Gaussian 09 GINC-KIMIK2024 CBGUSER 000018291 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7775.inp" -scrdir="/scratch/" chk=000018291.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 000018291 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 1 1 2 3 4 4 4 4 6 6 7 7 5 6 5 8 5 9 10 11 7 8 12 13 1.3711 1.3812 1.2244 1.1603 1.5005 1.093 1.0929 1.0938 1.3374 1.4223 1.0854 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 9 9 10 1 1 2 1 1 7 6 6 12 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 6 9 10 11 10 11 11 2 4 4 7 8 8 12 13 13 113.988 109.8491 109.8228 109.36 110.6718 108.4758 108.627 127.4911 108.9251 123.5815 120.3363 118.5919 121.0718 120.8355 121.832 117.3325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 3 3 8 8 6 6 9 9 -1 -2 179.7851 estimate D2E/DX2|estimate D2E/DX2 180.055 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 6 6 5 5 9 9 10 10 11 11 1 1 8 8 1 1 1 1 4 4 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 5 5 7 7 7 7 2 4 7 8 1 2 1 2 1 2 12 13 12 13 0.0027 179.4685 -90.0159 89.9957 59.7672 -120.7415 -62.1759 117.3154 178.7112 -1.7975 -0.0568 179.9868 179.9312 -0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 54 100 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= 8961 LenC2= 1660 LenP2D= 6261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.56D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 54 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00553 0.02102 0.02880 0.02992 0.03923 0.04532 0.06881 0.07214 0.07573 0.07920 0.14719 0.15424 0.16085 0.16196 0.16578 0.18127 0.21517 0.24791 0.25620 0.26972 0.32792 0.34369 0.34500 0.34637 0.35349 0.35468 0.37628 0.42359 0.51311 0.58646 0.90798 1.23561 RFO step: Lambda=-1.13924716D-07. 1 2 3 0.00232931 0.00000354 0.00000000 0.00000333 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.71950 2.70081 2.34270 2.25936 2.84824 2.08657 2.08447 2.07683 2.56273 2.72518 2.06668 2.06460 2.07255 1.91614 1.92535 1.91399 1.87205 1.91306 1.92285 2.13621 1.90143 2.24553 2.08054 2.04493 2.15332 2.10397 2.10324 2.07592 3.15459 3.17571 0.10874 -3.03728 -2.31100 0.92771 1.14556 -2.00082 -0.91389 2.22292 -3.03476 0.10205 0.08529 -3.04548 3.12340 -0.00738 -0.00006 0.00013 0.00000 -0.00011 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00014 -0.00001 -0.00006 -0.00008 0.00002 0.00001 -0.00004 -0.00007 -0.00001 -0.00003 0.00000 -0.00034 -0.00003 0.00001 0.00012 -0.00012 0.00000 0.00002 -0.00006 0.00001 0.00004 0.00014 -0.00043 0.00032 -0.00007 -0.00005 0.00012 -0.00039 -0.00063 0.00018 0.00027 0.00178 0.00148 0.00016 0.00026 0.00031 0.00041 0.00021 0.00031 -0.00004 -0.00023 0.00024 0.00005 -0.00041 0.00020 0.00008 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00007 -0.00004 -0.00002 -0.00001 0.00000 -0.00012 0.00016 0.00008 -0.00003 -0.00019 0.00009 0.00000 0.00025 -0.00026 -0.00016 -0.00008 0.00016 -0.00009 -0.00001 0.00009 0.00003 -0.00007 0.00085 0.00080 -0.00123 -0.00042 0.00313 0.00308 0.00314 0.00308 0.00287 0.00282 0.00034 0.00073 -0.00053 -0.00014 -0.00044 0.00035 0.00007 -0.00010 -0.00007 0.00005 -0.00003 -0.00004 -0.00014 -0.00005 -0.00005 -0.00002 -0.00034 -0.00015 0.00017 0.00019 -0.00014 -0.00019 0.00011 -0.00005 0.00027 -0.00021 -0.00001 -0.00051 0.00048 -0.00016 -0.00006 0.00022 -0.00036 -0.00071 0.00103 0.00107 0.00055 0.00105 0.00329 0.00333 0.00345 0.00350 0.00308 0.00313 0.00030 0.00051 -0.00029 -0.00009 2.71906 2.70116 2.34277 2.25925 2.84817 2.08661 2.08444 2.07679 2.56259 2.72513 2.06663 2.06458 2.07221 1.91599 1.92552 1.91418 1.87190 1.91287 1.92296 2.13616 1.90170 2.24532 2.08053 2.04442 2.15380 2.10381 2.10319 2.07613 3.15423 3.17500 0.10977 -3.03621 -2.31045 0.92876 1.14885 -1.99749 -0.91043 2.22642 -3.03168 0.10518 0.08560 -3.04497 3.12311 -0.00746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000034 0.007538 0.002329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.845824e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 4 4 6 6 7 7 5 6 5 8 5 9 10 11 7 8 12 13 1.4391 1.4292 1.2397 1.1956 1.5072 1.1042 1.1031 1.099 1.3561 1.4421 1.0936 1.0925 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 5 5 5 5 9 9 10 1 1 2 1 1 7 6 6 12 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 6 9 10 11 10 11 11 2 4 4 7 8 8 12 13 13 118.7481 109.7866 110.3146 109.6635 107.2605 109.6103 110.1712 122.3959 108.9441 128.6594 119.2063 117.166 123.3763 120.5489 120.507 118.9413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 3 8 6 9 -1 180.7447 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 6 6 5 5 9 9 10 10 11 11 1 1 8 1 1 1 1 4 4 4 4 4 4 6 6 6 5 5 6 6 5 5 5 5 5 5 7 7 7 2 4 7 8 1 2 1 2 1 2 12 13 12 6.2303 -174.0234 -132.4105 53.1538 65.6356 -114.6386 -52.3618 127.3639 -173.8788 5.8469 4.887 -174.4932 178.9575 -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 0 106.059 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.328640 0.000000 3.461285 4.154696 0.000000 2.337948 2.404817 5.313311 0.000000 1.371095 1.224395 4.095598 1.500523 0.000000 1.381217 2.693539 2.582519 3.611418 2.308132 0.000000 2.358501 3.297658 3.468943 4.409052 3.120275 1.337435 0.000000 2.410565 3.334794 1.160264 4.446514 3.160554 1.422259 2.403130 0.000000 2.600351 3.109103 5.220097 1.093045 2.135442 3.905630 4.913078 4.497558 0.000000 2.618693 3.091034 5.953096 1.092938 2.135030 3.913489 4.475890 4.976120 1.797972 0.000000 3.278593 2.540591 5.981153 1.093793 2.129815 4.424398 5.161197 5.182891 1.774510 1.776108 0.000000 2.604424 3.482668 4.506203 4.299994 3.221200 2.110685 1.085401 3.395395 4.951797 4.124371 5.026028 0.000000 3.356983 4.064646 3.492571 5.440443 4.080691 2.120890 1.085416 2.660483 5.921715 5.552764 6.146490 1.854209 0.000000 3.7257616 1.3927431 1.2522035 -9.96502 -9.94408 -9.91639 -1.07587 -0.98549 -0.87243 -0.77357 -0.70446 -0.63166 -0.59276 -0.48276 -0.46336 -0.45197 -0.43674 -0.41043 -0.38008 -0.37274 -0.36306 -0.34650 -0.32905 -0.32090 -0.30178 -0.26913 -0.25267 -0.10029 -0.06387 -0.03699 0.04494 0.08248 0.08629 0.09821 0.11821 0.13160 0.14203 0.15867 0.17011 0.17950 0.21706 0.22510 0.23633 0.24737 0.26557 0.28096 0.28809 0.30958 0.31876 0.35447 0.37031 0.38695 0.40504 0.42701 0.45006 0.50204 0.51806 0.53544 0.58643 0.61933 0.63205 0.64325 0.67788 0.70342 0.76627 0.83546 0.85231 0.89472 0.90086 0.91074 0.95607 1.03349 1.05966 1.07862 1.09828 1.19300 1.25562 1.33367 1.61152 1.68774 22.31030 22.34552 22.57553 22.60149 22.63917 31.47425 41.49073 41.50158 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84936 -18.78592 -14.03502 -10.05534 -10.02286 -9.96502 -9.94408 -9.91639 -1.07587 -0.98549 -0.87243 -0.77357 -0.70446 -0.63166 -0.59276 -0.48276 -0.46336 -0.45197 -0.43674 -0.41043 -0.38008 -0.37274 -0.36306 -0.34650 -0.32905 -0.32090 -0.30178 -0.26913 -0.25267 -0.10029 -0.06387 -0.03699 0.04494 0.08248 0.08629 0.09821 0.11821 0.13160 0.14203 0.15867 0.17011 0.17950 0.21706 0.22510 0.23633 0.24737 0.26557 0.28096 0.28809 0.30958 0.31876 0.35447 0.37031 0.38695 0.40504 0.42701 0.45006 0.50204 0.51806 0.53544 0.58643 0.61933 0.63205 0.64325 0.67788 0.70342 0.76627 0.83546 0.85231 0.89472 0.90086 0.91074 0.95607 1.03349 1.05966 1.07862 1.09828 1.19300 1.25562 1.33367 1.61152 1.68774 22.31030 22.34552 22.57553 22.60149 22.63917 31.47425 41.49073 41.50158 0.58050 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.10961 0.06005 0.00991 0.02290 0.02333 -0.00456 0.01627 0.02315 0.02108 -0.03566 -0.00405 -0.01248 -0.00094 0.01930 0.00277 0.02560 -0.00595 -0.00209 -0.00167 0.01792 0.00800 -0.00971 -0.00243 0.02598 0.01763 -0.03425 0.01912 0.01972 0.02503 -0.00987 0.03796 0.00201 -0.00029 -0.00592 -0.01687 0.01466 0.00847 0.01114 0.00217 0.00485 0.01399 -0.01126 0.00257 0.01665 -0.00801 0.01126 0.00541 0.01210 -0.00445 0.00791 -0.01173 -0.00265 0.00041 0.00776 0.00193 0.00418 -0.00209 -0.00594 -0.00400 0.00310 0.01445 0.00420 -0.00507 0.00131 0.00196 0.00509 -0.00009 0.00125 -0.00242 -0.00020 -0.00691 0.00756 -0.04553 0.14527 -0.00146 0.00062 -0.00035 -0.00128 0.00152 0.00049 -1.43900 -0.96174 0.45924 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00002 0.00001 -0.14555 0.07998 0.01325 0.03081 0.03143 -0.00618 0.02190 0.03125 0.02814 -0.04807 -0.00540 -0.01692 -0.00130 0.02605 0.00371 0.03446 -0.00787 -0.00284 -0.00223 0.02408 0.01051 -0.01318 -0.00327 0.03494 0.02389 -0.04596 0.02597 0.02650 0.03365 -0.01351 0.05217 0.00315 -0.00061 -0.00799 -0.02253 0.01858 0.01141 0.01572 0.00246 0.00674 0.01893 -0.01464 0.00419 0.02410 -0.01108 0.01415 0.00906 0.01641 -0.00394 0.01041 -0.01518 -0.00234 0.00021 0.00912 0.00221 0.00472 -0.00359 -0.00961 -0.00738 0.00473 0.02227 0.00632 -0.00556 0.00266 0.00252 0.00961 -0.00009 0.00159 -0.00268 0.00062 -0.01101 0.01256 -0.07564 0.24575 0.00052 0.00015 0.00005 0.00014 -0.00011 -0.00034 1.57129 1.05052 0.00925 0.00007 0.00000 0.00061 0.00042 -0.00012 -0.00015 -0.00010 0.41416 -0.23122 -0.03853 -0.09407 -0.09598 0.01930 -0.06715 -0.09703 -0.08134 0.14685 0.01514 0.05304 0.00618 -0.08023 -0.01085 -0.10507 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-1.00040 -0.58553 -1.78824 0.68559 -1.37509 0.64991 0.86533 0.23704 -0.95106 1.04569 0.48832 -1.12519 -0.34042 0.21742 -0.28147 0.19075 -0.61969 -1.08296 0.10824 -0.60859 0.06419 0.22205 -0.12427 0.75022 -3.70960 0.36537 -1.51260 0.04033 0.95052 -0.02990 -0.01198 -0.07414 -0.01060 0.09514 0.05359 0.05926 0.08120 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 C 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 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 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 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 C 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 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 1.13230 0.85931 0.95110 0.88347 1.01802 1.26222 1.18826 0.15622 0.42530 0.35899 1.13253 0.85914 0.98044 0.84215 1.29179 1.02976 1.06424 0.41781 0.36633 0.20352 1.16040 0.82960 0.95355 0.74490 0.94765 0.95144 0.82560 0.17592 0.17248 0.20862 1.17413 0.81431 0.72923 0.70347 0.88186 0.94181 0.94157 0.15323 0.20453 0.20382 1.17460 0.81405 0.81394 0.21018 0.86545 0.73583 0.86197 0.08398 0.14294 0.07318 1.17430 0.81414 0.77091 0.23693 0.78833 0.94494 0.86087 -0.09078 -0.03224 0.12400 1.17442 0.81415 0.76187 0.60826 0.94257 0.92043 0.76117 0.24766 0.10174 0.22895 1.17452 0.81376 0.78516 0.27510 0.88133 0.88542 0.81003 0.18052 0.18606 0.20525 0.50658 0.23920 0.50705 0.24458 0.50736 0.23958 0.51021 0.24291 0.51043 0.22516 -2.4685 -2.9920 1.5663 4.1832 -46.1698 -43.1905 -50.8145 -7.0188 -4.1378 2.5478 0.5551 3.5344 -4.0896 -7.0188 -4.1378 2.5478 -25.3308 -10.4543 2.8478 -3.9248 -14.9384 3.6767 8.4182 1.9901 -2.0375 0.8725 -884.1084 -263.5436 -161.1084 -41.6681 1.2371 -5.7835 2.2322 6.4736 -1.9621 -203.0108 -173.3167 -72.4135 3.7613 -2.6669 4.7539 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.349372 0.000000 3.533438 3.538024 0.000000 2.398139 2.478522 5.138325 0.000000 1.439100 1.239704 3.841355 1.507224 0.000000 1.429208 2.801064 2.637349 3.741403 2.468217 0.000000 2.402760 3.905497 3.561076 4.740423 3.571183 1.356137 0.000000 2.450374 2.926427 1.195601 4.354419 3.003954 1.442101 2.463848 0.000000 2.698041 3.147463 5.145015 1.104163 2.148869 4.014594 5.089269 4.470631 0.000000 2.600060 3.212906 5.837865 1.103053 2.154724 3.998067 4.735874 4.905947 1.777266 0.000000 3.349708 2.654274 5.709168 1.099012 2.143439 4.586790 5.617858 5.048994 1.800430 1.805712 0.000000 2.628863 4.337747 4.598524 4.755782 3.819446 2.131391 1.093641 3.453162 5.177393 4.497407 5.659723 0.000000 3.403303 4.656762 3.577911 5.758907 4.503714 2.130031 1.092539 2.716876 6.073556 5.814185 6.604511 1.883108 0.000000 3.2750110 1.5159740 1.1792630 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= 89 89 89 89 89 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 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= 8961 LenC2= 1654 LenP2D= 6203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.65D-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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -397.975312756472 -397.840129253720 0.135183502751 -398.110226669730 -0.270097416010 -398.135145780857 -0.024919111127 -398.167955299321 -0.032809518465 -398.172172273343 -0.004216974022 -398.172524755712 -0.000352482369 -398.172572194106 -0.000047438394 -398.172579968656 -0.000007774549 -398.172581071051 -0.000001102395 -398.172603882634 -0.000022811583 -398.172603929485 -0.000000046851 -398.172603911504 0.000000017981 -398.172603932782 -0.000000021278 -398.172603933083 -0.000000000301 -398.172603933118 -0.000000000036 -398.172603933126 -0.000000000008 -398.172603933 17 3.969219601715e+02 -1.600748843480e+03 4.707549483052e+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. -9.71176356e-01 -1.17715294e+00 6.16248122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 0.003877806 0.000895827 0.021686655 0.017696199 -0.001570022 -0.028312411 0.053966004 0.055843041 -0.005717333 -0.005206506 0.003351465 -0.003358942 -0.051971271 0.016561976 0.007889025 0.028560986 -0.010746109 -0.006339844 0.004599910 -0.018239424 -0.004887484 -0.047074517 -0.040520073 0.007436094 -0.000226127 0.001324645 0.008153665 -0.001977667 -0.003527247 0.007345871 -0.002184154 0.000953402 -0.003149931 -0.005011545 -0.004369762 0.000240353 0.004950883 0.000042280 -0.000985718 0.055843041 0.020406298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.185885845593 -398.185928273728 -0.000042428135 -398.185928066304 0.000000207423 -398.185928442032 -0.000000375727 -398.185928628082 -0.000000186050 -398.185928642704 -0.000000014622 -398.185928643665 -0.000000000961 -398.185928643815 -0.000000000150 -398.185928643832 -0.000000000016 -398.185928643834 -0.000000000003 -398.185928644 10 3.963164941463e+02 -1.588517878149e+03 4.651477177046e+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. (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 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 -18.839389 -18.792482 -14.036509 -10.060108 -10.024820 -9.968089 -9.943373 -9.928898 -1.039884 -0.970201 -0.853756 -0.759921 -0.704635 -0.616341 -0.582517 -0.471184 -0.456823 -0.438548 -0.428901 -0.409330 -0.384289 -0.373882 -0.360984 -0.341434 -0.319320 -0.314659 -0.301672 -0.265278 -0.248492 -0.101999 -0.071170 -0.046528 0.038780 0.061309 0.079256 0.093147 0.114444 0.120339 0.138955 0.151550 0.158980 0.174824 0.208114 0.221124 0.237209 0.245352 0.256940 0.270962 0.296686 0.313236 0.323703 0.351558 0.360419 0.384340 0.398680 0.425667 0.438316 0.488399 0.504307 0.532200 0.579228 0.605660 0.620873 0.639735 0.675049 0.707367 0.796143 0.818405 0.835662 0.869710 0.878280 0.906827 0.932042 1.021538 1.038849 1.074833 1.106968 1.185777 1.255509 1.331199 1.614629 1.660804 22.283447 22.336023 22.565784 22.588066 22.623883 31.464246 41.485589 41.492057 29.115286 29.116642 22.048001 15.958354 15.958765 15.948920 15.955314 15.954772 2.498367 2.810300 2.242700 1.770163 1.555260 1.621191 1.811792 1.530125 1.506956 1.888379 1.406164 1.259139 1.429573 1.507598 1.656855 1.778571 1.889981 1.716576 2.153847 2.024761 2.043895 1.601721 2.230048 1.999218 2.037238 2.287647 1.637748 1.324350 1.366472 1.306206 1.877170 1.331365 1.151551 1.103000 1.619581 1.317423 1.261942 1.302628 1.654329 1.775066 1.343225 1.391716 1.688187 1.892219 2.389640 1.378317 1.459857 1.298138 1.840166 3.131938 2.930910 2.155089 2.081163 2.049469 2.440248 2.232127 2.447985 2.424697 2.877227 3.428796 3.262447 2.912101 2.803537 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1.05438 -0.24179 0.21041 0.14502 0.35902 -0.36613 -0.61573 -1.48031 -1.12422 0.98638 0.32796 0.03953 -0.74590 0.26911 -1.50053 0.35362 0.13894 1.10752 -1.76460 0.41736 -1.09920 0.18410 0.88170 -0.64256 0.76905 0.28019 -0.10646 0.60020 -0.65778 0.51138 0.88470 0.32934 -0.25361 0.17227 -0.31196 0.74638 -3.53491 0.88090 -1.40374 -0.41048 0.90101 -0.05552 0.05240 -0.09664 0.02634 0.09502 0.05130 0.07108 -0.05961 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 C 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 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 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 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 C 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 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 1.13241 0.85926 0.95277 0.90409 1.00740 1.20238 1.20778 0.22015 0.38380 0.41957 1.13257 0.85910 0.98279 0.85455 1.24700 1.07924 1.04215 0.39354 0.35194 0.24335 1.16049 0.82956 0.95985 0.76673 0.89660 0.96826 0.82220 0.19165 0.17857 0.22203 1.17416 0.81434 0.72804 0.71324 0.87258 0.94970 0.92791 0.14917 0.20885 0.19726 1.17474 0.81400 0.81752 0.24051 0.85017 0.73360 0.82329 0.07733 0.12323 0.08635 1.17443 0.81421 0.77420 0.25140 0.75750 0.93580 0.84833 -0.09451 -0.05209 0.16151 1.17442 0.81423 0.75807 0.62843 0.94697 0.92303 0.74328 0.24399 0.10785 0.25033 1.17458 0.81384 0.78847 0.29816 0.84454 0.89234 0.79803 0.19462 0.15980 0.20712 0.50074 0.23955 0.50196 0.24198 0.50419 0.24222 0.50523 0.24405 0.50704 0.23235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.289618 -0.186225 0.004053 -0.735251 0.259251 0.429220 -0.590598 -0.171510 0.259705 0.256058 0.253589 0.250718 0.260608 0.00000 -1.02516166e+00 -1.33264945e+00 7.44730521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6057 -3.3873 1.8929 4.6740 -42.1798 -45.2249 -49.7523 -7.4558 -2.7974 4.1610 3.5392 0.4941 -4.0333 -7.4558 -2.7974 4.1610 -16.3478 -20.1439 12.3215 1.3986 -14.0001 8.2487 6.1559 0.1739 5.7284 -0.7905 -797.5641 -342.6409 -136.8663 -4.5223 27.2646 24.5704 24.6530 29.3914 26.6334 -205.0791 -163.2246 -90.2122 17.3734 7.8697 18.7045 0 -398.1859286 5.429E-9 5.263E-5 2.6313095,0.3673292,-2.9986387,-5.543185,-2.0797683,3.0936101 C01 [X(C5H5N1O2)] -1.0251617 -1.3326495 0.7447305 @ -0.000162337 0.000013673 0.000016375 -0.000012234 0.000009179 0.000002014 -0.000076828 -0.000085711 -0.000012440 -0.000023552 -0.000032529 -0.000025625 0.000096723 -0.000033819 0.000069821 0.000137253 -0.000002277 -0.000127822 -0.000006787 0.000016795 -0.000006256 0.000068896 0.000065338 0.000049831 -0.000000592 0.000037755 -0.000014204 0.000001038 0.000017412 0.000013603 -0.000013459 -0.000000276 0.000008381 -0.000002296 0.000004937 0.000014775 -0.000005826 -0.000010477 0.000011547 106.059 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000018291 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8394.inp" -scrdir="/scratch/" chk=000018291-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 000018291 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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| 0.000168 0.000053 0.126966 0.039319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.631239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 328.8677411652 90 212 90 29 29 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 0 106.059 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.349372 0.000000 3.533438 3.538023 0.000000 2.398139 2.478522 5.138325 0.000000 1.439099 1.239704 3.841354 1.507224 0.000000 1.429208 2.801064 2.637349 3.741402 2.468216 0.000000 2.402761 3.905497 3.561077 4.740422 3.571182 1.356137 0.000000 2.450374 2.926426 1.195601 4.354419 3.003954 1.442101 2.463848 0.000000 2.698040 3.147463 5.145014 1.104163 2.148869 4.014593 5.089268 4.470631 0.000000 2.600060 3.212907 5.837865 1.103053 2.154725 3.998067 4.735874 4.905947 1.777266 0.000000 3.349708 2.654275 5.709169 1.099013 2.143440 4.586790 5.617858 5.048995 1.800431 1.805712 0.000000 2.628864 4.337747 4.598524 4.755782 3.819446 2.131390 1.093640 3.453162 5.177392 4.497407 5.659723 0.000000 3.403303 4.656762 3.577911 5.758906 4.503713 2.130031 1.092539 2.716876 6.073556 5.814185 6.604512 1.883107 0.000000 C5H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:7,4,8,6,5,3,2,1/CRV:1.3,3.2,4.3,5.3,6.1,7.1/rA:13OO1N1CC3C3C3C2HHHHH/rB:;;;s1s2s4;s1;s6;s3s6;s4;s4;s4;s7;s7;/rC:;;;;;;;;;;;;; 3.2750106 1.5159742 1.1792632 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= 8961 LenC2= 1654 LenP2D= 6203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.65D-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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -397.992370404264 -397.831117216482 0.161253187782 -398.110488576889 -0.279371360408 -398.155944681747 -0.045456104858 -398.179570643220 -0.023625961473 -398.185226923631 -0.005656280411 -398.185842324910 -0.000615401279 -398.185915576911 -0.000073252001 -398.185925224170 -0.000009647259 -398.185926714402 -0.000001490232 -398.185937410234 -0.000010695832 -398.185937485230 -0.000000074996 -398.185937448119 0.000000037111 -398.185937496348 -0.000000048229 -398.185937500816 -0.000000004468 -398.185937500907 -0.000000000092 -398.185937500943 -0.000000000035 -398.185937500938 0.000000000005 -398.185937500944 -0.000000000006 -398.185937501 19 3.963164719869e+02 -1.588517753168e+03 4.651476025150e+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= 402653184 MDV= 394222521 LenX= 394222521 LenY= 394213980 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9324398. 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= 4.21D-15 2.38D-09 XBig12= 1.97D+02 7.93D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 8.64D+01 1.63D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 1.19D+00 1.86D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 3.59D-04 3.07D-03. 28 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 6.78D-08 6.92D-05. 3 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 1.66D-11 6.34D-07. 1 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 1.94D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 188 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.098 2.709 78.329 3.180 3.089 41.419 110.482 1.149 185.020 6.052 4.193 74.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT189.500S 2017-04-27T13:03:14.000+02:00 -18.83940 -18.79249 -14.03650 -10.06012 -10.02482 -9.96808 -9.94337 -9.92890 -1.03989 -0.97021 -0.85375 -0.75992 -0.70464 -0.61634 -0.58252 -0.47119 -0.45683 -0.43855 -0.42891 -0.40933 -0.38429 -0.37389 -0.36099 -0.34143 -0.31932 -0.31465 -0.30168 -0.26528 -0.24850 -0.10200 -0.07117 -0.04652 0.03878 0.06131 0.07925 0.09314 0.11444 0.12034 0.13892 0.15155 0.15899 0.17482 0.20809 0.22111 0.23721 0.24535 0.25694 0.27095 0.29661 0.31322 0.32370 0.35152 0.36043 0.38434 0.39869 0.42568 0.43829 0.48838 0.50431 0.53221 0.57921 0.60566 0.62082 0.63972 0.67506 0.70739 0.79615 0.81839 0.83566 0.86970 0.87824 0.90682 0.93207 1.02155 1.03885 1.07484 1.10695 1.18579 1.25551 1.33121 1.61461 1.66080 22.28345 22.33602 22.56579 22.58806 22.62388 31.46426 41.48558 41.49205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.289540 -0.186155 0.004026 -0.735257 0.259088 0.429168 -0.590562 -0.171442 0.259712 0.256051 0.253585 0.250723 0.260603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.289540 -0.186155 0.004026 0.034091 0.259088 0.429168 -0.079236 -0.171442 0.00000 -7.97198078e-01 1.63376700e+00 -2.77471780e-01 7.50978635e+01 2.70852199e+00 7.83288947e+01 3.18019081e+00 3.08893489e+00 4.14193543e+01 -2.8585 -0.5292 -0.0005 -0.0001 0.0003 6.8225 41.9245 68.5049 93.9762 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 41.9109 68.4919 93.9740 141.6268 208.4009 300.1342 352.1339 394.0878 535.4795 545.5958 610.3761 656.5742 695.9636 750.2644 831.8024 948.4672 955.8038 988.4447 1041.8800 1148.6989 1213.0737 1386.2562 1399.5923 1451.4267 1451.7220 1637.0201 1694.3435 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