Gaussian 09 GINC-KIMIK2028 CBGUSER 000149326 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.09929999999991 0 1 AuxInfo=1/0/N:14,13,12,11,9,10,15,8,6,5,7,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:25OO1O1O1NN2NNC3C3C3CCCC3HHHHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s6s10;s1s9;s5;s11;s1s4s8;s12;s12;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21300.inp" -scrdir="/scratch/" chk=000149326.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 000149326 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 12 12 13 13 13 14 14 14 12 15 7 7 15 9 10 13 9 11 10 15 24 25 12 11 14 16 17 18 19 20 21 22 23 1.4321 1.3643 1.2647 1.2647 1.2265 1.3549 1.3665 1.446 1.3012 1.3723 1.3998 1.3729 1.0145 1.0145 1.5004 1.3751 1.4724 1.096 1.0961 1.0916 1.093 1.0931 1.0945 1.0945 1.0948 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 9 9 10 9 2 2 3 15 15 24 5 5 6 5 5 7 6 6 10 1 1 1 9 9 16 5 5 5 18 18 19 11 11 11 21 21 22 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 10 13 13 11 3 10 10 24 25 25 6 12 12 7 11 11 10 14 14 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 8 8 115.7127 106.6179 126.8541 126.528 103.9299 120.4322 119.777 119.7908 121.3923 121.3922 117.2155 113.4513 121.4411 125.1075 123.4871 104.8301 131.6827 111.1706 120.2151 128.6142 109.0523 108.9128 108.909 109.8127 109.8139 110.3119 110.6627 108.9595 108.956 108.0416 108.0496 112.1748 110.8488 110.8552 110.9576 108.7022 107.68 107.6729 125.3068 110.3885 124.3047 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 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 D42 D43 D44 D45 D46 D47 15 15 15 12 12 10 10 13 13 9 9 13 13 9 9 9 10 10 10 11 11 9 9 2 2 3 3 24 24 25 25 5 5 5 6 6 6 5 5 7 7 6 6 6 10 10 10 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 11 11 10 10 10 10 15 15 15 15 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 9 16 17 4 8 6 12 6 12 7 11 7 11 18 19 20 18 19 20 5 12 10 14 5 11 5 11 1 4 1 4 1 16 17 1 16 17 6 14 6 14 21 22 23 21 22 23 -179.9976 60.1757 -60.1716 -0.0033 -179.9989 -0.0179 -179.9674 179.9524 0.0029 179.898 -0.0109 -0.0725 -179.9813 0.0888 118.7444 -118.5745 -179.9465 -61.2909 61.3902 0.0381 179.9855 -0.0448 -179.9526 -179.8717 0.0103 0.0957 179.9777 -0.0036 -179.9993 179.9984 0.0027 179.9424 -60.7888 60.6773 -0.001 119.2678 -119.2661 0.0349 179.9329 -179.8633 0.0347 119.4325 -119.7531 -0.1627 -60.4574 60.3569 179.9474 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|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-06 123 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5449 LenP2D= 18383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.29D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00760 0.01084 0.01131 0.01267 0.01583 0.01639 0.01694 0.01779 0.02051 0.02051 0.02058 0.02086 0.02164 0.02269 0.02485 0.06507 0.07042 0.07297 0.07540 0.07571 0.07687 0.10089 0.11040 0.13832 0.15093 0.15418 0.16000 0.16011 0.16012 0.16013 0.16134 0.16272 0.20141 0.21919 0.24622 0.25000 0.25000 0.25000 0.25000 0.25001 0.25089 0.25323 0.29525 0.31545 0.34080 0.34122 0.34187 0.34297 0.34320 0.34349 0.34465 0.34511 0.35630 0.36656 0.39245 0.39800 0.42620 0.45236 0.45247 0.45568 0.46731 0.50170 0.50220 0.54226 0.56906 0.63562 0.74878 0.78149 0.87943 RFO step: Lambda=-1.01374482D-06. 1 2 0.00033621 0.00000021 0.00000046 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D42 D43 D44 D45 D46 D47 2.76642 2.67615 2.45396 2.46550 2.37378 2.62338 2.67283 2.79321 2.56912 2.62948 2.69185 2.59383 1.92294 1.91956 2.84343 2.67457 2.82651 2.09478 2.09478 2.07980 2.07916 2.07919 2.08741 2.08736 2.08038 1.98146 1.84170 2.20250 2.23898 1.85740 2.15529 2.05069 2.07721 2.09875 2.07349 2.11095 1.95740 2.12141 2.20437 2.16591 1.87004 2.24724 1.89824 2.12405 2.26090 1.88162 1.91278 1.91278 1.94568 1.94569 1.86534 1.89752 1.92933 1.92936 1.91219 1.91220 1.88321 1.94378 1.94381 1.90168 1.84748 1.91315 1.91333 2.16340 1.89969 2.22010 3.14146 1.02079 -1.02103 0.00002 -3.14159 0.00003 3.14158 -3.14152 0.00003 3.14143 -0.00004 -0.00021 3.14151 0.00077 2.10036 -2.09885 -3.14077 -1.04118 1.04280 -0.00001 -3.14156 -0.00001 -3.14158 3.14137 -0.00037 0.00047 -3.14127 0.00003 -3.14158 -3.14158 -0.00001 3.14122 -1.04188 1.04112 -0.00042 2.09967 -2.10053 0.00003 -3.14159 -3.14143 0.00013 2.11128 -2.11394 -0.00121 -1.03028 1.02768 3.14042 0.00006 0.00039 0.00006 0.00017 -0.00028 0.00012 0.00007 0.00003 0.00011 0.00002 0.00009 0.00004 0.00003 0.00002 0.00009 0.00035 -0.00006 0.00003 0.00003 0.00011 0.00001 0.00001 0.00002 0.00002 0.00008 -0.00012 0.00004 -0.00001 -0.00002 -0.00007 -0.00002 0.00003 -0.00002 -0.00001 0.00007 -0.00006 0.00007 0.00001 -0.00008 0.00005 -0.00012 0.00007 0.00008 -0.00003 -0.00005 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00002 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00020 0.00019 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00020 0.00002 0.00004 -0.00002 -0.00004 -0.00005 0.00001 0.00006 -0.00004 -0.00011 -0.00005 -0.00001 0.00000 -0.00007 -0.00007 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00012 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00009 -0.00001 0.00010 -0.00006 0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00004 -0.00004 0.00007 0.00007 -0.00006 0.00004 -0.00004 -0.00004 0.00006 0.00006 -0.00007 -0.00001 -0.00001 0.00001 -0.00008 0.00004 0.00004 -0.00005 -0.00001 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00023 0.00023 -0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00005 0.00001 0.00005 -0.00006 0.00000 0.00026 0.00110 0.00007 0.00024 -0.00040 0.00010 0.00005 0.00012 0.00021 -0.00003 -0.00003 0.00004 0.00006 0.00003 0.00019 0.00066 -0.00012 0.00006 0.00006 0.00027 0.00003 0.00002 0.00006 0.00007 0.00020 -0.00060 0.00018 -0.00008 -0.00010 -0.00026 -0.00009 0.00019 -0.00010 -0.00017 0.00052 -0.00035 0.00015 0.00013 -0.00028 0.00015 -0.00039 0.00024 0.00032 -0.00012 -0.00020 -0.00018 0.00015 0.00015 -0.00016 -0.00016 0.00022 -0.00031 0.00012 0.00011 -0.00002 -0.00001 0.00012 0.00001 0.00002 -0.00017 0.00018 -0.00001 -0.00002 -0.00001 -0.00089 0.00090 -0.00003 0.00019 -0.00025 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00009 -0.00024 0.00005 -0.00011 -0.00026 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00007 0.00010 -0.00014 -0.00011 -0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00027 0.00013 0.00001 0.00026 0.00012 0.00035 0.00131 0.00009 0.00028 -0.00042 0.00006 0.00000 0.00013 0.00027 -0.00007 -0.00014 -0.00002 0.00005 0.00003 0.00011 0.00060 -0.00010 0.00006 0.00006 0.00022 0.00003 0.00002 0.00006 0.00006 0.00016 -0.00072 0.00020 -0.00009 -0.00011 -0.00023 -0.00008 0.00018 -0.00010 -0.00026 0.00051 -0.00026 0.00009 0.00016 -0.00025 0.00014 -0.00035 0.00021 0.00029 -0.00009 -0.00020 -0.00018 0.00011 0.00010 -0.00009 -0.00010 0.00016 -0.00028 0.00008 0.00007 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00015 0.00011 0.00003 0.00002 -0.00006 -0.00090 0.00096 -0.00003 0.00013 -0.00019 -0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00010 -0.00018 -0.00003 -0.00011 -0.00019 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00030 0.00032 -0.00036 -0.00033 -0.00003 0.00004 -0.00004 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00006 0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00008 0.00022 0.00014 0.00006 0.00020 0.00012 2.76677 2.67745 2.45404 2.46578 2.37336 2.62343 2.67283 2.79333 2.56938 2.62942 2.69172 2.59382 1.92299 1.91959 2.84355 2.67517 2.82642 2.09484 2.09484 2.08002 2.07919 2.07921 2.08747 2.08743 2.08054 1.98075 1.84191 2.20241 2.23886 1.85717 2.15521 2.05087 2.07711 2.09849 2.07400 2.11069 1.95749 2.12157 2.20413 2.16605 1.86968 2.24745 1.89853 2.12396 2.26070 1.88144 1.91288 1.91289 1.94559 1.94559 1.86550 1.89725 1.92940 1.92943 1.91223 1.91224 1.88326 1.94378 1.94382 1.90152 1.84759 1.91319 1.91335 2.16334 1.89879 2.22106 3.14143 1.02091 -1.02123 0.00000 -3.14155 0.00003 3.14157 -3.14152 0.00001 3.14147 -0.00002 -0.00016 3.14153 0.00067 2.10018 -2.09887 -3.14088 -1.04137 1.04277 -0.00003 -3.14156 0.00002 -3.14157 -3.14152 -0.00005 0.00011 3.14158 0.00000 -3.14154 3.14156 0.00002 3.14122 -1.04191 1.04116 -0.00044 2.09961 -2.10050 0.00000 3.14159 -3.14148 0.00010 2.11136 -2.11372 -0.00107 -1.03022 1.02788 3.14054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000075 0.001675 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.827021e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 12 12 13 13 13 14 14 14 12 15 7 7 15 9 10 13 9 11 10 15 24 25 12 11 14 16 17 18 19 20 21 22 23 1.4639 1.4162 1.2986 1.3047 1.2561 1.3882 1.4144 1.4781 1.3595 1.3915 1.4245 1.3726 1.0176 1.0158 1.5047 1.4153 1.4957 1.1085 1.1085 1.1006 1.1002 1.1003 1.1046 1.1046 1.1009 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0003|-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 = 0.0001 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 9 9 10 9 2 2 3 15 15 24 5 5 6 5 5 7 6 6 10 1 1 1 9 9 16 5 5 5 18 18 19 11 11 11 21 21 22 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 10 13 13 11 3 10 10 24 25 25 6 12 12 7 11 11 10 14 14 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 8 8 113.5295 105.5218 126.1942 128.284 106.4209 123.4889 117.4959 119.0152 120.2495 118.802 120.9485 112.1508 121.548 126.3013 124.0976 107.1453 128.7571 108.7612 121.6989 129.5399 107.8087 109.5941 109.5944 111.4795 111.4798 106.8758 108.7199 110.5423 110.5443 109.5606 109.5608 107.8999 111.3706 111.3723 108.958 105.8526 109.6156 109.6259 123.9534 108.8441 127.2024 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002 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 D42 D43 D44 D45 D46 15 15 15 12 12 10 10 13 13 9 9 13 13 9 9 9 10 10 10 11 11 9 9 2 2 3 3 24 24 25 25 5 5 5 6 6 6 5 5 7 7 6 6 6 10 10 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 12 12 12 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 11 11 10 10 10 10 15 15 15 15 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 9 16 17 4 8 6 12 6 12 7 11 7 11 18 19 20 18 19 20 5 12 10 14 5 11 5 11 1 4 1 4 1 16 17 1 16 17 6 14 6 14 21 22 23 21 22 179.9926 58.4868 -58.5009 0.0014 -179.9997 0.0016 179.9992 -179.9957 0.0019 179.9909 -0.002 -0.0119 179.9952 0.0441 120.3417 -120.255 -179.9527 -59.655 59.7483 -0.0005 -179.998 -0.0008 -179.9993 -180.0128 -0.0215 0.027 180.0183 0.0017 -179.9995 180.0006 -0.0006 179.9785 -59.6951 59.6515 -0.0243 120.3021 -120.3512 0.0018 180.0002 -179.9907 0.0077 120.9674 -121.1198 -0.0693 -59.0308 58.882 -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|-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 0 0 0 0 0 0 0 0 204.09929999999991 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1.762629 0.000000 5.015594 4.066938 5.577132 7.364884 4.363598 2.588468 4.303691 6.597632 3.901958 3.483514 2.125807 5.125626 5.831216 1.100889 6.367972 5.812510 5.813239 6.368836 6.250235 6.250836 1.802385 1.802479 0.000000 2.387601 8.733187 8.798853 3.244577 5.999216 4.483322 8.074755 1.017574 4.621017 6.650512 5.844824 3.845773 6.861688 6.538141 2.080078 4.310230 4.310263 6.375897 7.560646 7.559445 7.255533 7.257595 5.933520 0.000000 3.217793 10.023041 9.753928 2.623821 6.903611 5.828631 9.211559 1.015790 5.615316 7.803847 7.220005 4.449590 7.461086 8.094954 2.063813 4.663714 4.663814 6.746931 8.150444 8.149153 8.803303 8.805121 7.590018 1.769300 0.000000 1.3763448 0.2762590 0.2310791 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5427 LenP2D= 18232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.51D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.157629289563 -791.172338717160 -0.014709427598 -788.655402149810 2.516936567351 -791.287867632660 -2.632465482851 -791.521710525144 -0.233842892484 -791.322926646483 0.198783878661 -791.548624740628 -0.225698094145 -791.588327569042 -0.039702828415 -791.591008235299 -0.002680666257 -791.597706290728 -0.006698055429 -791.597850185333 -0.000143894605 -791.597856960372 -0.000006775038 -791.597890407819 -0.000033447448 -791.597882258899 0.000008148920 -791.597891682306 -0.000009423407 -791.597891893207 -0.000000210900 -791.597892028294 -0.000000135087 -791.597892052797 -0.000000024503 -791.597892057178 -0.000000004381 -791.597892057408 -0.000000000230 -791.597892057465 -0.000000000057 -791.597892057477 -0.000000000012 -791.597892057 22 7.895449262247e+02 -3.874118898806e+03 1.282599856481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46439159e+00 -2.90062421e-01 1.21983219e-03 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018893290 -0.026292923 0.000001967 0.021515779 -0.039507530 -0.000027366 0.002347732 0.049081454 0.000036399 -0.009523863 0.047747757 0.000011415 -0.010359516 0.033892673 0.000032604 0.005654162 -0.044273653 0.000121754 0.000373501 -0.008389365 -0.000016593 -0.001915065 -0.014792126 -0.000011492 -0.046814429 0.041218511 -0.000076320 0.009477671 -0.001093524 0.000028789 0.010899744 -0.050069304 -0.000147307 0.009170263 0.005105296 -0.000012067 -0.004708974 0.012327161 0.000007942 0.003827308 -0.011335906 0.000078470 -0.022800436 -0.027137616 -0.000016046 -0.001993537 0.009130895 0.002926662 -0.001976046 0.009105652 -0.002884382 -0.007761491 -0.000121334 0.000003257 0.005390381 0.006853693 -0.000729583 0.005383076 0.006859535 0.000719525 0.007797783 -0.001433357 -0.002586782 0.007812702 -0.001427965 0.002536429 -0.005632724 -0.000518138 -0.000002932 0.004822298 -0.001983411 0.000002623 0.000120390 0.007053526 0.000003034 0.050069304 0.016468883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.620501935747 -791.620597505383 -0.000095569636 -791.620567339251 0.000030166132 -791.620606949365 -0.000039610114 -791.620608114224 -0.000001164859 -791.620568941651 0.000039172573 -791.620564236523 0.000004705128 -791.620569168320 -0.000004931797 -791.620569289592 -0.000000121272 -791.620569344364 -0.000000054772 -791.620569353644 -0.000000009280 -791.620569353800 -0.000000000156 -791.620569353816 -0.000000000016 -791.620569353823 -0.000000000007 -791.620569354 14 7.882863351145e+02 -3.835112546419e+03 1.264076350030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817461 -18.794298 -18.793823 -18.760724 -14.214605 -14.100444 -14.040848 -14.014449 -10.063673 -10.001378 -10.000600 -9.993435 -9.968917 -9.963384 -9.901400 -1.104740 -1.025918 -0.978207 -0.946422 -0.943199 -0.854781 -0.849826 -0.775622 -0.713378 -0.693969 -0.672546 -0.613726 -0.576827 -0.546037 -0.533532 -0.519039 -0.492620 -0.483119 -0.482430 -0.460245 -0.451954 -0.439205 -0.432019 -0.425765 -0.403793 -0.395517 -0.391790 -0.385439 -0.375494 -0.352804 -0.349792 -0.329014 -0.268898 -0.267549 -0.262506 -0.258444 -0.251059 -0.246510 -0.240024 -0.233577 -0.230975 -0.131863 -0.038956 -0.019948 0.002177 0.011155 0.054087 0.055145 0.066489 0.075121 0.088400 0.095087 0.097305 0.122714 0.124163 0.132871 0.138579 0.146299 0.152322 0.169911 0.178819 0.183356 0.185737 0.194824 0.213846 0.222111 0.235546 0.242395 0.253630 0.256415 0.261280 0.266351 0.276367 0.287914 0.291986 0.308307 0.323115 0.327408 0.335179 0.352201 0.367308 0.377213 0.379878 0.396867 0.414284 0.434517 0.444756 0.445460 0.482383 0.485817 0.490909 0.499161 0.523627 0.532684 0.549408 0.550128 0.587397 0.592598 0.614087 0.638031 0.645605 0.671627 0.684033 0.706531 0.711032 0.746966 0.756696 0.778569 0.791440 0.797395 0.831545 0.834889 0.853639 0.869752 0.879566 0.888452 0.908811 0.930470 0.951499 0.994479 1.015443 1.016815 1.046338 1.073884 1.074698 1.101777 1.120647 1.123535 1.173448 1.207041 1.278036 1.331187 1.358400 1.377577 1.409713 1.483542 1.577932 1.627855 1.716704 1.739085 22.341138 22.372759 22.422463 22.522062 22.578204 22.605190 22.654112 31.336332 31.426506 31.448315 31.537843 41.459115 41.494039 41.512347 41.553329 29.115889 29.117035 29.117050 29.117806 22.047119 22.045321 22.046059 22.046138 15.959997 15.954811 15.953909 15.957806 15.955101 15.957035 15.955410 2.460930 2.417015 1.838224 2.787276 2.759118 2.074102 2.025306 1.943024 1.875027 1.523836 1.790366 1.928205 1.698931 1.803467 1.715491 1.618409 1.893662 1.968684 1.355633 1.332688 1.928916 2.328641 1.339495 1.730627 1.950616 1.193502 1.729498 1.232280 1.508048 1.185765 1.287155 2.211384 1.755219 2.217920 2.442949 2.316994 1.953817 2.302293 2.408276 1.585560 2.378337 2.508589 2.022297 2.423220 1.960007 2.134351 1.592006 1.706287 1.625737 3.198405 1.636079 1.470050 1.282332 1.020622 1.897199 1.919057 2.487275 1.166876 1.751788 2.033238 1.590981 1.502031 1.139172 2.122266 1.386941 1.897044 2.121989 1.053957 1.223381 2.198327 1.578044 2.040485 1.987943 1.781536 1.863688 1.328187 1.341052 1.914444 2.750361 1.904979 1.947227 1.479472 2.043226 1.850116 2.070912 2.872802 2.923657 1.565653 3.300803 2.923661 1.997439 2.988351 2.929829 2.434962 2.337910 2.056669 2.132809 2.185471 2.383412 2.268160 2.160545 2.242893 2.615177 2.574191 2.435842 2.291781 2.578435 2.729329 2.751252 2.645821 2.723518 2.778760 2.492787 2.853369 2.952583 2.866550 2.947226 3.006829 2.814893 2.748341 2.507325 2.878237 2.807504 2.531416 2.839070 2.776689 2.587652 2.646170 2.908612 2.855623 3.011733 3.391381 3.646940 3.721460 3.324866 4.320767 4.874070 5.072660 5.157888 5.347283 57.395453 57.406631 57.413064 57.392963 57.387336 57.401088 57.384488 80.067248 80.074473 80.071232 80.069809 105.851480 105.846907 105.847911 105.838871 7.882863351145D+02 PT1068.900S 2017-07-30T18:51:35.000+02:00 Mulliken charges: 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.232822 -0.198060 -0.218765 -0.265786 -0.137552 0.001558 0.039088 -0.620882 0.092711 0.192020 0.130615 -0.335780 -0.642632 -0.778229 0.268000 0.252339 0.252290 0.241613 0.267319 0.267247 0.246040 0.245992 0.251898 0.338653 0.343126 0.00000 -14.10044 -14.04085 -14.01445 -10.06367 -10.00138 -10.00060 -9.99344 -9.96892 -9.96338 -9.90140 -1.10474 -1.02592 -0.97821 -0.94642 -0.94320 -0.85478 -0.84983 -0.77562 -0.71338 -0.69397 -0.67255 -0.61373 -0.57683 -0.54604 -0.53353 -0.51904 -0.49262 -0.48312 -0.48243 -0.46025 -0.45195 -0.43920 -0.43202 -0.42577 -0.40379 -0.39552 -0.39179 -0.38544 -0.37549 -0.35280 -0.34979 -0.32901 -0.26890 -0.26755 -0.26251 -0.25844 -0.25106 -0.24651 -0.24002 -0.23358 -0.23097 -0.13186 -0.03896 -0.01995 0.00218 0.01116 0.05409 0.05515 0.06649 0.07512 0.08840 0.09509 0.09730 0.12271 0.12416 0.13287 0.13858 0.14630 0.15232 0.16991 0.17882 0.18336 0.18574 0.19482 0.21385 0.22211 0.23555 0.24240 0.25363 0.25642 0.26128 0.26635 0.27637 0.28791 0.29199 0.30831 0.32312 0.32741 0.33518 0.35220 0.36731 0.37721 0.37988 0.39687 0.41428 0.43452 0.44476 0.44546 0.48238 0.48582 0.49091 0.49916 0.52363 0.53268 0.54941 0.55013 0.58740 0.59260 0.61409 0.63803 0.64561 0.67163 0.68403 0.70653 0.71103 0.74697 0.75670 0.77857 0.79144 0.79740 0.83155 0.83489 0.85364 0.86975 0.87957 0.88845 0.90881 0.93047 0.95150 0.99448 1.01544 1.01681 1.04634 1.07388 1.07470 1.10178 1.12065 1.12354 1.17345 1.20704 1.27804 1.33119 1.35840 1.37758 1.40971 1.48354 1.57793 1.62786 1.71670 1.73908 22.34114 22.37276 22.42246 22.52206 22.57820 22.60519 22.65411 31.33633 31.42651 31.44831 31.53784 41.45912 41.49404 41.51235 41.55333 1 2 3 4 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0.50350 0.24803 0.50351 0.24797 0.50693 0.24741 0.48472 0.16595 0.48710 0.16685 Mulliken charges: 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.265871 -0.210979 -0.234936 -0.278891 -0.179661 -0.059967 0.036894 -0.612445 0.156667 0.204665 0.152769 -0.335532 -0.628844 -0.760668 0.290620 0.254799 0.254791 0.235984 0.271323 0.271261 0.248468 0.248521 0.245659 0.349331 0.346043 0.00000 -1.68538067e+00 -2.66834386e-01 -6.68542066e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2838 -0.6782 -0.0017 4.3372 -100.6350 -81.6973 -85.5545 9.6030 0.0061 0.0027 -11.3394 7.5983 3.7411 9.6030 0.0061 0.0027 -198.7075 -6.9285 0.0006 1.6609 -104.4250 -0.0623 9.6217 5.6683 -0.0103 -0.0104 -4166.4696 -960.2012 -97.4309 419.5253 0.1175 54.6064 -0.0623 -0.1802 -0.0793 -906.3710 -731.9013 -184.3301 0.0181 -0.0185 -0.9407 0 -791.6205694 7.005E-9 1.399E-4 -8.4305427,5.6491478,2.7813949,7.1395924,0.0044983,0.0020122 C01 [X(C7H10N4O4)] -1.6853807 -0.2668344 -0.0006685 @ 0.000354668 -0.000325887 -0.000000308 0.000057173 -0.000030319 -0.000033413 0.000037615 0.000161195 -0.000032117 0.000152310 -0.000249141 0.000000948 -0.000045026 0.000014287 -0.000002921 -0.000081768 -0.000193148 0.000006130 -0.000009782 -0.000115932 0.000094359 0.000108825 -0.000008875 0.000000514 0.000050678 0.000046843 -0.000000233 0.000267374 0.000279071 -0.000025922 -0.000210866 -0.000262739 -0.000006121 -0.000160173 0.000079862 0.000002161 0.000159768 -0.000000822 -0.000000989 0.000062494 0.000111525 -0.000002446 -0.000559145 0.000589780 -0.000002102 0.000025856 0.000010825 0.000031614 0.000026788 0.000010334 -0.000031963 -0.000116828 0.000014317 -0.000001106 -0.000006166 0.000009850 0.000013081 -0.000004061 0.000009564 -0.000011780 0.000000738 -0.000000930 -0.000028311 -0.000001319 -0.000002958 0.000031219 -0.000069809 -0.000048986 -0.000000477 -0.000010592 -0.000035926 0.000000088 -0.000028753 -0.000061790 0.000000096 204.09929999999991 AuxInfo=1/0/N:14,13,12,11,9,10,15,8,6,5,7,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:25OO1O1O1NN2NNC3C3C3CCCC3HHHHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s6s10;s1s9;s5;s11;s1s4s8;s12;s12;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149326 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.09929999999991 0 1 AuxInfo=1/0/N:14,13,12,11,9,10,15,8,6,5,7,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:25OO1O1O1NN2NNC3C3C3CCCC3HHHHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s6s10;s1s9;s5;s11;s1s4s8;s12;s12;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21790.inp" -scrdir="/scratch/" chk=000149326-Freq.chk nprocshared=4 mem=7GB #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 000149326 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000590 0.000139 0.003854 0.001019 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.384784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.1293113389 170 400 170 56 56 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:14,13,12,11,9,10,15,8,6,5,7,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:25OO1O1O1NN2NNC3C3C3CCCC3HHHHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s6s10;s1s9;s5;s11;s1s4s8;s12;s12;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.843143 0.000000 6.562081 2.293072 0.000000 2.360192 8.723386 7.937333 0.000000 3.716955 3.651302 2.850374 5.193913 0.000000 2.773353 4.250034 4.604211 4.996269 2.280064 0.000000 5.994874 1.298578 1.304684 7.686475 2.507711 3.672144 0.000000 2.268303 9.024608 8.829999 2.355192 5.983020 4.817371 8.240461 0.000000 2.398857 4.540714 4.186437 4.202043 1.388232 1.359518 3.607719 4.662476 0.000000 4.592060 2.328829 2.352486 6.395652 1.414400 2.281688 1.424468 6.825838 2.231280 0.000000 4.138334 2.910422 3.701540 6.277113 2.276825 1.391463 2.560560 6.208327 2.203180 1.415323 0.000000 1.463926 6.004651 5.349497 2.718798 2.525287 2.556270 4.984608 3.598458 1.504681 3.676889 3.671252 0.000000 4.477844 4.420613 2.800807 5.336409 1.478102 3.702137 3.128796 6.644437 2.556447 2.603047 3.723130 3.049665 0.000000 5.240064 2.966610 4.552772 7.513428 3.745463 2.522017 3.259553 7.082464 3.633402 2.633570 1.495727 5.035100 5.153781 0.000000 1.416155 8.210196 7.750591 1.256148 4.908974 4.189480 7.299338 1.372597 3.695375 5.923698 5.550439 2.409121 5.398310 6.646800 0.000000 2.111940 6.387795 5.508043 2.655851 2.861021 3.283096 5.301112 3.925359 2.171260 4.103406 4.276909 1.108512 3.038120 5.664358 2.669066 0.000000 2.111941 6.387709 5.507738 2.656032 2.860745 3.283353 5.300844 3.925432 2.171262 4.103288 4.277043 1.108509 3.037579 5.664584 2.669176 1.780738 0.000000 4.008919 5.460960 3.897853 4.444338 2.107194 3.977979 4.183798 6.015623 2.652256 3.459035 4.349631 2.548286 1.100582 5.836722 4.695441 2.366632 2.366579 0.000000 5.201773 4.406590 2.591329 6.004289 2.129939 4.304839 3.149013 7.345059 3.269010 2.940847 4.157507 3.802762 1.100244 5.498090 6.103347 3.535838 3.957885 1.797957 0.000000 5.200716 4.407751 2.592903 6.003124 2.129975 4.304670 3.150040 7.343819 3.268584 2.941433 4.157805 3.801875 1.100259 5.498535 6.102165 3.957734 3.534132 1.797971 1.779115 0.000000 5.947651 2.775927 4.572536 8.182078 4.200700 3.259863 3.302922 7.796191 4.259610 2.988283 2.159045 5.677486 5.518171 1.104608 7.345656 6.394476 6.144134 6.276576 5.922123 5.651534 0.000000 5.949038 2.773522 4.570792 8.183157 4.200411 3.260713 3.301297 7.798000 4.260077 2.987460 2.159046 5.678213 5.517627 1.104584 7.347059 6.144699 6.394993 6.276132 5.650488 5.921836 1.762628 0.000000 5.015594 4.066937 5.577133 7.364884 4.363598 2.588468 4.303691 6.597632 3.901958 3.483514 2.125807 5.125626 5.831216 1.100889 6.367971 5.812510 5.813239 6.368837 6.250234 6.250836 1.802386 1.802480 0.000000 2.387601 8.733187 8.798854 3.244577 5.999217 4.483321 8.074755 1.017575 4.621018 6.650512 5.844825 3.845773 6.861689 6.538140 2.080078 4.310230 4.310263 6.375897 7.560645 7.559445 7.255533 7.257594 5.933520 0.000000 3.217793 10.023040 9.753928 2.623821 6.903611 5.828631 9.211559 1.015789 5.615316 7.803847 7.220005 4.449590 7.461086 8.094953 2.063814 4.663714 4.663813 6.746931 8.150443 8.149152 8.803303 8.805120 7.590018 1.769300 0.000000 C7H10N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:14,13,12,11,9,10,15,8,6,5,7,4,2,3,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:25OO1O1O1NN2NNC3C3C3CCCC3HHHHHHHHHH/rB:;;;;;s2s3;;s5s6;s5s7;s6s10;s1s9;s5;s11;s1s4s8;s12;s12;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3763449 0.2762590 0.2310791 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= 6105 NPrTT= 31720 LenC2= 5427 LenP2D= 18232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.51D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.178684606109 -791.185912124307 -0.007227518198 -788.688642220728 2.497269903579 -791.265544414078 -2.576902193349 -791.514613162903 -0.249068748826 -791.182456254906 0.332156907998 -791.543691969235 -0.361235714329 -791.518764144583 0.024927824652 -791.615959829837 -0.097195685254 -791.620069935087 -0.004110105250 -791.620588320601 -0.000518385514 -791.620604702361 -0.000016381760 -791.620565357789 0.000039344571 -791.620542741388 0.000022616401 -791.620568352571 -0.000025611183 -791.620569492518 -0.000001139947 -791.620569481982 0.000000010536 -791.620569544630 -0.000000062647 -791.620569562335 -0.000000017706 -791.620569563441 -0.000000001106 -791.620569563519 -0.000000000078 -791.620569563517 0.000000000002 -791.620569564 22 7.882863308133e+02 -3.835112565470e+03 1.264076353754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 4.55D+02 1.63D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 5.37D+02 7.36D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 1.48D+00 1.41D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 9.68D-04 3.84D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.07D-07 5.10D-05. 14 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 1.92D-11 7.75D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 4.60D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 376 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.582 -3.542 138.612 0.003 0.003 60.806 330.358 -14.980 330.273 0.009 0.011 94.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.100S 2017-07-30T18:56:17.000+02:00 -18.81746 -18.79430 -18.79382 -18.76072 -14.21461 -14.10044 -14.04085 -14.01445 -10.06367 -10.00138 -10.00060 -9.99344 -9.96892 -9.96338 -9.90140 -1.10474 -1.02592 -0.97821 -0.94642 -0.94320 -0.85478 -0.84983 -0.77562 -0.71338 -0.69397 -0.67255 -0.61373 -0.57683 -0.54604 -0.53353 -0.51904 -0.49262 -0.48312 -0.48243 -0.46025 -0.45195 -0.43920 -0.43202 -0.42577 -0.40379 -0.39552 -0.39179 -0.38544 -0.37549 -0.35280 -0.34979 -0.32901 -0.26890 -0.26755 -0.26251 -0.25844 -0.25106 -0.24651 -0.24002 -0.23358 -0.23098 -0.13186 -0.03896 -0.01995 0.00218 0.01116 0.05409 0.05515 0.06649 0.07512 0.08840 0.09509 0.09730 0.12271 0.12416 0.13287 0.13858 0.14630 0.15232 0.16991 0.17882 0.18336 0.18574 0.19483 0.21385 0.22211 0.23555 0.24240 0.25363 0.25642 0.26128 0.26635 0.27637 0.28791 0.29199 0.30831 0.32311 0.32741 0.33518 0.35220 0.36731 0.37721 0.37988 0.39687 0.41428 0.43452 0.44476 0.44546 0.48238 0.48582 0.49091 0.49916 0.52363 0.53268 0.54941 0.55013 0.58740 0.59260 0.61409 0.63803 0.64560 0.67163 0.68403 0.70653 0.71103 0.74697 0.75669 0.77857 0.79144 0.79740 0.83155 0.83489 0.85364 0.86975 0.87957 0.88845 0.90881 0.93047 0.95150 0.99448 1.01544 1.01682 1.04634 1.07388 1.07470 1.10178 1.12065 1.12354 1.17345 1.20704 1.27804 1.33119 1.35840 1.37758 1.40971 1.48354 1.57793 1.62786 1.71670 1.73908 22.34114 22.37276 22.42246 22.52206 22.57820 22.60519 22.65411 31.33633 31.42651 31.44831 31.53784 41.45911 41.49404 41.51235 41.55333 1-A. Mulliken charges: 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.265874 -0.210977 -0.234937 -0.278891 -0.179665 -0.059969 0.036898 -0.612445 0.156679 0.204649 0.152769 -0.335531 -0.628838 -0.760660 0.290618 0.254799 0.254791 0.235983 0.271322 0.271260 0.248466 0.248518 0.245658 0.349331 0.346044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N N C C C C C C C -0.265874 -0.210977 -0.234937 -0.278891 -0.179665 -0.059969 0.036898 0.082930 0.156679 0.204649 0.152769 0.174059 0.149727 -0.018018 0.290618 0.00000 -1.68410923e+00 2.74690148e-01 4.89710208e-04 1.74582074e+02 -3.54235949e+00 1.38612031e+02 2.92482364e-03 3.34527583e-03 6.08063531e+01 -11.4161 -8.5835 -5.4183 -4.3952 0.0006 0.0006 0.0008 17.9212 55.4125 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.4734 17.8687 55.4005 74.1869 95.0791 126.1234 132.8332 143.8783 169.1625 194.5200 205.5280 245.7972 251.4050 307.1118 324.8938 376.9097 436.9417 472.7041 510.5569 537.5294 571.1016 599.6141 614.7320 615.8114 663.8094 693.2226 701.2351 701.9782 747.9982 846.8935 876.9452 973.8729 991.1194 1040.8228 1051.6481 1063.2492 1068.1735 1113.0745 1121.6655 1143.3482 1213.8552 1259.8185 1290.3155 1300.4331 1329.4734 1342.4098 1369.7922 1403.0805 1414.4098 1452.0250 1452.9082 1460.5897 1463.1351 1470.5555 1477.3876 1500.0937 1527.2391 1590.1810 1694.4614 2969.0561 2996.9594 3015.2317 3025.6599 3072.7953 3121.9329 3125.4556 3132.4369 3556.8051 3714.8488 7.8931 5.0133 6.4292 5.8907 4.3042 1.0759 1.3613 2.2399 2.5352 6.3235 8.6650 5.2552 4.0841 3.1588 4.2633 6.0602 6.4788 3.6250 1.0939 1.1293 5.1750 5.4580 6.1397 5.0260 5.6530 4.6492 11.4099 8.7582 11.5435 5.2814 4.3914 2.2953 1.7598 1.5152 6.0566 2.1231 2.6015 2.9298 1.3217 4.4718 1.0640 5.5187 4.2491 3.0741 10.0866 3.9677 3.2979 1.2363 2.2123 1.0449 1.9113 1.1214 1.0399 1.0923 1.3683 2.0583 9.0533 1.2048 7.8273 1.0566 1.0375 1.1034 1.0331 1.0959 1.1003 1.1023 1.1027 1.0449 1.1058 0.0003 0.0009 0.0116 0.0191 0.0229 0.0101 0.0142 0.0273 0.0427 0.1410 0.2157 0.1871 0.1521 0.1755 0.2651 0.5072 0.7288 0.4772 0.1680 0.1923 0.9945 1.1562 1.3670 1.1230 1.4676 1.3164 3.3057 2.5428 3.8053 2.2318 1.9897 1.2826 1.0185 0.9671 3.9466 1.4141 1.7489 2.1386 0.9798 3.4442 0.9237 5.1606 4.1681 3.0629 10.5040 4.2127 3.6458 1.4339 2.6076 1.2980 2.3772 1.4095 1.3117 1.3917 1.7596 2.7289 12.4415 1.7950 13.2412 5.4877 5.4902 5.9103 5.5721 6.0969 6.3184 6.3444 6.3746 7.7883 8.9911 4.0066 0.3004 1.0323 3.3450 8.6421 0.1432 0.2620 8.2350 8.0382 5.8040 12.4583 3.4768 1.5126 3.9401 0.1266 0.2917 3.6825 2.0889 143.9747 187.3762 4.0898 1.4232 4.3702 1.7281 0.0412 0.1272 38.7132 2.1260 18.2476 41.6924 12.1038 32.6477 0.0643 4.9174 115.8274 28.0665 47.0496 10.7723 0.7390 132.9164 0.1709 215.3752 101.6172 321.2152 260.1791 151.1007 39.0509 20.6592 75.1685 14.6674 60.2548 0.6500 14.2334 11.3797 17.8308 15.9693 72.9399 109.4692 360.0559 20.5677 5.1940 12.7956 18.0317 7.8912 11.6182 6.3786 10.2111 77.6470 62.0254 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.32 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.51 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 0.00 0.04 0.09 -0.12 0.00 -0.09 0.12 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.14 0.04 -0.02 -0.14 -0.02 -0.04 0.17 0.02 0.04 0.17 0.00 0.00 0.18 0.00 0.00 -0.58 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 0.27 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.27 0.00 0.00 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