Gaussian 09 GINC-KIMIK2069 CBGUSER 000068442 EM64L-G09RevD.01 4-Jun-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 152.06449999999995 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18921.inp" -scrdir="/scratch/" chk=000068442.chk nprocshared=4 mem=3GB #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 000068442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 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 R15 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 10 14 11 15 10 11 7 9 12 8 9 8 10 11 13 1.3724 0.9811 1.3698 0.981 1.2519 1.2481 1.3665 1.3672 1.0115 1.3724 1.3145 1.3751 1.4262 1.4324 1.0807 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 10 11 7 7 9 8 5 5 8 6 6 7 5 5 6 1 1 3 2 2 4 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 15 9 12 12 9 8 10 10 7 11 11 6 13 13 3 7 7 4 8 8 111.6084 111.6617 107.4426 126.4256 126.1318 104.753 104.8328 124.7107 130.4565 111.1677 122.1906 126.6416 111.8038 122.0982 126.098 119.9674 113.564 126.4686 120.4353 113.3232 126.2415 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 14 14 15 15 9 9 12 12 7 7 12 12 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 7 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 11 11 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 11 3 7 4 8 8 10 8 10 6 13 6 13 7 11 5 13 6 11 6 11 1 3 1 3 2 4 2 4 -0.0309 -179.9767 -0.0248 -179.9612 -0.0133 179.9922 179.9902 -0.0043 -0.0115 -179.9865 179.985 0.01 -0.0398 -179.9772 0.0309 -179.9953 0.0331 179.9671 -179.9728 -0.0388 -0.0637 179.9947 179.9432 0.0016 -0.1329 179.935 179.9398 0.0077 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 74 100 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= 2775 NPrTT= 14778 LenC2= 2629 LenP2D= 9666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01659 0.01742 0.01820 0.02030 0.02057 0.02067 0.02091 0.02130 0.02269 0.02297 0.02420 0.04405 0.09118 0.15999 0.16072 0.16400 0.18516 0.22841 0.24771 0.24948 0.25005 0.25213 0.26758 0.31645 0.35930 0.37342 0.41235 0.42614 0.45620 0.45719 0.47903 0.50775 0.51095 0.51238 0.51304 0.55390 0.61103 0.82609 0.86713 RFO step: Lambda=-6.35631106D-06. 1 2 3 0.00234275 0.00001025 0.00000000 0.00000610 0.00000205 0.00000205 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 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 2.70142 1.87730 2.64518 1.88280 2.34943 2.36618 2.64447 2.60742 1.93156 2.64761 2.54951 2.68408 2.78107 2.79964 2.05445 1.89846 1.88010 1.89005 2.14019 2.25294 1.84346 1.82542 2.08073 2.37704 1.92148 2.12937 2.23234 1.94436 2.15651 2.18231 2.12802 1.88806 2.26707 2.13415 1.94830 2.20068 0.00355 3.13729 0.00507 3.13565 -0.00085 3.14142 3.14132 0.00040 0.00028 -3.14111 3.14125 -0.00014 -0.00098 3.14127 0.00043 -3.14137 0.00113 -3.14117 -3.14132 -0.00043 0.00373 3.13664 -3.13691 -0.00401 0.00370 3.13376 -3.13711 -0.00704 0.00003 -0.00009 -0.00028 -0.00018 0.00056 0.00042 0.00003 0.00016 0.00001 -0.00003 -0.00010 0.00055 -0.00023 0.00011 0.00003 -0.00008 0.00005 0.00007 0.00008 -0.00015 0.00012 -0.00013 0.00008 0.00004 -0.00007 -0.00021 0.00028 0.00000 -0.00004 0.00004 -0.00007 0.00012 -0.00005 -0.00001 -0.00002 0.00004 -0.00021 0.00026 -0.00031 0.00035 0.00006 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00009 0.00006 -0.00004 -0.00002 -0.00009 -0.00006 -0.00006 -0.00002 -0.00027 0.00025 -0.00031 0.00021 -0.00033 0.00035 -0.00037 0.00032 -0.00163 0.00036 0.00016 0.00039 0.00014 0.00000 -0.00023 0.00070 0.00000 0.00063 -0.00009 -0.00015 0.00071 0.00036 0.00002 0.00127 -0.00034 -0.00020 0.00047 -0.00027 -0.00035 0.00018 0.00061 -0.00079 0.00015 -0.00026 0.00011 0.00022 -0.00045 0.00024 0.00039 0.00120 -0.00158 0.00016 0.00017 -0.00031 -0.00303 0.00363 -0.00445 0.00499 0.00068 0.00037 0.00019 -0.00012 -0.00028 -0.00037 0.00024 0.00015 0.00070 0.00042 -0.00025 -0.00016 -0.00085 -0.00056 -0.00046 -0.00017 -0.00384 0.00352 -0.00427 0.00308 -0.00474 0.00513 -0.00506 0.00481 0.00099 -0.00061 -0.00068 -0.00075 0.00051 0.00036 0.00016 -0.00049 -0.00003 -0.00066 -0.00025 0.00083 -0.00131 -0.00032 0.00002 -0.00168 0.00062 0.00041 0.00024 -0.00065 0.00075 -0.00033 -0.00042 0.00074 -0.00042 -0.00056 0.00098 -0.00041 0.00025 0.00017 -0.00028 -0.00096 0.00125 -0.00028 -0.00027 0.00058 -0.00060 0.00074 -0.00088 0.00097 0.00028 0.00011 0.00017 0.00000 0.00008 -0.00016 0.00021 -0.00003 0.00060 0.00037 -0.00042 -0.00017 -0.00054 -0.00030 -0.00033 -0.00009 -0.00073 0.00074 -0.00096 0.00050 -0.00102 0.00091 -0.00129 0.00064 -0.00064 -0.00025 -0.00052 -0.00036 0.00064 0.00036 -0.00007 0.00021 -0.00003 -0.00003 -0.00034 0.00068 -0.00060 0.00004 0.00005 -0.00041 0.00028 0.00021 0.00071 -0.00092 0.00040 -0.00015 0.00020 -0.00005 -0.00027 -0.00082 0.00109 -0.00020 -0.00020 0.00040 0.00012 0.00024 -0.00033 -0.00011 -0.00010 0.00027 -0.00362 0.00436 -0.00533 0.00595 0.00096 0.00048 0.00036 -0.00012 -0.00020 -0.00053 0.00045 0.00012 0.00129 0.00079 -0.00067 -0.00033 -0.00140 -0.00086 -0.00079 -0.00026 -0.00457 0.00426 -0.00524 0.00359 -0.00576 0.00605 -0.00636 0.00545 2.70078 1.87704 2.64466 1.88244 2.35007 2.36654 2.64440 2.60763 1.93153 2.64758 2.54916 2.68476 2.78047 2.79968 2.05449 1.89806 1.88038 1.89027 2.14090 2.25202 1.84387 1.82527 2.08092 2.37699 1.92121 2.12855 2.23343 1.94416 2.15631 2.18271 2.12814 1.88831 2.26674 2.13404 1.94821 2.20094 -0.00007 -3.14153 -0.00026 -3.14158 0.00011 -3.14128 -3.14151 0.00028 0.00008 3.14154 -3.14148 -0.00002 0.00032 -3.14112 -0.00024 3.14148 -0.00027 3.14116 3.14107 -0.00069 -0.00084 3.14089 3.14103 -0.00042 -0.00206 3.13981 3.13972 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000558 0.000192 0.009432 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093352e-05 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 5 5 5 6 6 7 7 8 9 10 14 11 15 10 11 7 9 12 8 9 8 10 11 13 1.4295 0.9934 1.3998 0.9963 1.2433 1.2521 1.3994 1.3798 1.0221 1.4011 1.3491 1.4204 1.4717 1.4815 1.0872 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 10 11 7 7 9 8 5 5 8 6 6 7 5 5 6 1 1 3 2 2 4 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 15 9 12 12 9 8 10 10 7 11 11 6 13 13 3 7 7 4 8 8 108.7738 107.722 108.2921 122.6241 129.0839 105.6227 104.5889 119.2169 136.1942 110.0926 122.0038 127.9036 111.4036 123.5591 125.0372 121.9266 108.1781 129.8934 122.2776 111.6296 126.0894 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 15 15 9 9 12 12 7 7 12 12 9 9 8 8 5 5 10 10 5 5 8 8 6 6 7 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 11 11 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 11 11 11 3 7 4 8 8 10 8 10 6 13 6 13 7 11 5 13 6 11 6 11 1 3 1 3 2 4 2 0.2036 -180.2464 0.2908 -180.3405 -0.0486 -180.0096 -180.0159 0.0231 0.0161 180.0276 -180.0194 -0.0079 -0.056 -180.0182 0.0244 180.0127 0.0648 180.0243 180.0157 -0.0249 0.2138 179.716 180.2683 -0.2295 0.2119 179.5515 180.2568 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.803383 0.000000 2.273077 4.454946 0.000000 4.422814 2.272932 2.505118 0.000000 2.756295 4.466852 3.637374 4.279439 0.000000 4.555440 2.707643 4.377539 3.622020 2.220853 0.000000 2.341471 3.659184 2.392425 2.992499 1.366527 2.266560 0.000000 3.678264 2.341366 3.062790 2.392377 2.172611 1.372444 1.375054 0.000000 4.094364 3.990297 4.590132 4.518461 1.367156 1.314541 2.203754 2.128491 0.000000 1.372376 4.495387 1.251855 3.058283 2.474091 3.662173 1.426223 2.543605 3.582488 0.000000 4.492452 1.369816 3.095802 1.248088 3.571818 2.455634 2.508722 1.432437 3.502847 3.156029 0.000000 2.561631 5.471752 4.050033 5.121084 1.011496 3.187901 2.128851 3.157745 2.126746 2.802300 4.524682 0.000000 4.881427 4.831598 5.625133 5.575592 2.146468 2.137759 3.233007 3.183625 1.080730 4.557353 4.512753 2.539763 0.000000 0.981057 6.442188 2.365263 4.794870 3.734862 5.454642 3.198966 4.467674 5.064463 1.958961 5.088411 3.512373 5.862484 0.000000 6.434625 0.981038 4.814000 2.369885 5.364751 3.687178 4.438495 3.200921 4.962224 5.080892 1.957275 6.358003 5.812634 6.977078 0.000000 1.6218208 1.1132825 0.6601378 -14.01849 -10.05211 -10.03152 -9.98833 -9.98228 -9.96190 -1.04162 -1.02020 -0.99737 -0.94532 -0.92720 -0.85551 -0.75536 -0.66830 -0.63108 -0.60055 -0.55452 -0.53954 -0.47951 -0.45443 -0.44575 -0.43620 -0.41684 -0.40499 -0.39012 -0.39004 -0.35252 -0.32514 -0.29205 -0.28884 -0.26543 -0.25303 -0.25014 -0.24346 -0.20126 -0.11156 -0.04974 -0.00506 0.02213 0.04513 0.05705 0.08208 0.09691 0.12556 0.13453 0.15766 0.17652 0.19923 0.21492 0.22798 0.22987 0.25365 0.27470 0.29379 0.29585 0.30382 0.31205 0.32008 0.36323 0.38230 0.40629 0.41572 0.42030 0.42888 0.44777 0.47429 0.48798 0.50639 0.51227 0.52588 0.57669 0.58214 0.59590 0.61653 0.62845 0.64550 0.67302 0.69653 0.72396 0.74765 0.76305 0.76400 0.80312 0.81006 0.83836 0.84824 0.86571 0.87294 0.94389 0.99797 1.01824 1.07182 1.08809 1.12680 1.13810 1.18726 1.34882 1.47303 1.56392 1.65508 1.67973 1.75815 22.24562 22.45250 22.50899 22.58554 22.70287 31.42703 31.53348 41.44150 41.48784 41.52950 41.56385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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-0.00015 0.16941 0.67375 1.18444 -0.00385 -0.08238 -0.17556 -0.21931 -0.33662 -0.92301 -0.23412 0.41560 -0.00075 0.08035 -0.39542 0.00049 -0.29209 0.00734 0.00007 -0.30613 0.11488 0.60212 0.00100 -0.01863 -0.00081 -0.11182 -0.50546 0.24540 -0.06621 0.08145 0.37233 -0.00187 0.16732 0.00053 0.11037 -0.13939 0.30908 -0.23443 -0.00057 -0.00049 0.36850 -0.23236 0.19465 -0.34404 -0.00499 0.55037 0.36721 -0.55448 0.59031 -1.32162 -0.00334 1.01335 0.94304 -0.04006 -0.10468 -0.28901 -0.46494 0.17806 0.72055 0.09412 0.10122 -0.14796 0.11198 -0.10349 0.33269 -0.02037 -0.00701 0.04079 -0.07138 -0.05985 -0.00514 -0.00905 -0.00932 -0.00575 0.00781 -0.00555 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13225 0.85951 0.94433 0.87268 1.00788 1.19955 1.27624 0.21809 0.41544 0.52208 1.13229 0.85943 0.95205 0.87478 1.02062 1.18660 1.26333 0.22397 0.37271 0.50875 1.13258 0.85906 0.98330 0.86198 1.31759 1.04599 0.99788 0.42611 0.19513 0.36076 1.13255 0.85910 0.97961 0.86003 1.30129 1.06992 1.00095 0.41961 0.21447 0.36767 1.15916 0.83102 0.84250 0.69839 1.03088 0.99617 1.11033 0.15781 0.09258 0.43069 1.15979 0.83021 0.89575 0.74231 1.15234 0.92130 0.85293 0.23315 -0.05565 0.26919 1.17419 0.81397 0.76234 0.30068 0.95005 0.82694 0.87873 -0.00567 -0.07597 0.20307 1.17422 0.81391 0.76718 0.37538 0.91299 0.88989 0.85006 0.06066 -0.05713 0.21663 1.17433 0.81416 0.78186 0.41926 0.81027 0.97389 0.82228 0.12051 0.12579 0.19962 1.17449 0.81393 0.80252 0.17344 0.82668 0.90473 0.76799 0.12185 0.11685 0.17374 1.17451 0.81388 0.80609 0.18834 0.82222 0.91789 0.75431 0.10409 0.12151 0.17276 0.48539 0.16506 0.51357 0.21403 0.47187 0.12944 0.47802 0.13764 -3.5858 -3.7997 0.0016 5.2245 -50.3906 -60.8309 -61.4959 8.9818 0.0035 0.0006 7.1818 -3.2584 -3.9235 8.9818 0.0035 0.0006 -23.5992 -54.6125 0.0009 -7.8334 42.1074 0.0036 0.8753 4.3312 0.0089 0.0206 -804.8070 -735.3304 -55.9237 37.2684 0.0667 33.8057 0.0231 -0.0115 0.0001 -259.0306 -190.1055 -145.2969 -0.0086 0.0340 -1.9014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.013634 0.000000 2.338600 4.881942 0.000000 4.761546 2.323604 2.964698 0.000000 2.604324 4.555776 3.666978 4.399333 0.000000 4.541240 2.742329 4.589989 3.689279 2.254480 0.000000 2.349909 3.755373 2.461410 3.093566 1.399393 2.312494 0.000000 3.760526 2.383906 3.294250 2.438873 2.230919 1.401054 1.420352 0.000000 3.975514 4.064451 4.712951 4.628573 1.379790 1.349140 2.252592 2.191167 0.000000 1.429532 4.742444 1.243266 3.334530 2.476824 3.772773 1.471680 2.683346 3.638426 0.000000 4.726574 1.399768 3.482766 1.252131 3.683089 2.521492 2.607240 1.481506 3.609907 3.395914 0.000000 2.252038 5.565584 3.945114 5.225109 1.022138 3.245536 2.131987 3.213253 2.174144 2.702210 4.628407 0.000000 4.732363 4.887709 5.737983 5.683897 2.178120 2.164773 3.293922 3.246600 1.087166 4.610435 4.613976 2.627598 0.000000 0.993423 6.726995 2.409458 5.210032 3.597106 5.476436 3.216654 4.585098 4.965717 1.986086 5.380501 3.201784 5.722443 0.000000 6.674501 0.996337 5.249713 2.374254 5.454780 3.734285 4.524630 3.235739 5.046368 5.325461 1.949640 6.448326 5.883655 7.302099 0.000000 1.6157667 0.9955997 0.6160222 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= 116 116 116 116 116 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 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= 2775 NPrTT= 14778 LenC2= 2609 LenP2D= 9524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.44D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -602.342973773915 -601.652938548869 0.690035225046 -602.217599290588 -0.564660741719 -602.571229052463 -0.353629761875 -602.573286398161 -0.002057345698 -602.614563985036 -0.041277586874 -602.617401766852 -0.002837781816 -602.617667405986 -0.000265639135 -602.617687957950 -0.000020551964 -602.617692540179 -0.000004582229 -602.617669435918 0.000023104261 -602.617669213782 0.000000222137 -602.617669560955 -0.000000347173 -602.617669561233 -0.000000000278 -602.617669577125 -0.000000015891 -602.617669579021 -0.000000001897 -602.617669579050 -0.000000000029 -602.617669579054 -0.000000000004 -602.617669579 18 6.009579817241e+02 -2.626802826606e+03 8.170260124478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25669759. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41077190e+00 -1.49490741e+00 6.10763859e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 -0.019744510 -0.032837450 0.000009032 0.018161127 -0.024656526 -0.000002760 -0.007187692 0.001910173 0.000065315 0.002495892 0.011817738 -0.000075035 -0.016458340 -0.017050917 0.000010736 0.029543361 -0.003820283 0.000065614 -0.014843408 0.004208844 0.000076131 0.020363696 0.004477787 -0.000136845 -0.011154090 -0.033151432 -0.000045469 -0.003682705 0.041747476 -0.000085392 0.012061309 0.032048203 0.000126400 -0.008939498 0.000378351 0.000000885 0.001491519 -0.005086783 0.000001603 -0.003188091 0.008980027 0.000001284 0.001081432 0.011034793 -0.000011497 0.041747476 0.014300950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.635602459275 -602.635697945010 -0.000095485734 -602.635669011678 0.000028933332 -602.635700878056 -0.000031866379 -602.635702038096 -0.000001160040 -602.635702170439 -0.000000132343 -602.635702183997 -0.000000013558 -602.635702184573 -0.000000000576 -602.635702184607 -0.000000000034 -602.635702184617 -0.000000000010 -602.635702184620 -0.000000000003 -602.635702185 11 6.001419266682e+02 -2.593950910476e+03 8.010121054608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667763. IVT= 61768 IEndB= 61768 NGot= 402653184 MDV= 377940686 LenX= 377940686 LenY= 377926321 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827966 -18.807334 -18.785329 -18.765947 -14.094030 -14.023985 -10.063645 -10.044072 -9.993300 -9.990835 -9.973906 -1.032178 -1.016955 -0.977417 -0.955025 -0.935410 -0.842327 -0.741769 -0.658359 -0.618042 -0.594588 -0.539568 -0.526691 -0.474167 -0.442388 -0.441341 -0.432282 -0.423382 -0.402454 -0.400988 -0.387275 -0.367447 -0.336983 -0.295875 -0.286335 -0.273132 -0.258585 -0.250150 -0.245897 -0.227877 -0.118996 -0.058502 -0.018472 0.015810 0.040582 0.054284 0.059435 0.091028 0.100922 0.121241 0.130225 0.149637 0.186570 0.217802 0.218705 0.230875 0.239137 0.253649 0.273302 0.275513 0.294190 0.299609 0.305627 0.347432 0.381251 0.392655 0.397197 0.414853 0.418458 0.426547 0.450867 0.477184 0.501756 0.509754 0.514273 0.566004 0.573416 0.576837 0.611722 0.619458 0.639173 0.666277 0.679914 0.710904 0.720022 0.750682 0.767744 0.778329 0.800564 0.829161 0.834270 0.841296 0.862979 0.938516 0.960797 1.016784 1.054185 1.085609 1.094550 1.161588 1.177878 1.327205 1.464916 1.587867 1.606697 1.689982 1.718183 22.245081 22.434279 22.496023 22.557656 22.662163 31.418178 31.524562 41.434026 41.464317 41.518748 41.537415 29.116713 29.115992 29.116591 29.116900 22.043804 22.046476 15.957156 15.956763 15.955047 15.954636 15.953906 2.482149 2.495516 1.864034 2.838591 2.853191 2.108624 1.803690 1.844118 1.674334 1.769950 1.716982 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-0.03365 1.09321 -0.78413 -1.15439 -0.44888 0.60042 -0.22207 0.11939 -0.59534 0.75812 -0.00058 0.08934 -0.12222 -0.08711 -0.12790 -0.01554 0.33110 -0.02203 -0.00699 0.04855 -0.07246 -0.05145 -0.00601 -0.01155 -0.00779 -0.01193 0.00508 -0.00074 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13235 0.85944 0.94799 0.89584 0.98772 1.17882 1.27991 0.23507 0.42751 0.53654 1.13240 0.85932 0.95862 0.89361 1.00156 1.17039 1.26350 0.22776 0.37542 0.51068 1.13258 0.85907 0.98400 0.85718 1.30580 1.04916 1.00740 0.42962 0.18815 0.35796 1.13257 0.85911 0.98018 0.86027 1.29066 1.06502 1.01013 0.43323 0.20895 0.36978 1.15922 0.83102 0.84147 0.72183 1.02748 0.98347 1.09814 0.17308 0.10448 0.43286 1.15990 0.83015 0.89894 0.77674 1.13008 0.90719 0.84717 0.24054 -0.03067 0.28099 1.17432 0.81405 0.75824 0.37997 0.92367 0.79992 0.86832 -0.04369 -0.09383 0.21832 1.17434 0.81399 0.76262 0.44078 0.88838 0.86743 0.83480 0.03802 -0.05696 0.22487 1.17440 0.81424 0.78251 0.42357 0.80080 0.96186 0.81251 0.11039 0.11512 0.20692 1.17460 0.81392 0.80079 0.23495 0.82206 0.88017 0.75122 0.12482 0.10196 0.17330 1.17460 0.81390 0.80443 0.23696 0.81702 0.89748 0.73981 0.10582 0.11142 0.17483 0.47718 0.16035 0.50919 0.21720 0.46941 0.13570 0.47413 0.14357 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C H H H H -0.481189 -0.393252 -0.170901 -0.209896 -0.373057 -0.041028 0.200722 0.011721 -0.202322 0.122208 0.123738 0.362461 0.273604 0.394896 0.382296 0.00000 -1.37233984e+00 -1.43785364e+00 -1.98093769e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4881 -3.6547 -0.0050 5.0521 -49.3512 -63.0109 -62.0912 9.7094 -0.0233 0.0237 8.7999 -4.8598 -3.9401 9.7094 -0.0233 0.0237 -27.0385 -59.0107 -0.0471 -5.4961 38.5941 -0.0687 0.4491 3.9995 -0.0272 -0.0041 -860.8314 -749.7907 -57.0328 49.8012 -0.9678 24.3121 0.1602 -0.2871 0.0596 -302.2822 -210.9287 -146.0679 0.0568 -0.0435 -4.9613 0 -602.6357022 4.936E-9 3.738E-4 6.5425031,-3.6131355,-2.9293676,7.2187043,-0.0173165,0.017617 C01 [X(C5H4N2O4)] -1.3723398 -1.4378536 -0.0019809 @ -0.000138935 0.000047389 -0.000272038 -0.000191128 0.000258160 0.000381565 0.000028823 0.000559480 -0.000364292 -0.000100067 0.000406184 0.000502065 -0.000067288 0.000212373 -0.000131382 -0.000118154 0.000019100 0.000181794 -0.000750338 0.000172230 -0.000126276 0.000362030 0.000052766 0.000219537 0.000254198 -0.000105911 -0.000037245 0.000157002 -0.000769347 0.000993450 0.000560805 -0.000511001 -0.001358419 0.000027759 -0.000118200 0.000016345 -0.000040380 -0.000028329 -0.000001155 0.000092312 -0.000025204 -0.000028146 -0.000076638 -0.000169690 0.000024196 152.06449999999995 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000068442 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H4N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06449999999995 0 1 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19318.inp" -scrdir="/scratch/" chk=000068442-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 000068442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 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| 0.001359 0.000373 0.008652 0.002762 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.095728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.1611709254 118 280 118 40 40 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 0 152.06449999999995 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 0.000000 6.013634 0.000000 2.338600 4.881942 0.000000 4.761547 2.323604 2.964698 0.000000 2.604324 4.555776 3.666979 4.399333 0.000000 4.541241 2.742329 4.589990 3.689280 2.254480 0.000000 2.349909 3.755372 2.461411 3.093567 1.399393 2.312493 0.000000 3.760527 2.383906 3.294251 2.438873 2.230920 1.401054 1.420352 0.000000 3.975514 4.064450 4.712951 4.628573 1.379789 1.349140 2.252591 2.191166 0.000000 1.429533 4.742444 1.243266 3.334530 2.476825 3.772774 1.471681 2.683347 3.638426 0.000000 4.726575 1.399768 3.482766 1.252131 3.683089 2.521493 2.607239 1.481506 3.609907 3.395914 0.000000 2.252038 5.565584 3.945114 5.225108 1.022138 3.245535 2.131986 3.213253 2.174143 2.702211 4.628407 0.000000 4.732363 4.887709 5.737984 5.683897 2.178120 2.164773 3.293921 3.246599 1.087166 4.610435 4.613975 2.627597 0.000000 0.993422 6.726995 2.409457 5.210032 3.597105 5.476436 3.216655 4.585098 4.965717 1.986086 5.380501 3.201784 5.722443 0.000000 6.674501 0.996337 5.249713 2.374254 5.454780 3.734285 4.524629 3.235738 5.046367 5.325460 1.949640 6.448325 5.883654 7.302098 0.000000 C5H4N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:9,7,8,10,11,5,6,1,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.2,9.1,11.1/rA:15OOO1O1NN2C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5s6;s1s3s7;s2s4s8;s5;s9;s1;s2;/rC:;;;;;;;;;;;;;;; 1.6157664 0.9955997 0.6160221 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= 2775 NPrTT= 14778 LenC2= 2609 LenP2D= 9524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.44D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -602.374742282242 -601.703552714861 0.671189567381 -602.174966754404 -0.471414039543 -602.569263590112 -0.394296835708 -602.589286671344 -0.020023081232 -602.630225437992 -0.040938766648 -602.635022373896 -0.004796935903 -602.635602268040 -0.000579894144 -602.635656489506 -0.000054221466 -602.635667038815 -0.000010549309 -602.635668286688 -0.000001247873 -602.635727208692 -0.000058922004 -602.635727240932 -0.000000032240 -602.635727258804 -0.000000017872 -602.635727307271 -0.000000048467 -602.635727320074 -0.000000012803 -602.635727320235 -0.000000000161 -602.635727320282 -0.000000000047 -602.635727320291 -0.000000000009 -602.635727320299 -0.000000000008 -602.635727320 20 6.001417712923e+02 -2.593950630326e+03 8.010119607876e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25667955. IVT= 61960 IEndB= 61960 NGot= 402653184 MDV= 377940494 LenX= 377940494 LenY= 377926129 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= 7021 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25656533. 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= 7021 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= 6.50D-15 2.08D-09 XBig12= 2.46D+02 1.05D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.50D-15 2.08D-09 XBig12= 1.75D+02 3.66D+00. 45 vectors produced by pass 2 Test12= 6.50D-15 2.08D-09 XBig12= 1.28D+00 1.54D-01. 45 vectors produced by pass 3 Test12= 6.50D-15 2.08D-09 XBig12= 1.16D-03 4.09D-03. 42 vectors produced by pass 4 Test12= 6.50D-15 2.08D-09 XBig12= 4.04D-07 8.66D-05. 13 vectors produced by pass 5 Test12= 6.50D-15 2.08D-09 XBig12= 3.85D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 6.50D-15 2.08D-09 XBig12= 8.00D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.163 2.725 102.392 -0.005 -0.004 33.291 206.082 15.493 237.105 -0.090 -0.051 48.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.900S Sun Jun 4 04:23:45 2017 -18.82796 -18.80734 -18.78533 -18.76596 -14.09404 -14.02398 -10.06364 -10.04408 -9.99330 -9.99084 -9.97391 -1.03218 -1.01696 -0.97742 -0.95502 -0.93542 -0.84233 -0.74177 -0.65836 -0.61805 -0.59459 -0.53957 -0.52669 -0.47416 -0.44239 -0.44134 -0.43228 -0.42338 -0.40245 -0.40100 -0.38728 -0.36744 -0.33699 -0.29587 -0.28633 -0.27314 -0.25859 -0.25015 -0.24590 -0.22788 -0.11900 -0.05850 -0.01847 0.01581 0.04058 0.05428 0.05943 0.09102 0.10090 0.12125 0.13021 0.14962 0.18657 0.21781 0.21873 0.23086 0.23910 0.25362 0.27330 0.27552 0.29419 0.29960 0.30562 0.34735 0.38124 0.39263 0.39720 0.41486 0.41846 0.42651 0.45087 0.47718 0.50176 0.50979 0.51424 0.56600 0.57341 0.57684 0.61170 0.61947 0.63917 0.66628 0.67989 0.71089 0.72003 0.75068 0.76774 0.77830 0.80056 0.82916 0.83426 0.84128 0.86297 0.93851 0.96080 1.01675 1.05418 1.08561 1.09455 1.16160 1.17787 1.32720 1.46494 1.58788 1.60670 1.68998 1.71818 22.24508 22.43428 22.49602 22.55765 22.66216 31.41817 31.52457 41.43403 41.46431 41.51875 41.53740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C H H H H -0.481198 -0.393237 -0.170898 -0.209819 -0.373137 -0.041056 0.200695 0.011810 -0.202246 0.122197 0.123644 0.362464 0.273571 0.394901 0.382307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N C C C C C -0.086297 -0.010930 -0.170898 -0.209819 -0.010673 -0.041056 0.200695 0.011810 0.071325 0.122197 0.123644 0.00000 -1.49833255e+00 1.30596828e+00 1.77012589e-03 1.06163348e+02 2.72459138e+00 1.02392149e+02 -5.08033119e-03 -4.08844325e-03 3.32909463e+01 -34.3163 -4.8379 0.0003 0.0004 0.0007 3.2716 9.5080 54.1225 149.1700 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 -34.3154 54.1087 149.1684 173.0616 218.4645 223.1160 352.2421 374.2450 485.7533 535.0396 552.0530 572.4834 625.7401 643.4726 657.6969 672.4426 710.8496 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