Gaussian 09 GINC-KIMIK2070 CBGUSER 000000648 EM64L-G09RevD.01 13-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 152.06449999999995 0 1 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5142.inp" -scrdir="/scratch/" chk=000000648.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 000000648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R16 R17 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 17 9 10 11 7 10 15 9 10 16 8 11 12 9 13 14 1.3553 0.981 1.2301 1.232 1.2221 1.4444 1.383 1.0157 1.3897 1.3951 1.0163 1.5159 1.4976 1.0961 1.5124 1.0969 1.0957 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 11 7 7 10 9 9 10 5 5 5 8 8 11 7 7 7 9 9 13 2 2 6 3 3 5 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 17 10 15 15 10 16 16 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 5 6 6 4 7 7 111.9389 123.229 118.3888 117.9832 127.4317 116.2628 116.2616 112.5316 106.4127 106.2279 112.1821 110.5062 108.6915 112.6718 109.7298 110.9959 106.4645 108.7253 108.0545 123.2297 121.6858 114.9816 122.5625 122.3178 115.118 124.2687 110.6834 125.0478 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 17 17 10 10 10 15 15 15 7 7 15 15 10 10 16 16 9 9 16 16 5 5 5 11 11 11 12 12 12 5 5 8 8 12 12 7 7 13 13 14 14 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 4 7 8 11 12 8 11 12 3 6 3 6 2 8 2 8 3 5 3 5 9 13 14 9 13 14 9 13 14 1 4 1 4 1 4 2 6 2 6 2 6 0.0114 179.8827 -33.6705 89.581 -154.7176 153.7352 -83.0132 32.6882 -172.9414 7.5215 -0.3189 -179.856 179.9241 3.5621 2.4419 -173.9201 -170.584 8.9543 6.8982 -173.5635 43.1785 -75.2543 165.3852 -76.7887 164.7785 45.418 161.7452 43.3124 -76.0481 145.2397 -34.8902 -91.2904 88.5796 31.2104 -148.9195 153.8727 -29.7033 -85.7989 90.625 30.3953 -153.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2944 LenP2D= 10842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.56D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00577 0.01237 0.01347 0.01597 0.01794 0.01830 0.02273 0.02990 0.04032 0.04177 0.05118 0.05487 0.06379 0.06644 0.09222 0.10377 0.14594 0.14800 0.15966 0.16935 0.18402 0.21686 0.22267 0.24034 0.24965 0.25378 0.27613 0.28466 0.30457 0.33180 0.34052 0.34173 0.34242 0.37344 0.44449 0.44766 0.44958 0.45341 0.46241 0.50276 0.51584 0.86387 0.90604 0.95275 RFO step: Lambda=-9.20948889D-08. 1 2 0.00101686 0.00000099 0.00000107 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.64231 1.88083 2.37707 2.37719 2.35182 2.76385 2.62682 1.92937 2.65216 2.69268 1.93716 2.93002 2.92395 2.08861 2.88872 2.09060 2.07832 1.92379 2.14846 2.08658 1.99724 2.22563 2.04962 2.00612 1.91910 1.94711 1.90651 1.95047 1.88478 1.85332 1.96658 1.89952 1.93582 1.87859 1.89586 1.88495 2.12537 2.16022 1.99686 2.16608 2.11766 1.99930 2.15669 1.91421 2.21208 -0.01652 -3.13753 -0.72053 1.45366 -2.78595 2.77743 -1.33156 0.71201 -2.92431 0.23525 -0.12256 3.03700 3.11484 0.01295 0.04160 -3.06029 -2.96552 0.15866 0.10918 -3.04983 0.82840 -1.25383 2.95805 -1.34385 2.85709 0.78579 2.90718 0.82494 -1.24636 3.06741 -0.05279 -1.05926 2.10374 0.99189 -2.12830 2.66566 -0.51654 -1.52317 1.57782 0.51361 -2.66859 0.00002 -0.00003 0.00002 -0.00003 -0.00009 -0.00009 -0.00001 -0.00001 -0.00011 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00012 0.00005 0.00007 0.00010 0.00002 -0.00022 -0.00014 0.00001 -0.00015 0.00003 -0.00004 0.00011 -0.00007 -0.00005 -0.00009 0.00000 0.00002 -0.00024 0.00011 0.00008 -0.00005 -0.00016 0.00024 -0.00007 0.00001 0.00006 0.00022 -0.00042 0.00000 0.00015 0.00007 0.00000 0.00005 0.00010 -0.00005 -0.00018 0.00007 -0.00021 0.00013 -0.00002 -0.00010 0.00012 -0.00003 0.00006 -0.00003 -0.00027 -0.00079 0.00032 -0.00017 0.00018 -0.00012 -0.00061 -0.00026 -0.00016 -0.00005 0.00028 0.00039 -0.00023 0.00015 -0.00052 -0.00014 -0.00007 -0.00017 0.00022 0.00011 -0.00036 -0.00053 -0.00034 -0.00015 -0.00032 -0.00013 -0.00009 -0.00026 -0.00007 -0.00227 -0.00282 -0.00252 -0.00307 -0.00267 -0.00321 0.00052 0.00014 0.00063 0.00025 0.00045 0.00007 -0.00005 -0.00006 0.00001 -0.00006 -0.00007 -0.00010 0.00001 -0.00002 -0.00017 0.00001 0.00000 0.00011 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00013 0.00004 0.00008 0.00005 0.00001 0.00004 -0.00009 0.00008 -0.00013 -0.00009 0.00009 -0.00008 0.00013 0.00008 0.00022 -0.00017 -0.00009 0.00001 -0.00005 0.00011 -0.00018 0.00006 0.00001 -0.00001 0.00001 -0.00010 -0.00009 0.00018 0.00019 0.00033 0.00034 0.00041 0.00044 -0.00025 -0.00017 -0.00015 -0.00010 -0.00038 0.00046 0.00018 -0.00082 -0.00071 0.00004 0.00014 0.00034 0.00061 -0.00049 -0.00022 -0.00041 -0.00050 -0.00046 -0.00036 -0.00044 -0.00041 -0.00052 -0.00060 -0.00057 0.00016 0.00030 0.00023 0.00037 0.00025 0.00040 0.00068 0.00058 0.00095 0.00085 0.00084 0.00074 0.00007 -0.00002 0.00008 0.00004 -0.00005 -0.00032 -0.00013 -0.00001 -0.00033 0.00004 -0.00004 0.00023 -0.00011 -0.00004 -0.00008 0.00000 -0.00001 -0.00011 0.00015 0.00015 0.00000 -0.00015 0.00028 -0.00016 0.00009 -0.00007 0.00014 -0.00034 -0.00008 0.00027 0.00015 0.00022 -0.00013 0.00001 -0.00004 -0.00023 0.00018 -0.00039 0.00019 -0.00002 -0.00011 0.00013 -0.00013 -0.00002 0.00016 -0.00008 -0.00046 0.00066 0.00024 0.00062 -0.00036 -0.00078 -0.00040 -0.00026 -0.00042 0.00075 0.00058 -0.00105 -0.00057 -0.00048 0.00001 0.00028 0.00044 -0.00027 -0.00011 -0.00078 -0.00103 -0.00081 -0.00051 -0.00076 -0.00054 -0.00061 -0.00086 -0.00064 -0.00212 -0.00251 -0.00230 -0.00269 -0.00241 -0.00281 0.00120 0.00072 0.00158 0.00109 0.00129 0.00081 2.64238 1.88081 2.37715 2.37723 2.35177 2.76353 2.62669 1.92935 2.65183 2.69273 1.93712 2.93024 2.92384 2.08857 2.88863 2.09060 2.07831 1.92367 2.14861 2.08673 1.99724 2.22548 2.04991 2.00595 1.91920 1.94704 1.90664 1.95013 1.88470 1.85360 1.96673 1.89975 1.93569 1.87859 1.89582 1.88472 2.12555 2.15983 1.99705 2.16607 2.11755 1.99943 2.15656 1.91418 2.21224 -0.01659 -3.13799 -0.71987 1.45390 -2.78533 2.77707 -1.33234 0.71161 -2.92457 0.23482 -0.12182 3.03757 3.11379 0.01239 0.04112 -3.06029 -2.96525 0.15910 0.10890 -3.04994 0.82763 -1.25486 2.95724 -1.34436 2.85633 0.78525 2.90657 0.82408 -1.24701 3.06529 -0.05530 -1.06156 2.10104 0.98948 -2.13110 2.66686 -0.51582 -1.52159 1.57891 0.51490 -2.66778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000024 0.004077 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 17 9 10 11 7 10 15 9 10 16 8 11 12 9 13 14 1.3983 0.9953 1.2579 1.258 1.2445 1.4626 1.3901 1.021 1.4035 1.4249 1.0251 1.5505 1.5473 1.1052 1.5286 1.1063 1.0998 -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 = 0.0|-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 A22 A23 A24 A25 A26 A27 A28 11 7 7 10 9 9 10 5 5 5 8 8 11 7 7 7 9 9 13 2 2 6 3 3 5 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 17 10 15 15 10 16 16 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 5 6 6 4 7 7 110.2248 123.0979 119.552 114.4337 127.5192 117.4348 114.9421 109.9566 111.5614 109.2348 111.7537 107.9898 106.1877 112.6768 108.8347 110.9141 107.635 108.6246 107.9996 121.7747 123.7715 114.4118 124.1073 121.333 114.5516 123.569 109.6761 126.743 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 17 17 10 10 10 15 15 15 7 7 15 15 10 10 16 16 9 9 16 16 5 5 5 11 11 11 12 12 12 5 5 8 8 12 12 7 7 13 13 14 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 11 11 7 7 7 7 7 7 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 4 7 8 11 12 8 11 12 3 6 3 6 2 8 2 8 3 5 3 5 9 13 14 9 13 14 9 13 14 1 4 1 4 1 4 2 6 2 6 2 -0.9464 -179.7673 -41.2834 83.2888 -159.6233 159.135 -76.2928 40.7951 -167.5507 13.4787 -7.0224 174.007 178.4675 0.7422 2.3833 -175.342 -169.9118 9.0903 6.2553 -174.7425 47.464 -71.8394 169.4836 -76.9971 163.6995 45.0224 166.569 47.2656 -71.4114 175.7495 -3.0245 -60.6909 120.5352 56.8314 -121.9426 152.7309 -29.5954 -87.2713 90.4023 29.4276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 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112 113 114 115 116 117 118 119 120 121 122 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|16 H 1S|2S|17 H 1S|2S 1.13229 0.85943 0.95258 0.86536 1.02557 1.25272 1.19983 0.21124 0.49269 0.40194 1.13249 0.85919 0.97588 0.83861 1.19299 1.10029 1.10047 0.39121 0.24926 0.35724 1.13246 0.85924 0.97244 0.83579 1.15787 1.13791 1.10778 0.34343 0.30056 0.38945 1.13250 0.85917 0.97789 0.83684 1.28136 1.02138 1.09056 0.43066 0.34445 0.21389 1.15905 0.83129 0.81811 0.68714 0.99826 0.98720 1.16397 0.13939 0.17507 0.40172 1.15914 0.83108 0.83456 0.68856 1.06258 0.97780 1.10743 0.29859 0.02887 0.37135 1.17422 0.81410 0.73330 0.58823 0.86619 0.85324 0.93527 0.06651 0.03118 0.15254 1.17417 0.81415 0.73024 0.63615 0.90319 0.89177 0.92819 0.15620 0.08554 0.17548 1.17450 0.81414 0.79454 0.22276 0.84170 0.85367 0.80709 0.14522 0.04763 0.13787 1.17441 0.81447 0.79553 0.09122 0.85802 0.86611 0.80613 0.12538 0.11788 0.15762 1.17457 0.81390 0.81361 0.17868 0.83013 0.74073 0.90682 0.08473 0.17261 0.10956 0.51427 0.20415 0.50921 0.21287 0.50727 0.22325 0.49077 0.16774 0.48550 0.15421 0.47583 0.13577 4.3189 -0.0108 3.0430 5.2832 -57.8310 -75.1941 -61.6864 3.7145 -1.1466 1.4115 7.0728 -10.2902 3.2174 3.7145 -1.1466 1.4115 38.6200 22.2016 4.9665 33.7224 -11.3172 -23.3650 -4.8285 -1.2535 15.1108 5.7508 -808.8226 -745.3984 -244.2024 43.9718 -70.2348 2.1038 -0.2842 9.3261 4.7238 -329.7524 -192.3327 -144.6214 7.4692 -10.4467 -0.7195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.530835 0.000000 5.661519 4.660885 0.000000 2.329886 4.764989 4.145284 0.000000 3.699532 4.123122 2.340033 2.853137 0.000000 4.473266 2.326210 2.340303 3.701411 2.368250 0.000000 2.409590 3.712646 3.668015 2.499380 1.462567 2.797365 0.000000 2.945036 2.461062 4.162040 3.569902 2.468020 2.465726 1.550499 0.000000 3.850695 1.257893 3.654591 3.856360 2.867408 1.403462 2.562879 1.528644 0.000000 4.545885 3.666521 1.257956 3.371065 1.390051 1.424907 2.508329 2.914873 2.536915 0.000000 1.398251 4.181562 4.328582 1.244528 2.489280 3.462124 1.547289 2.564454 3.241065 3.289484 0.000000 2.596574 4.576087 4.439117 3.162414 2.103746 3.808803 1.105245 2.164289 3.483547 3.377790 2.137566 0.000000 3.831974 2.944340 4.428607 4.519326 2.807462 2.955690 2.176117 1.106299 2.141336 3.279161 3.493706 2.401160 0.000000 2.545534 2.633077 5.181474 3.825891 3.418667 3.337970 2.197963 1.099800 2.149454 3.925153 2.714142 2.586630 1.784772 0.000000 4.174127 5.140982 2.523130 3.100130 1.020977 3.274371 2.157424 3.399777 3.886707 2.036840 2.945990 2.429918 3.643582 4.290070 0.000000 5.333997 2.543488 2.517891 4.392777 3.275869 1.025102 3.809264 3.402597 2.084769 2.076809 4.330707 4.831606 3.842309 4.186868 4.087348 0.000000 0.995292 5.140482 6.246237 2.432716 4.451311 5.121127 3.292231 3.853024 4.568875 5.207721 1.976847 3.517153 4.792923 3.403374 4.850983 5.893992 0.000000 1.4127769 1.0263903 0.7217588 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2942 LenP2D= 10776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -603.532742666232 -603.230653932871 0.302088733362 -603.765141067595 -0.534487134724 -603.845230388473 -0.080089320879 -603.855972372102 -0.010741983629 -603.858518205220 -0.002545833118 -603.859069164536 -0.000550959317 -603.859101267614 -0.000032103078 -603.859104132646 -0.000002865032 -603.859046532811 0.000057599836 -603.859045488069 0.000001044742 -603.859046857020 -0.000001368952 -603.859046853197 0.000000003823 -603.859046862175 -0.000000008978 -603.859046863225 -0.000000001049 -603.859046863301 -0.000000000076 -603.859046863316 -0.000000000016 -603.859046863313 0.000000000003 -603.859046863 18 6.020688532580e+02 -2.693600961913e+03 8.489446883583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192531. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69918991e+00 -4.25314564e-03 1.19719204e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.023721822 -0.008969823 0.016192024 -0.014900926 -0.034671006 -0.017612156 -0.027791270 0.029452746 -0.009229485 -0.007372337 0.011734149 -0.038510710 -0.014529581 -0.002899552 0.009592551 -0.003833869 -0.013391926 -0.004006503 0.003607470 0.015957128 0.014541624 -0.000532482 -0.003582758 0.002680839 0.012196900 0.019090942 0.011804124 0.022947941 -0.000193194 0.010924164 0.002021328 -0.009095636 0.009791760 0.006082623 -0.005257401 0.003566578 -0.000743136 -0.001163478 0.006319705 0.001246098 -0.003164528 0.000062502 -0.004054986 0.004293159 -0.001792727 -0.005846057 0.001806547 -0.004608230 0.007780463 0.000054631 -0.009716058 0.038510710 0.013228420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.870809428990 -603.870847106134 -0.000037677144 -603.870842696205 0.000004409928 -603.870847970354 -0.000005274148 -603.870848019192 -0.000000048838 -603.870848044614 -0.000000025422 -603.870848046511 -0.000000001897 -603.870848046679 -0.000000000168 -603.870848046686 -0.000000000006 -603.870848046694 -0.000000000008 -603.870848047 10 6.013195457552e+02 -2.668595343208e+03 8.369002543043e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190904. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 V V V -18.841405 -18.799600 -18.767566 -18.756320 -14.060326 -14.054277 -10.066997 -10.054838 -10.037147 -10.003385 -9.947533 -1.048487 -0.994589 -0.974229 -0.970274 -0.895203 -0.856331 -0.754019 -0.673042 -0.618933 -0.600299 -0.559912 -0.502925 -0.498695 -0.480585 -0.448771 -0.435934 -0.421192 -0.413034 -0.394693 -0.391739 -0.374303 -0.367806 -0.363019 -0.340981 -0.307391 -0.266346 -0.257829 -0.249652 -0.243058 -0.226655 -0.084414 -0.074610 -0.007683 0.013164 0.034391 0.070011 0.086168 0.093378 0.101676 0.115755 0.125149 0.132000 0.155159 0.170216 0.174651 0.188890 0.210217 0.235519 0.246708 0.262233 0.273103 0.295100 0.303299 0.319656 0.329547 0.348146 0.356149 0.372490 0.387052 0.404574 0.414135 0.446063 0.457255 0.466012 0.484500 0.517221 0.530555 0.575247 0.582780 0.598359 0.635474 0.665567 0.692334 0.693680 0.716108 0.733290 0.752289 0.774304 0.798259 0.806894 0.822726 0.839578 0.866660 0.873186 0.886245 0.900685 0.906917 0.964883 1.008458 1.105161 1.113924 1.134089 1.178688 1.261398 1.366383 1.410267 1.550221 1.624497 1.654524 1.671870 22.292696 22.375746 22.418541 22.544313 22.602338 31.432258 31.452474 41.420966 41.496812 41.520569 41.529960 29.116111 29.116907 29.117244 29.117664 22.043685 22.045659 15.957110 15.959718 15.958105 15.958356 15.955067 2.511629 2.303625 2.595525 2.843981 2.185588 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2017-04-13T03:58:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C H H H H H H -0.393637 -0.197620 -0.236926 -0.188699 -0.361198 -0.359958 -0.214789 -0.495081 0.160880 0.193218 0.174652 0.281587 0.277918 0.269475 0.341496 0.360282 0.388401 0.00000 -14.05428 -10.06700 -10.05484 -10.03715 -10.00339 -9.94753 -1.04849 -0.99459 -0.97423 -0.97027 -0.89520 -0.85633 -0.75402 -0.67304 -0.61893 -0.60030 -0.55991 -0.50292 -0.49870 -0.48058 -0.44877 -0.43593 -0.42119 -0.41303 -0.39469 -0.39174 -0.37430 -0.36781 -0.36302 -0.34098 -0.30739 -0.26635 -0.25783 -0.24965 -0.24306 -0.22666 -0.08441 -0.07461 -0.00768 0.01316 0.03439 0.07001 0.08617 0.09338 0.10168 0.11576 0.12515 0.13200 0.15516 0.17022 0.17465 0.18889 0.21022 0.23552 0.24671 0.26223 0.27310 0.29510 0.30330 0.31966 0.32955 0.34815 0.35615 0.37249 0.38705 0.40457 0.41413 0.44606 0.45725 0.46601 0.48450 0.51722 0.53055 0.57525 0.58278 0.59836 0.63547 0.66557 0.69233 0.69368 0.71611 0.73329 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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 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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|16 H 1S|2S|17 H 1S|2S 1.13236 0.85939 0.95312 0.88743 1.06289 1.20036 1.18476 0.28682 0.43578 0.41131 1.13255 0.85914 0.97852 0.85237 1.18507 1.08375 1.10083 0.39991 0.25814 0.36460 1.13253 0.85918 0.97597 0.84946 1.12354 1.14296 1.11176 0.33484 0.32230 0.39429 1.13257 0.85911 0.98199 0.84779 1.22751 1.06275 1.07793 0.42637 0.31297 0.26780 1.15911 0.83125 0.82057 0.70344 0.98225 0.99379 1.15349 0.13293 0.18254 0.38630 1.15920 0.83107 0.83386 0.70778 1.06072 0.96783 1.09070 0.31307 0.05181 0.36730 1.17432 0.81413 0.72983 0.61594 0.84026 0.84740 0.92177 0.05387 0.03417 0.14965 1.17422 0.81419 0.72746 0.65613 0.90431 0.87585 0.91700 0.16598 0.08102 0.16936 1.17458 0.81416 0.79495 0.24600 0.82540 0.84043 0.80323 0.14584 0.04347 0.14194 1.17449 0.81447 0.79616 0.12016 0.85022 0.84919 0.79693 0.11579 0.11865 0.16287 1.17470 0.81395 0.81223 0.23690 0.80267 0.76012 0.85654 0.12453 0.12395 0.12196 0.50885 0.21383 0.50516 0.22424 0.50361 0.21606 0.48838 0.16982 0.48140 0.15666 0.46935 0.13760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C H H H H H H -0.414228 -0.214869 -0.246835 -0.196775 -0.345674 -0.383347 -0.181343 -0.485509 0.170006 0.201094 0.172457 0.277314 0.270600 0.280329 0.341800 0.361938 0.393042 0.00000 1.61806951e+00 -8.37924313e-02 1.13227120e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1127 -0.2130 2.8779 5.0242 -59.8281 -77.4188 -60.0426 2.3143 -0.3563 3.1758 5.9351 -11.6557 5.7206 2.3143 -0.3563 3.1758 37.2059 22.1888 0.1141 26.5980 -20.3626 -20.0008 -1.8277 -4.2469 18.1066 9.6477 -857.9759 -798.6243 -237.5771 41.6892 -50.0124 5.7596 7.2959 15.8361 8.5555 -347.9945 -187.1926 -156.1068 25.4985 -4.3963 -2.3951 0 -603.870848 6.183E-9 4.939E-5 4.4126048,-8.6657195,4.2531148,1.7206559,-0.2648741,2.3611496 C01 [X(C5H6N2O4)] 1.6180695 -0.0837924 1.1322712 @ 0.000034051 -0.000012882 -0.000021700 0.000007237 -0.000047500 0.000045107 0.000016401 -0.000030464 -0.000001131 0.000023561 -0.000076929 0.000050037 0.000086612 -0.000035464 -0.000031144 0.000053010 -0.000128046 -0.000012213 0.000001370 0.000092516 -0.000020287 -0.000038462 -0.000079063 -0.000000443 -0.000038648 0.000180443 -0.000048039 -0.000019379 0.000017336 0.000028813 -0.000087292 0.000111212 -0.000035917 -0.000016994 -0.000007249 0.000007518 0.000009558 -0.000022926 -0.000000896 0.000001399 0.000022190 0.000004625 -0.000017161 -0.000004796 0.000001017 0.000002615 0.000018369 0.000014060 -0.000017879 0.000003252 0.000020593 152.06449999999995 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000000648 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06449999999995 0 1 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12093.inp" -scrdir="/scratch/" chk=000000648-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 000000648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 14 14 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000061 0.025807 0.007862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.180097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.5047142640 122 288 122 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.530835 0.000000 5.661519 4.660885 0.000000 2.329886 4.764989 4.145284 0.000000 3.699532 4.123122 2.340032 2.853137 0.000000 4.473265 2.326209 2.340303 3.701411 2.368250 0.000000 2.409589 3.712646 3.668015 2.499380 1.462568 2.797365 0.000000 2.945036 2.461063 4.162039 3.569902 2.468020 2.465725 1.550499 0.000000 3.850694 1.257893 3.654591 3.856360 2.867408 1.403462 2.562879 1.528644 0.000000 4.545885 3.666521 1.257955 3.371066 1.390051 1.424907 2.508330 2.914873 2.536915 0.000000 1.398251 4.181562 4.328582 1.244528 2.489280 3.462124 1.547289 2.564454 3.241064 3.289484 0.000000 2.596574 4.576087 4.439118 3.162415 2.103747 3.808803 1.105246 2.164289 3.483547 3.377790 2.137567 0.000000 3.831973 2.944340 4.428607 4.519325 2.807462 2.955689 2.176116 1.106299 2.141336 3.279161 3.493705 2.401160 0.000000 2.545533 2.633078 5.181473 3.825891 3.418667 3.337969 2.197962 1.099801 2.149453 3.925153 2.714142 2.586629 1.784772 0.000000 4.174127 5.140982 2.523130 3.100131 1.020977 3.274371 2.157424 3.399777 3.886708 2.036841 2.945991 2.429919 3.643582 4.290069 0.000000 5.333997 2.543487 2.517890 4.392777 3.275869 1.025102 3.809265 3.402597 2.084769 2.076808 4.330707 4.831606 3.842309 4.186868 4.087348 0.000000 0.995293 5.140482 6.246237 2.432716 4.451311 5.121127 3.292231 3.853025 4.568874 5.207721 1.976847 3.517153 4.792923 3.403374 4.850984 5.893992 0.000000 C5H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,7,9,11,10,5,6,2,1,4,3/CRV:3.3,4.3,5.3,8.1,10.1,11.1/rA:17OO1O1O1NNCCC3C3C3HHHHHH/rB:;;;;;s5;s7;s2s6s8;s3s5s6;s1s4s7;s7;s8;s8;s5;s6;s1;/rC:;;;;;;;;;;;;;;;;; 1.4127770 1.0263903 0.7217588 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= 3081 NPrTT= 16180 LenC2= 2942 LenP2D= 10776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -603.535029815336 -603.126200957946 0.408828857390 -603.590724600631 -0.464523642685 -603.862619733470 -0.271895132839 -603.866217551976 -0.003597818506 -603.869918104313 -0.003700552337 -603.870711687396 -0.000793583083 -603.870819941707 -0.000108254311 -603.870835984648 -0.000016042941 -603.870838361524 -0.000002376876 -603.870859953584 -0.000021592060 -603.870859933060 0.000000020523 -603.870860101235 -0.000000168175 -603.870860144730 -0.000000043495 -603.870860168682 -0.000000023951 -603.870860169496 -0.000000000815 -603.870860169549 -0.000000000052 -603.870860169570 -0.000000000022 -603.870860169567 0.000000000003 -603.870860170 19 6.013194809386e+02 -2.668595225086e+03 8.369001697143e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29191104. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29182852. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 1.46D+02 8.07D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 6.48D+01 2.02D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 2.75D-01 7.13D-02. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 2.32D-04 1.89D-03. 45 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 6.16D-08 2.28D-05. 7 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 6.05D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 1.65D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.222 -10.124 87.301 -7.315 0.420 59.831 134.367 -37.486 183.440 -24.784 6.572 109.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT457.700S 2017-04-13T04:01:45.000+02:00 -18.84141 -18.79960 -18.76757 -18.75632 -14.06033 -14.05428 -10.06701 -10.05484 -10.03715 -10.00339 -9.94753 -1.04849 -0.99459 -0.97423 -0.97028 -0.89520 -0.85633 -0.75402 -0.67305 -0.61893 -0.60030 -0.55991 -0.50293 -0.49870 -0.48058 -0.44877 -0.43594 -0.42119 -0.41304 -0.39469 -0.39174 -0.37430 -0.36781 -0.36302 -0.34098 -0.30739 -0.26635 -0.25783 -0.24965 -0.24306 -0.22666 -0.08442 -0.07461 -0.00768 0.01316 0.03439 0.07001 0.08616 0.09337 0.10167 0.11576 0.12515 0.13199 0.15515 0.17020 0.17465 0.18887 0.21021 0.23550 0.24667 0.26223 0.27308 0.29509 0.30330 0.31966 0.32954 0.34814 0.35615 0.37248 0.38703 0.40456 0.41412 0.44606 0.45726 0.46601 0.48447 0.51721 0.53055 0.57524 0.58278 0.59835 0.63548 0.66557 0.69233 0.69367 0.71610 0.73329 0.75229 0.77430 0.79826 0.80689 0.82273 0.83958 0.86666 0.87318 0.88624 0.90068 0.90693 0.96488 1.00846 1.10517 1.11393 1.13409 1.17870 1.26138 1.36640 1.41029 1.55021 1.62450 1.65453 1.67187 22.29269 22.37574 22.41854 22.54431 22.60234 31.43226 31.45247 41.42097 41.49681 41.52057 41.52996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C H H H H H H -0.414204 -0.214872 -0.246833 -0.196705 -0.345657 -0.383328 -0.181420 -0.485499 0.170018 0.201099 0.172341 0.277326 0.270607 0.280338 0.341809 0.361932 0.393047 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 -0.021157 -0.214872 -0.246833 -0.196705 -0.003847 -0.021396 0.095906 0.065446 0.170018 0.201099 0.172341 0.00000 -1.59866220e+00 -2.67169779e-02 1.16220336e+00 8.12219054e+01 -1.01235742e+01 8.73012165e+01 -7.31526765e+00 4.20206093e-01 5.98305371e+01 -7.4145 0.0005 0.0006 0.0007 4.7313 8.7714 36.4572 75.6499 82.6880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3380 75.6459 82.6830 149.1606 248.4188 313.3299 358.8237 375.9089 437.9045 496.6614 508.8563 552.8093 565.7725 598.0897 601.1887 668.1686 700.4922 755.0218 759.9727 771.2734 910.8444 930.6828 966.5183 1004.3484 1046.7532 1142.0283 1189.4474 1226.4967 1259.3573 1293.6483 1331.0372 1341.4843 1368.4071 1390.8391 1420.2502 1442.1282 1648.0165 1672.9754 1683.3586 3017.5322 3036.2903 3121.7371 3519.9943 3526.1284 3568.5596 12.2921 6.7285 8.6522 7.4920 3.2204 4.7248 11.0004 5.9064 3.7998 5.5829 5.0875 2.7726 1.4261 1.6951 2.8631 2.9782 3.1217 2.2752 5.5924 2.4633 3.8739 3.7541 2.5900 2.9234 2.2931 1.7077 1.5025 1.8317 1.7005 2.1655 1.7734 2.0719 1.7733 3.1196 1.5107 1.0965 8.3387 8.4133 5.8171 1.0679 1.0837 1.0958 1.0645 1.0769 1.0775 0.0096 0.0227 0.0349 0.0982 0.1171 0.2733 0.8345 0.4917 0.4293 0.8114 0.7761 0.4992 0.2690 0.3573 0.6097 0.7834 0.9025 0.7642 1.9030 0.8633 1.8936 1.9158 1.4255 1.7374 1.4804 1.3123 1.2524 1.6234 1.5890 2.1352 1.8511 2.1968 1.9564 3.5555 1.7954 1.3436 13.3435 13.8737 9.7120 5.7290 5.8865 6.2916 7.7709 7.8892 8.0848 0.6616 0.6738 1.2446 2.6977 0.5957 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