0644 179.9627 -179.6249 0.4023 -179.9299 0.042 0.068 -179.96 58.0169 -59.1885 179.4284 -122.055 120.7396 -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 0 110.051 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.809247 0.000000 2.290437 2.715275 0.000000 2.734224 2.341214 1.409416 0.000000 4.261368 2.298465 3.659940 2.416093 0.000000 1.214100 3.399550 1.435116 2.449563 4.377505 0.000000 2.416620 4.305327 2.461982 3.762320 5.711747 1.494509 0.000000 3.406911 1.219161 2.412720 1.458150 1.398307 3.222996 4.444783 0.000000 3.181507 2.609095 1.030458 2.030040 4.025897 2.139364 2.653223 2.676673 0.000000 2.496589 3.170801 2.018432 1.038922 2.625890 2.631016 4.074258 2.124925 2.881406 0.000000 2.593720 5.171074 3.389939 4.581150 6.432997 2.142309 1.103771 5.260672 3.725222 4.706532 0.000000 3.085925 4.057035 2.884077 4.132170 5.814676 2.158642 1.100844 4.495865 2.767439 4.633004 1.769722 0.000000 3.192358 4.865606 2.687957 4.079997 6.261163 2.175007 1.099383 4.958776 2.692606 4.428339 1.771855 1.777392 0.000000 4.553938 3.189133 3.997432 2.612235 1.006709 4.766853 6.181654 2.112065 4.472490 2.527414 6.873110 6.433337 6.648946 0.000000 5.093683 2.529158 4.469398 3.320850 1.012909 5.175515 6.424503 2.067246 4.689402 3.629669 7.159531 6.386711 7.010100 1.704581 0.000000 4.4653564 1.1687155 1.0851694 -10.03428 -10.00983 -9.90520 -0.99975 -0.98260 -0.91069 -0.84027 -0.75255 -0.67562 -0.57203 -0.55353 -0.51602 -0.47517 -0.46116 -0.43874 -0.41251 -0.38552 -0.37182 -0.36417 -0.35298 -0.33109 -0.26743 -0.24118 -0.23180 -0.22562 -0.20195 -0.03066 -0.00558 0.03724 0.06130 0.08929 0.10156 0.11089 0.12176 0.14834 0.16177 0.16647 0.17960 0.22097 0.23344 0.24050 0.25842 0.28901 0.29759 0.30717 0.34165 0.34890 0.38002 0.39650 0.44787 0.45826 0.49291 0.50001 0.51808 0.54363 0.55128 0.58686 0.59802 0.62554 0.68739 0.69445 0.74384 0.75532 0.78115 0.78994 0.81616 0.84600 0.89968 0.90222 0.91155 0.93570 1.01459 1.02831 1.05531 1.10308 1.15029 1.24555 1.35395 1.44086 1.62079 1.67789 22.34969 22.39391 22.61477 31.38799 31.44077 31.46804 41.51965 41.55213 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 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 -18.74885 -18.74268 -14.05363 -14.05126 -14.02420 -10.03428 -10.00983 -9.90520 -0.99975 -0.98260 -0.91069 -0.84027 -0.75255 -0.67562 -0.57203 -0.55353 -0.51602 -0.47517 -0.46116 -0.43874 -0.41251 -0.38552 -0.37182 -0.36417 -0.35298 -0.33109 -0.26743 -0.24118 -0.23180 -0.22562 -0.20195 -0.03066 -0.00558 0.03724 0.06130 0.08929 0.10156 0.11089 0.12176 0.14834 0.16177 0.16647 0.17960 0.22097 0.23344 0.24050 0.25842 0.28901 0.29759 0.30717 0.34165 0.34890 0.38002 0.39650 0.44787 0.45826 0.49291 0.50001 0.51808 0.54363 0.55128 0.58686 0.59802 0.62554 0.68739 0.69445 0.74384 0.75532 0.78115 0.78994 0.81616 0.84600 0.89968 0.90222 0.91155 0.93570 1.01459 1.02831 1.05531 1.10308 1.15029 1.24555 1.35395 1.44086 1.62079 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94 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 N 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 1.13244 0.85925 0.97251 0.83221 1.25247 1.07336 1.08686 0.42696 0.24727 0.34028 1.13243 0.85928 0.97067 0.82746 1.25280 1.06289 1.10126 0.43858 0.24030 0.36525 1.15931 0.83105 0.83911 0.72183 0.92826 0.98863 1.13621 0.17774 0.18707 0.36132 1.15936 0.83098 0.84366 0.73450 0.90478 0.95751 1.17206 0.16186 0.14563 0.42100 1.15911 0.83134 0.82578 0.72240 0.99105 1.02626 1.13048 0.25802 0.25142 0.41942 1.17457 0.81415 0.80317 0.20560 0.86193 0.86508 0.75775 0.07658 0.08665 0.10003 1.17414 0.81434 0.72606 0.70953 0.90083 0.91728 0.94254 0.18404 0.20072 0.21966 1.17453 0.81445 0.80025 0.14775 0.84644 0.85607 0.78434 0.10342 0.07826 0.14353 0.48902 0.18940 0.48577 0.20114 0.50316 0.23787 0.50455 0.24106 0.50638 0.24797 0.49974 0.19291 0.49138 0.17431 -1.0482 -0.2899 -2.2077 2.4610 -34.7233 -45.9905 -50.8741 12.6974 -0.6262 1.2586 9.1394 -2.1279 -7.0115 12.6974 -0.6262 1.2586 -37.9900 -4.6668 8.6976 -5.8695 -6.8724 2.1966 -1.6857 4.3422 -9.8170 1.8345 -812.6378 -218.1969 -153.7119 4.7964 -19.9505 -34.8916 8.7186 -5.0635 -2.7850 -204.3119 -196.5914 -59.6288 7.9980 6.7405 -16.8152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 4.798306 0.000000 2.296744 2.686658 0.000000 2.672186 2.315381 1.403723 0.000000 4.865513 2.348166 3.628949 2.349284 0.000000 1.278375 4.062093 1.376338 2.382561 4.731834 0.000000 2.474278 4.949942 2.452962 3.748880 6.063737 1.516528 0.000000 4.059254 1.275246 2.384579 1.388760 1.387093 3.635221 4.835956 0.000000 3.267748 2.241062 1.025212 2.040632 3.842184 2.169731 2.737437 2.464825 0.000000 2.218435 3.290039 2.031431 1.024941 2.689991 2.457778 3.964316 2.193970 2.902035 0.000000 2.793375 5.669787 3.185063 4.388546 6.693209 2.149628 1.103574 5.513283 3.509616 4.494880 0.000000 2.800661 5.661798 3.177468 4.382704 6.687933 2.150022 1.103715 5.506821 3.499231 4.493058 1.778699 0.000000 3.378445 4.618976 2.558585 3.961125 6.126933 2.196745 1.103438 4.793842 2.400521 4.428665 1.795754 1.795478 0.000000 4.726118 3.272081 3.979407 2.583204 1.017304 4.863553 6.305594 2.126509 4.414895 2.516430 6.876364 6.872083 6.537156 0.000000 5.850536 2.558676 4.433919 3.263076 1.016264 5.628310 6.886866 2.056821 4.468451 3.697627 7.535409 7.529912 6.836758 1.756757 0.000000 5.1290032 1.0358857 0.8665400 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1863 LenP2D= 6839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -432.447301998777 -432.280174436665 0.167127562111 -432.633711480728 -0.353537044063 -432.689115754265 -0.055404273537 -432.697009332755 -0.007893578490 -432.698965506603 -0.001956173848 -432.699152686782 -0.000187180179 -432.699170757542 -0.000018070760 -432.699172554714 -0.000001797172 -432.699221973342 -0.000049418628 -432.699221991876 -0.000000018534 -432.699222041263 -0.000000049387 -432.699222067715 -0.000000026452 -432.699222072603 -0.000000004889 -432.699222072929 -0.000000000325 -432.699222072941 -0.000000000012 -432.699222072947 -0.000000000006 -432.699222073 17 4.311054073225e+02 -1.771861054945e+03 5.291419986192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.12398616e-01 -1.14041646e-01 -8.68565611e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 -0.000831506 -0.059781007 0.038365283 0.004918861 0.056605274 0.022821516 0.006394636 0.014983799 0.003818067 -0.010151796 -0.016724998 0.011929233 0.006038519 0.002817599 -0.007751952 -0.014637653 0.045071063 -0.044544077 0.016540512 0.009747803 0.004539045 -0.003586124 -0.049897987 -0.021389463 0.004545304 -0.005560476 -0.001099289 -0.002909160 0.008095606 -0.003030370 -0.002799436 -0.001840955 -0.000108852 -0.003024344 0.002611138 0.000796809 -0.001986737 0.000496904 -0.004056510 0.002402659 -0.011302840 -0.006599621 -0.000913736 0.004679077 0.006310181 0.059781007 0.019837346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -432.715108391798 -432.715115271620 -0.000006879822 -432.715115132254 0.000000139365 -432.715115300130 -0.000000167876 -432.715115303855 -0.000000003724 -432.715115304400 -0.000000000545 -432.715115304436 -0.000000000036 -432.715115304444 -0.000000000007 -432.715115304447 -0.000000000003 -432.715115304 9 4.308444307244e+02 -1.756129833668e+03 5.213263156206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -18.738322 -18.737914 -14.071615 -14.065946 -14.030707 -10.042406 -10.009764 -9.910247 -0.992338 -0.953249 -0.902401 -0.844533 -0.773498 -0.677280 -0.599002 -0.581993 -0.522957 -0.490726 -0.472737 -0.427867 -0.422527 -0.392037 -0.371569 -0.361517 -0.346440 -0.339282 -0.278130 -0.235615 -0.232420 -0.211572 -0.191441 -0.029952 0.009034 0.032102 0.061535 0.083656 0.092405 0.109345 0.126378 0.143101 0.151134 0.166345 0.166598 0.213155 0.237572 0.245564 0.261467 0.276310 0.281635 0.309800 0.318539 0.367181 0.382188 0.386755 0.405505 0.448210 0.454485 0.479449 0.492185 0.529877 0.553647 0.566614 0.582562 0.622477 0.673885 0.742113 0.765949 0.768993 0.789341 0.833004 0.846649 0.863166 0.881113 0.912192 0.926232 1.012562 1.036315 1.050649 1.071350 1.114126 1.225762 1.278799 1.345135 1.415517 1.623917 1.648020 22.339930 22.385936 22.600445 31.393680 31.435485 31.455376 41.530917 41.535789 29.118529 29.118386 22.045497 22.045981 22.046607 15.961201 15.958776 15.955461 2.112525 2.456921 2.561642 2.124597 2.088756 1.544303 1.661227 1.736731 1.581443 1.674653 1.591446 1.584840 1.251702 1.200862 1.369005 2.315331 2.153673 1.434126 1.931605 2.022034 2.299085 2.405718 2.069555 2.171573 2.382636 1.661806 1.576613 1.512897 1.789187 1.272682 1.874586 1.263246 1.495735 1.214210 1.896095 1.667932 1.236416 1.328907 1.037421 1.232504 1.268844 2.001498 1.312488 1.823969 2.155213 2.820874 2.955079 2.821561 2.084285 3.276632 3.630271 2.051384 2.074528 2.183045 2.046824 2.194037 2.840014 2.680061 2.720070 2.826531 2.689085 2.890183 3.007104 2.829267 2.775558 2.729481 3.087889 2.840739 2.637624 2.527689 2.734318 2.657265 2.707622 3.676621 3.374878 3.608400 5.110528 5.075212 57.397758 57.407333 57.385547 80.095091 80.076632 80.051625 105.848208 105.846955 4.308444307244D+02 PT791.300S Sun Mar 4 09:33:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.223607 -0.250921 -0.330536 -0.331344 -0.615257 0.254481 -0.789134 0.250975 0.321579 0.313095 0.258971 0.254388 0.245651 0.307349 0.334311 0.00000 -10.04241 -10.00976 -9.91025 -0.99234 -0.95325 -0.90240 -0.84453 -0.77350 -0.67728 -0.59900 -0.58199 -0.52296 -0.49073 -0.47274 -0.42787 -0.42253 -0.39204 -0.37157 -0.36152 -0.34644 -0.33928 -0.27813 -0.23562 -0.23242 -0.21157 -0.19144 -0.02995 0.00903 0.03210 0.06154 0.08366 0.09241 0.10934 0.12638 0.14310 0.15113 0.16634 0.16660 0.21315 0.23757 0.24556 0.26147 0.27631 0.28164 0.30980 0.31854 0.36718 0.38219 0.38675 0.40551 0.44821 0.45449 0.47945 0.49219 0.52988 0.55365 0.56661 0.58256 0.62248 0.67388 0.74211 0.76595 0.76899 0.78934 0.83300 0.84665 0.86317 0.88111 0.91219 0.92623 1.01256 1.03631 1.05065 1.07135 1.11413 1.22576 1.27880 1.34514 1.41552 1.62392 1.64802 22.33993 22.38594 22.60045 31.39368 31.43549 31.45538 41.53092 41.53579 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 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 -18.73832 -18.73791 -14.07161 -14.06595 -14.03071 -10.04241 -10.00976 -9.91025 -0.99234 -0.95325 -0.90240 -0.84453 -0.77350 -0.67728 -0.59900 -0.58199 -0.52296 -0.49073 -0.47274 -0.42787 -0.42253 -0.39204 -0.37157 -0.36152 -0.34644 -0.33928 -0.27813 -0.23562 -0.23242 -0.21157 -0.19144 -0.02995 0.00903 0.03210 0.06154 0.08366 0.09241 0.10934 0.12638 0.14310 0.15113 0.16634 0.16660 0.21315 0.23757 0.24556 0.26147 0.27631 0.28164 0.30980 0.31854 0.36718 0.38219 0.38675 0.40551 0.44821 0.45449 0.47945 0.49219 0.52988 0.55365 0.56661 0.58256 0.62248 0.67388 0.74211 0.76595 0.76899 0.78934 0.83300 0.84665 0.86317 0.88111 0.91219 0.92623 1.01256 1.03631 1.05065 1.07135 1.11413 1.22576 1.27880 1.34514 1.41552 1.62392 1.64802 22.33993 22.38594 22.60045 31.39368 31.43549 31.45538 41.53092 41.53579 0.00017 0.58057 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.03780 -0.07666 -0.07984 -0.01219 -0.03551 0.02124 -0.02096 0.02039 -0.00546 0.02456 -0.00201 0.03361 -0.00048 0.00004 0.02237 0.00572 0.04962 0.00017 0.00001 -0.00005 0.00362 -0.00365 -0.00002 0.00001 0.00006 -0.00790 -0.00714 0.00635 -0.02884 0.00056 -0.00277 0.01015 0.00249 0.00064 -0.00166 -0.04714 -0.00273 0.00025 0.02039 0.00000 0.02085 0.01303 0.00016 -0.00035 -0.00265 0.00518 0.01158 -0.00266 0.00000 0.02313 0.01517 0.00013 -0.00029 0.01645 0.00292 -0.01272 -0.01632 -0.00010 -0.00696 0.00152 0.00008 -0.00452 0.00645 -0.00948 -0.00247 -0.00501 0.00152 0.00773 -0.00092 0.00006 0.00961 -0.00936 -0.01407 0.00182 -0.00882 -0.00114 0.10728 0.10571 -0.00020 -0.00423 -0.00008 -0.00285 0.00078 -0.00042 0.86165 -1.50086 0.00013 0.45930 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.05012 -0.10180 -0.10625 -0.01624 -0.04745 0.02845 -0.02820 0.02739 -0.00736 0.03284 -0.00271 0.04504 -0.00065 0.00006 0.02997 0.00762 0.06627 0.00023 0.00002 -0.00006 0.00496 -0.00500 -0.00002 0.00002 0.00008 -0.01051 -0.00997 0.00818 -0.03859 0.00095 -0.00378 0.01372 0.00381 0.00100 -0.00248 -0.06177 -0.00308 0.00033 0.02545 0.00000 0.02793 0.01641 0.00020 -0.00127 -0.00276 0.00646 0.01443 -0.00322 -0.00001 0.03394 0.02188 0.00019 -0.00039 0.02267 0.00372 -0.01463 -0.02532 -0.00017 -0.01106 0.00280 0.00011 -0.00606 0.01019 -0.01543 -0.00349 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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 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 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 N 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 1.13252 0.85923 0.97057 0.86371 1.29440 1.02834 1.05423 0.48165 0.24227 0.38989 1.13251 0.85924 0.97013 0.85542 1.27908 1.01565 1.08911 0.47802 0.25130 0.40533 1.15918 0.83114 0.83727 0.68713 0.92366 0.98453 1.18587 0.08269 0.17430 0.43758 1.15907 0.83130 0.82680 0.68080 0.91157 0.98340 1.22250 0.09868 0.17223 0.45100 1.15906 0.83142 0.81902 0.71695 0.97098 0.98816 1.19963 0.22020 0.20420 0.52566 1.17453 0.81428 0.79445 0.20347 0.86259 0.86615 0.75857 0.04114 0.04315 0.15503 1.17418 0.81436 0.72667 0.70986 0.90164 0.89902 0.94041 0.18423 0.17050 0.23406 1.17447 0.81461 0.79535 0.09500 0.84660 0.85850 0.79724 0.10029 0.05607 0.14825 0.47402 0.17443 0.47376 0.18373 0.50367 0.24136 0.50365 0.24147 0.50918 0.27262 0.49186 0.19359 0.48643 0.16695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.316814 -0.335775 -0.303349 -0.337370 -0.635275 0.286642 -0.754941 0.313605 0.351546 0.342504 0.254969 0.254887 0.218199 0.314550 0.346621 0.00000 -4.65057256e-01 -2.63624476e-01 2.99581577e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1821 -0.6701 0.0761 1.3609 -40.3358 -47.5953 -49.9743 17.4830 -4.0691 1.5693 5.6327 -1.6268 -4.0059 17.4830 -4.0691 1.5693 -36.1795 -7.3574 15.4391 -9.3890 -8.2828 1.5778 3.5281 0.2948 6.3281 1.1630 -1028.9411 -245.1867 -83.4997 61.8616 -55.3254 4.6172 24.8114 -55.6756 28.7782 -264.8421 -229.5265 -61.2945 24.7533 -33.7771 -10.6452 0 -432.7151153 4.865E-9 3.798E-5 4.1877397,-1.2094853,-2.9782544,12.9982061,-3.0252409,1.1667038 C01 [X(C3H7N3O2)] -0.4650573 -0.2636245 0.0299582 @ -0.000009789 0.000139997 -0.000022145 -0.000014218 -0.000081202 0.000039545 0.000021787 -0.000054419 -0.000031771 0.000046334 0.000023733 -0.000015025 -0.000013465 -0.000039573 -0.000014440 0.000016750 -0.000108365 0.000046009 -0.000030282 -0.000021213 0.000036140 0.000017140 0.000082230 -0.000022018 -0.000021438 0.000015493 0.000013149 -0.000021222 0.000002648 0.000005730 -0.000000105 0.000012478 -0.000017370 0.000004102 0.000000170 -0.000012425 0.000008935 0.000005296 -0.000007586 -0.000011706 0.000016933 0.000000992 0.000007177 0.000005795 0.000001215 110.051 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266149 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.051 0 1 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16776.inp" -scrdir="/scratch/" chk=000266149-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 000266149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.000132 0.000037 0.011920 0.004352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.133452e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.2439796265 94 220 94 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 4.798306 0.000000 2.296744 2.686658 0.000000 2.672186 2.315381 1.403723 0.000000 4.865513 2.348166 3.628948 2.349284 0.000000 1.278375 4.062093 1.376338 2.382561 4.731834 0.000000 2.474278 4.949942 2.452962 3.748880 6.063736 1.516528 0.000000 4.059254 1.275246 2.384579 1.388759 1.387093 3.635222 4.835956 0.000000 3.267748 2.241062 1.025212 2.040632 3.842184 2.169731 2.737437 2.464824 0.000000 2.218436 3.290039 2.031431 1.024941 2.689990 2.457778 3.964316 2.193969 2.902035 0.000000 2.793376 5.669787 3.185064 4.388546 6.693209 2.149627 1.103575 5.513283 3.509616 4.494881 0.000000 2.800661 5.661798 3.177468 4.382704 6.687932 2.150022 1.103716 5.506820 3.499231 4.493058 1.778699 0.000000 3.378445 4.618976 2.558585 3.961124 6.126932 2.196744 1.103438 4.793841 2.400521 4.428665 1.795754 1.795478 0.000000 4.726119 3.272081 3.979407 2.583204 1.017304 4.863553 6.305594 2.126509 4.414894 2.516430 6.876365 6.872083 6.537156 0.000000 5.850536 2.558676 4.433919 3.263076 1.016264 5.628310 6.886866 2.056821 4.468450 3.697626 7.535409 7.529912 6.836757 1.756756 0.000000 C3H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:7,6,8,5,3,4,1,2/CRV:2.3,3.3,7.1,8.1/rA:15O1O1NNNC3CC3HHHHHHH/rB:;;s3;;s1s3;s6;s2s4s5;s3;s4;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;;; 5.1290032 1.0358857 0.8665400 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= 1953 NPrTT= 10059 LenC2= 1863 LenP2D= 6839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.42D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -432.445478345554 -432.150394682185 0.295083663368 -432.621258458386 -0.470863776201 -432.706931126840 -0.085672668454 -432.712563379752 -0.005632252913 -432.714715753189 -0.002152373436 -432.715044207652 -0.000328454463 -432.715086408353 -0.000042200701 -432.715092714927 -0.000006306575 -432.715122624876 -0.000029909948 -432.715122350247 0.000000274629 -432.715122724948 -0.000000374701 -432.715122752506 -0.000000027558 -432.715122757106 -0.000000004599 -432.715122758448 -0.000000001342 -432.715122758519 -0.000000000071 -432.715122758520 -0.000000000001 -432.715122758523 -0.000000000003 -432.715122759 18 4.308444027709e+02 -1.756129663042e+03 5.213261578864e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10921127. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 1.45D+02 9.51D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 4.52D+01 1.70D+00. 45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 1.92D-01 8.19D-02. 45 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 1.82D-04 1.87D-03. 29 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 1.95D-08 2.86D-05. 4 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 1.44D-12 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 213 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.895 -0.401 64.818 0.011 0.003 32.672 145.069 -19.327 139.322 -0.013 0.024 46.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216.700S Sun Mar 4 09:34:24 2018 -18.73832 -18.73791 -14.07162 -14.06595 -14.03071 -10.04241 -10.00977 -9.91025 -0.99234 -0.95325 -0.90240 -0.84454 -0.77350 -0.67728 -0.59901 -0.58200 -0.52296 -0.49073 -0.47274 -0.42787 -0.42253 -0.39204 -0.37157 -0.36152 -0.34644 -0.33929 -0.27813 -0.23562 -0.23242 -0.21157 -0.19144 -0.02996 0.00903 0.03210 0.06153 0.08365 0.09240 0.10934 0.12637 0.14309 0.15113 0.16632 0.16659 0.21310 0.23753 0.24553 0.26145 0.27623 0.28157 0.30976 0.31845 0.36713 0.38215 0.38673 0.40548 0.44821 0.45447 0.47943 0.49218 0.52989 0.55365 0.56659 0.58253 0.62245 0.67388 0.74210 0.76596 0.76897 0.78931 0.83298 0.84663 0.86315 0.88111 0.91219 0.92623 1.01255 1.03632 1.05063 1.07135 1.11412 1.22568 1.27879 1.34505 1.41551 1.62389 1.64800 22.33992 22.38593 22.60045 31.39367 31.43548 31.45537 41.53092 41.53579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C H H H H H H H -0.316768 -0.335724 -0.303306 -0.337312 -0.635267 0.286536 -0.754960 0.313476 0.351558 0.342513 0.254977 0.254894 0.218202 0.314554 0.346629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N C C C -0.316768 -0.335724 0.048252 0.005201 0.025915 0.286536 -0.026887 0.313476 0.00000 -4.77494039e-01 -2.42293394e-01 3.37830322e-03 9.58954815e+01 -4.01372366e-01 6.48179279e+01 1.06543796e-02 3.07989054e-03 3.26717650e+01 -3.6804 -2.7516 -0.0011 -0.0010 -0.0009 15.8590 60.9493 97.8152 115.4668 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 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 60.9391 97.8124 115.4636 127.8659 261.9317 272.9877 334.8245 341.1154 463.4169 472.4199 528.9708 566.8805 611.3020 619.9741 638.1118 707.8029 916.9184 960.0102 999.8753 1043.6836 1047.1618 1191.6843 1243.2620 1313.5230 1396.3758 1442.2418 1449.0264 1474.2060 1540.8506 1571.8883 1603.7349 1641.6314 2998.9288 3097.2678 3103.9484 3499.2281 3514.8458 3551.0092 3705.6737 5.6628 3.1079 1.1926 4.5660 2.8689 9.6411 1.3412 3.0574 1.1164 3.0655 1.5852 1.2823 4.0762 1.8046 5.9914 4.5103 4.5525 1.9693 1.7223 1.5719 2.4362 3.0679 1.6042 1.9528 1.2296 2.4463 1.0452 1.3241 3.0007 3.8274 1.7642 2.8687 1.0358 1.0982 1.1009 1.0791 1.0802 1.0460 1.1045 0.0124 0.0175 0.0094 0.0440 0.1160 0.4233 0.0886 0.2096 0.1413 0.4031 0.2613 0.2428 0.8975 0.4087 1.4374 1.3313 2.2551 1.0693 1.0145 1.0088 1.5740 2.5669 1.4610 1.9851 1.4126 2.9981 1.2930 1.6955 4.1976 5.5719 2.6734 4.5550 5.4886 6.2071 6.2490 7.7853 7.8623 7.7709 8.9363 1.3624 24.6830 1.5273 32.5374 0.2076 0.1622 12.7187 0.8201 272.4092 35.6995 32.3141 294.8159 0.0181 11.4390 0.3636 27.3923 2.1080 4.9094 13.6168 16.3725 3.4863 12.0715 7.9444 0.3908 35.1494 707.1425 17.1223 118.7194 223.9730 294.7126 72.8402 191.5677 10.5594 8.5022 19.2269 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