Gaussian 09 GINC-KIMIK2024 CBGUSER 000228068 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.07459999999992 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26407.inp" -scrdir="/scratch/" chk=000228068.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228068 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 11 25 6 7 6 7 8 8 9 12 10 14 15 11 16 17 13 18 19 20 21 22 23 24 1.4461 0.9739 1.2123 1.2119 1.21 1.2127 1.5694 1.561 1.5347 1.5164 1.5302 1.113 1.1198 1.5382 1.1109 1.1069 1.5237 1.1142 1.1035 1.1048 1.1003 1.0969 1.0983 1.096 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 A42 A43 11 2 2 4 3 3 5 6 6 6 7 7 9 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 10 10 13 8 8 8 19 19 20 11 11 11 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 4 8 8 5 8 8 7 9 12 9 12 12 10 14 15 14 15 15 11 16 17 16 17 17 10 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.2066 127.0706 116.0621 116.8337 126.7267 116.6705 116.5429 108.4156 109.1349 106.9326 107.5097 109.9266 114.7746 113.5766 110.0314 109.0051 110.6275 108.6675 104.5154 110.3112 110.3353 111.4618 108.5652 109.8259 106.2246 103.6638 110.4891 106.9586 112.4752 111.6878 111.1725 112.5535 111.3968 111.8096 106.1843 107.7562 106.7918 111.8407 111.5271 111.9041 107.1927 106.9279 107.1544 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 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 25 25 25 2 2 2 4 4 4 3 3 3 5 5 5 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 1 1 1 10 10 10 18 18 18 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 13 18 7 9 12 7 9 12 6 9 12 6 9 12 10 14 15 10 14 15 10 14 15 19 20 21 19 20 21 19 20 21 11 16 17 11 16 17 11 16 17 1 13 18 1 13 18 1 13 18 22 23 24 22 23 24 22 23 24 -166.8331 -46.1142 75.02 -63.4337 179.7472 55.0466 118.5237 1.7046 -122.996 143.2433 -98.8965 26.678 -39.38 78.4801 -155.9453 179.6564 55.0292 -59.0334 62.2636 -62.3637 -176.4263 -60.366 175.0067 60.9441 -47.5017 -166.6375 73.9563 69.99 -49.1458 -168.5521 -168.6925 72.1717 -47.2346 170.8623 50.9129 -66.8542 -64.8322 175.2184 57.4513 49.3635 -70.5859 171.6471 -65.2079 175.4247 49.6094 55.8035 -63.5638 170.6208 171.5507 52.1834 -73.6319 -173.5194 -53.4917 66.5307 -58.2108 61.8169 -178.1607 67.8833 -172.089 -52.0666 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|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-06 137 150 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= 5253 NPrTT= 26874 LenC2= 4885 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.00D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00187 0.00270 0.00324 0.00336 0.00369 0.00439 0.00808 0.03458 0.03971 0.04044 0.04398 0.04797 0.04863 0.04926 0.05410 0.05603 0.05609 0.05720 0.05876 0.06375 0.06614 0.07610 0.07922 0.08184 0.08465 0.11934 0.12365 0.15384 0.15709 0.15979 0.15998 0.16003 0.16020 0.16050 0.16295 0.16762 0.17162 0.19808 0.22142 0.22334 0.24133 0.24899 0.25579 0.25856 0.26773 0.27330 0.28858 0.29615 0.30089 0.30645 0.31247 0.31710 0.32241 0.32336 0.32685 0.33214 0.33280 0.33308 0.33674 0.33880 0.34091 0.34166 0.39660 0.52424 0.67354 0.95128 0.99006 1.00016 RFO step: Lambda=-8.26832618D-08. 1 2 3 0.00162619 0.00000168 0.00000000 0.00000125 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A42 A43 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.79992 1.87081 2.42438 2.41685 2.41448 2.42456 2.99210 2.98011 2.89683 2.88302 2.92135 2.08756 2.08499 2.90774 2.09045 2.09092 2.90459 2.10412 2.08037 2.07912 2.08525 2.08919 2.08768 2.09112 1.90780 2.19704 2.02186 2.06385 2.19602 2.05997 2.02580 1.79841 1.92109 1.87802 1.88469 1.92691 2.03963 1.98528 1.89350 1.89042 1.91937 1.89573 1.87638 1.92929 1.93788 1.93593 1.87692 1.89830 1.88371 1.83033 1.94215 1.90686 1.96610 1.90474 1.91153 1.93375 1.92141 1.90386 1.89461 1.91093 1.89893 1.93621 1.92749 1.94045 1.89401 1.87607 1.88779 -3.12648 -0.99593 1.11694 -1.00959 -3.01610 1.02678 2.16180 0.15529 -2.08502 2.24678 -2.00383 0.24544 -0.94814 1.08443 -2.94947 2.99703 0.85510 -1.17667 1.04595 -1.09598 -3.12775 -1.13782 3.00343 0.97166 -0.92617 -3.02207 1.17865 1.02428 -1.07162 3.12910 -3.09652 1.09077 -0.99170 3.01325 0.93166 -1.16281 -1.14227 3.05933 0.96486 0.90674 -1.17485 3.01387 -1.06955 3.09876 0.97167 1.04852 -1.06635 3.08975 3.08423 0.96936 -1.15773 -3.11462 -1.01388 1.08182 -1.06480 1.03594 3.13165 1.05844 -3.12400 -1.02830 0.00001 -0.00001 -0.00005 0.00015 -0.00003 -0.00011 -0.00001 -0.00005 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00012 0.00004 -0.00005 0.00005 -0.00008 0.00013 -0.00006 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00012 0.00006 -0.00003 -0.00013 0.00016 0.00009 -0.00002 0.00009 -0.00019 0.00010 -0.00005 0.00004 -0.00002 -0.00005 0.00010 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00008 0.00000 -0.00011 0.00003 -0.00004 -0.00011 0.00001 0.00004 0.00006 -0.00002 -0.00007 -0.00002 0.00016 -0.00007 0.00001 0.00000 -0.00003 0.00004 -0.00006 0.00000 0.00005 0.00152 0.00153 0.00150 -0.00102 -0.00084 -0.00083 -0.00116 -0.00099 -0.00098 0.00107 0.00101 0.00088 0.00098 0.00093 0.00080 -0.00045 -0.00060 -0.00051 -0.00045 -0.00060 -0.00051 -0.00038 -0.00053 -0.00044 0.00049 0.00035 0.00039 0.00069 0.00055 0.00059 0.00048 0.00034 0.00038 -0.00079 -0.00092 -0.00080 -0.00071 -0.00084 -0.00072 -0.00073 -0.00085 -0.00073 0.00041 0.00043 0.00032 0.00050 0.00053 0.00041 0.00041 0.00044 0.00032 0.00054 0.00045 0.00052 0.00056 0.00047 0.00053 0.00067 0.00058 0.00064 0.00004 -0.00001 -0.00005 0.00011 -0.00004 -0.00009 -0.00007 -0.00027 0.00011 0.00000 0.00001 -0.00002 -0.00002 -0.00008 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00014 0.00006 0.00007 0.00003 0.00001 -0.00002 0.00007 0.00016 -0.00002 0.00002 0.00000 -0.00019 -0.00011 0.00003 0.00001 -0.00002 -0.00002 0.00012 0.00006 0.00011 -0.00017 0.00008 -0.00005 -0.00004 0.00003 0.00002 -0.00004 -0.00002 -0.00005 0.00006 0.00010 0.00011 -0.00002 -0.00003 -0.00007 -0.00010 0.00007 -0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00113 0.00113 0.00119 0.00131 0.00118 0.00133 0.00175 0.00163 0.00177 -0.00029 -0.00007 -0.00030 0.00003 0.00025 0.00001 -0.00074 -0.00067 -0.00083 -0.00091 -0.00084 -0.00100 -0.00078 -0.00070 -0.00087 -0.00168 -0.00179 -0.00172 -0.00161 -0.00172 -0.00165 -0.00174 -0.00184 -0.00177 -0.00077 -0.00097 -0.00089 -0.00082 -0.00103 -0.00095 -0.00070 -0.00091 -0.00083 0.00002 -0.00001 -0.00004 0.00024 0.00021 0.00019 0.00021 0.00018 0.00016 0.00010 0.00010 0.00011 0.00014 0.00014 0.00015 0.00010 0.00010 0.00011 0.00006 -0.00002 -0.00010 0.00024 0.00000 -0.00014 -0.00002 -0.00035 0.00024 -0.00005 0.00000 -0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00006 0.00013 0.00000 -0.00012 0.00013 0.00016 0.00014 0.00007 -0.00017 0.00009 -0.00024 -0.00007 0.00001 -0.00003 0.00008 -0.00006 0.00007 0.00006 0.00015 -0.00017 0.00016 -0.00004 -0.00015 0.00006 -0.00003 -0.00015 -0.00001 -0.00001 0.00012 0.00008 0.00004 -0.00004 0.00013 -0.00014 -0.00009 0.00007 -0.00006 0.00005 -0.00007 -0.00005 0.00006 0.00265 0.00266 0.00269 0.00029 0.00034 0.00050 0.00059 0.00064 0.00080 0.00078 0.00094 0.00058 0.00101 0.00118 0.00081 -0.00119 -0.00126 -0.00134 -0.00136 -0.00143 -0.00151 -0.00116 -0.00123 -0.00131 -0.00119 -0.00144 -0.00133 -0.00092 -0.00117 -0.00106 -0.00126 -0.00151 -0.00140 -0.00156 -0.00189 -0.00169 -0.00153 -0.00186 -0.00166 -0.00143 -0.00176 -0.00156 0.00042 0.00042 0.00028 0.00074 0.00074 0.00060 0.00063 0.00062 0.00048 0.00065 0.00056 0.00063 0.00070 0.00061 0.00068 0.00076 0.00068 0.00075 2.79998 1.87079 2.42427 2.41709 2.41448 2.42442 2.99208 2.97976 2.89707 2.88297 2.92136 2.08753 2.08501 2.90768 2.09046 2.09095 2.90457 2.10410 2.08036 2.07910 2.08526 2.08918 2.08768 2.09111 1.90779 2.19696 2.02180 2.06398 2.19602 2.05985 2.02594 1.79857 1.92122 1.87809 1.88452 1.92700 2.03939 1.98521 1.89351 1.89039 1.91945 1.89567 1.87645 1.92934 1.93802 1.93576 1.87708 1.89825 1.88356 1.83039 1.94213 1.90671 1.96609 1.90473 1.91165 1.93384 1.92145 1.90382 1.89474 1.91079 1.89884 1.93627 1.92744 1.94050 1.89394 1.87602 1.88785 -3.12383 -0.99327 1.11963 -1.00930 -3.01576 1.02727 2.16239 0.15593 -2.08422 2.24756 -2.00289 0.24602 -0.94713 1.08561 -2.94866 2.99584 0.85384 -1.17800 1.04459 -1.09741 -3.12926 -1.13899 3.00220 0.97036 -0.92736 -3.02351 1.17732 1.02336 -1.07279 3.12804 -3.09778 1.08926 -0.99310 3.01169 0.92977 -1.16450 -1.14381 3.05746 0.96319 0.90531 -1.17661 3.01231 -1.06913 3.09919 0.97196 1.04926 -1.06561 3.09034 3.08485 0.96998 -1.15725 -3.11398 -1.01332 1.08246 -1.06410 1.03655 3.13233 1.05921 -3.12333 -1.02755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000021 0.008620 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884002e-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 1 1 2 3 4 5 6 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 11 25 6 7 6 7 8 8 9 12 10 14 15 11 16 17 13 18 19 20 21 22 23 24 1.4817 0.99 1.2829 1.2789 1.2777 1.283 1.5834 1.577 1.5329 1.5256 1.5459 1.1047 1.1033 1.5387 1.1062 1.1065 1.537 1.1135 1.1009 1.1002 1.1035 1.1056 1.1048 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 2 2 4 3 3 5 6 6 6 7 7 9 8 8 8 10 10 14 9 9 9 11 11 16 1 1 1 10 10 13 8 8 8 19 19 20 11 11 11 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 25 4 8 8 5 8 8 7 9 12 9 12 12 10 14 15 14 15 15 11 16 17 16 17 17 10 13 18 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.3089 125.881 115.8442 118.2499 125.8229 118.0276 116.0699 103.0411 110.0701 107.6026 107.9848 110.404 116.862 113.7483 108.4894 108.3133 109.9718 108.6175 107.5084 110.5399 111.0321 110.9204 107.5398 108.7644 107.9286 104.8703 111.2773 109.2549 112.6492 109.1334 109.5226 110.796 110.0887 109.0832 108.5532 109.4881 108.8008 110.9365 110.4373 111.1797 108.5191 107.491 108.1624 -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 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 25 2 2 2 4 4 4 3 3 3 5 5 5 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 9 9 9 8 8 8 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 1 1 1 10 10 10 18 18 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 13 18 7 9 12 7 9 12 6 9 12 6 9 12 10 14 15 10 14 15 10 14 15 19 20 21 19 20 21 19 20 21 11 16 17 11 16 17 11 16 17 1 13 18 1 13 18 1 13 18 22 23 24 22 23 24 22 23 -179.1341 -57.0623 63.9957 -57.8452 -172.8096 58.8301 123.8621 8.8977 -119.4626 128.7308 -114.8112 14.0629 -54.3245 62.1335 -168.9925 171.7173 48.9936 -67.4181 59.9286 -62.7951 -179.2068 -65.1924 172.0839 55.6722 -53.0658 -173.1521 67.5314 58.6868 -61.3995 179.284 -177.4174 62.4963 -56.8201 172.6463 53.3803 -66.624 -65.4475 175.2865 55.2822 51.9523 -67.3137 172.682 -61.2808 177.5461 55.6728 60.0759 -61.0972 177.0295 176.7133 55.5401 -66.3331 -178.4547 -58.0911 61.9839 -61.0085 59.355 179.4301 60.6442 -178.9922 -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|-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 0 180.07459999999992 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214349 0.000000 5.470151 3.810925 0.000000 4.927512 2.168465 4.533016 0.000000 5.788711 3.129041 2.167232 3.421993 0.000000 5.114170 1.212264 3.568963 1.210036 2.765893 0.000000 5.141192 2.944727 1.211858 3.419379 1.212698 2.539200 0.000000 4.172132 2.367313 2.367206 2.375183 2.366292 1.569362 1.561028 0.000000 2.855809 3.637569 3.223803 2.644916 3.043403 2.529230 2.496702 1.534656 0.000000 2.346963 4.911578 3.220672 4.173167 3.733616 3.924976 3.014148 2.564221 1.530200 0.000000 1.446067 6.143736 4.723169 4.970003 4.996695 5.039518 4.459756 3.903557 2.518301 1.538248 0.000000 4.434286 2.819620 2.705557 3.393494 3.591280 2.479657 2.519908 1.516433 2.570052 3.113434 4.455050 0.000000 2.440361 7.439395 5.377108 6.442582 5.987365 6.400559 5.404716 5.106559 3.886210 2.545583 1.523725 5.471452 0.000000 3.366762 3.873827 3.672928 2.528052 2.831582 2.724160 2.748908 2.182714 1.113047 2.186417 2.814489 3.516741 4.196285 0.000000 2.409455 3.882610 4.197867 2.551377 4.022744 2.744100 3.477895 2.174517 1.119840 2.166220 2.661225 2.833015 4.126816 1.765709 0.000000 2.531555 5.064033 3.226453 4.649830 4.282054 4.222491 3.314066 2.759922 2.181072 1.110896 2.165278 2.718812 2.809632 3.108272 2.578787 0.000000 3.322607 5.191862 2.746733 4.681603 3.339264 4.310134 2.734299 2.897948 2.192330 1.106938 2.178655 3.576577 2.738569 2.531425 3.100058 1.773856 0.000000 2.067011 6.282739 5.161033 4.839830 4.973772 5.116526 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0.03196 -0.23602 0.00518 0.17996 0.82783 -0.39626 0.40902 0.41969 -0.01133 0.00400 -0.14779 -0.03873 0.09706 0.27184 0.21137 0.41847 0.10756 -0.18852 0.00136 0.05902 0.32551 0.06903 0.32743 -0.21614 -0.19744 0.22114 -0.01616 -0.08819 0.09887 0.32704 -0.12562 0.04646 0.45522 -0.04731 -0.26999 -0.27261 0.17526 0.08052 0.15738 0.20605 -0.06223 0.07332 0.00985 -0.01627 0.03160 -0.15938 0.12777 0.16504 -0.02247 0.06762 -0.04350 -0.10294 -0.13206 0.03797 0.14515 -0.16821 -0.49015 0.32658 0.22061 -1.66247 1.02896 -0.44029 -0.50950 -0.01167 -0.04695 0.01213 0.15365 -0.12117 -0.35845 -0.16046 -0.00329 0.12011 -0.02425 0.25600 0.08243 -0.06364 -0.06873 0.46297 -0.23245 0.09521 -0.03098 0.02870 0.00595 0.01660 -0.03360 -0.00538 0.02758 -0.00497 0.01251 -0.03781 -0.00125 -0.00441 0.00998 -0.00191 -0.03843 -0.00178 0.00298 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85956 0.93973 0.90639 1.10373 1.10368 1.25659 0.33259 0.34376 0.47986 1.13261 0.85888 0.98496 0.90911 0.98444 1.25007 1.11163 0.19329 0.39215 0.34391 1.13261 0.85889 0.98408 0.91394 1.06412 1.11553 1.16727 0.34333 0.26765 0.31380 1.13261 0.85890 0.98604 0.90927 1.32547 1.02540 0.99647 0.38490 0.25071 0.27259 1.13262 0.85888 0.98549 0.90978 1.02012 1.37676 0.94699 0.31374 0.42764 0.18644 1.15954 0.83054 0.90502 0.53905 0.99509 0.99547 0.97749 0.10851 0.18000 0.20279 1.15955 0.83058 0.90872 0.53332 0.97605 1.01926 0.97317 0.26012 0.15227 0.07789 1.17457 0.81360 0.75715 0.51932 0.84956 0.71985 0.91428 0.00475 -0.00065 -0.00508 1.17423 0.81418 0.72067 0.65857 0.83110 0.92734 0.92488 0.00577 0.17817 0.19734 1.17426 0.81416 0.72386 0.63456 0.85467 0.89837 0.92278 0.03856 0.16052 0.18645 1.17445 0.81413 0.74612 0.53051 0.89975 0.75967 0.88360 0.06109 0.03672 0.12521 1.17414 0.81433 0.72182 0.71793 0.96093 0.95479 0.83631 0.24428 0.22151 0.11071 1.17421 0.81429 0.72661 0.68555 0.89246 0.90972 0.93118 0.17412 0.20452 0.23358 0.50596 0.24262 0.49687 0.22402 0.50981 0.26121 0.51271 0.26561 0.51641 0.28400 0.50422 0.22750 0.50175 0.24025 0.50584 0.24740 0.51114 0.25873 0.50977 0.25473 0.51443 0.26671 0.49506 0.15558 -5.5653 -0.2147 -1.5191 5.7729 -72.4588 -86.1142 -76.7213 1.3230 -5.9932 1.2368 5.9726 -7.6827 1.7101 1.3230 -5.9932 1.2368 -60.8736 -15.6132 2.5226 -6.9886 -7.1495 4.7379 11.1979 -4.1750 -0.5560 2.3981 -2169.6101 -752.3755 -367.2336 160.1105 -15.7885 39.1900 28.0716 -18.2555 -1.3987 -501.9358 -465.6961 -190.1405 -2.9518 -14.0597 3.5541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402839 0.000000 5.775003 3.586541 0.000000 5.042028 2.280316 4.619780 0.000000 5.636029 3.190655 2.280930 3.502976 0.000000 5.208104 1.282924 3.501504 1.277689 2.806199 0.000000 5.182239 2.836835 1.278945 3.467818 1.283023 2.474033 0.000000 4.210555 2.433907 2.453187 2.460603 2.431354 1.583352 1.577008 0.000000 2.865718 3.718446 3.436747 2.739432 2.952479 2.553970 2.515888 1.532936 0.000000 2.394389 4.985665 3.502614 4.281688 3.545795 3.957626 3.017868 2.578462 1.545914 0.000000 1.481656 6.243230 5.013458 5.081387 4.761024 5.086629 4.461819 3.919456 2.535090 1.538712 0.000000 4.569455 2.913842 2.744218 3.465719 3.708327 2.509097 2.547958 1.525628 2.605931 3.214300 4.559138 0.000000 2.492114 7.533738 5.694902 6.567216 5.745038 6.453702 5.418645 5.134875 3.918671 2.559619 1.537042 5.592839 0.000000 3.351761 3.864634 3.867543 2.553085 2.665917 2.674549 2.743795 2.155063 1.104689 2.185585 2.824491 3.520351 4.230995 0.000000 2.417389 4.042241 4.351176 2.698915 3.960377 2.825479 3.476989 2.151766 1.103328 2.167080 2.693756 2.818013 4.158527 1.780739 0.000000 2.594084 5.211980 3.495781 4.801954 4.171282 4.311809 3.340599 2.803834 2.200242 1.106219 2.148792 2.870891 2.783819 3.108759 2.567950 0.000000 3.364372 5.177722 3.070463 4.740297 3.077678 4.284236 2.724894 2.903676 2.199013 1.106467 2.165003 3.682244 2.758773 2.509669 3.092582 1.789291 0.000000 2.126771 6.341747 5.390541 4.944373 4.649496 5.140711 4.648974 4.209290 2.732759 2.174977 1.113451 5.141661 2.178557 2.565384 2.952692 3.072410 2.534785 0.000000 5.668792 2.565414 2.759850 3.819065 3.931544 2.684731 2.783036 2.175340 3.542436 4.208126 5.613933 1.100885 6.613045 4.320113 3.809752 3.871450 4.516130 6.152290 0.000000 4.409588 3.902695 2.607215 4.410334 4.035488 3.481043 2.794454 2.165892 2.893582 2.930108 4.288544 1.100221 5.061527 3.899716 3.206083 2.281796 3.320319 5.040276 1.786957 0.000000 4.311645 3.316256 3.836274 3.430763 4.553025 2.785053 3.505667 2.155452 2.836930 3.565363 4.657400 1.103465 5.772822 3.789314 2.600712 3.177096 4.284902 5.266658 1.800033 1.791828 0.000000 3.452866 7.686249 5.489257 6.882879 5.490017 6.678959 5.297051 5.338434 4.243060 2.834629 2.190698 5.919838 1.105551 4.414836 4.726475 3.182193 2.579289 2.532652 6.859249 5.354087 6.283851 0.000000 2.742416 7.711722 5.693085 6.953108 6.157302 6.706850 5.615113 5.278286 4.252261 2.813632 2.183768 5.432535 1.104755 4.800914 4.425106 2.583382 3.100083 3.100320 6.429666 4.740432 5.580862 1.794041 0.000000 2.784913 8.419439 6.772767 7.242264 6.663357 7.278637 6.423582 6.057787 4.725762 3.522682 2.194542 6.546494 1.106572 4.926539 4.812347 3.788772 3.782492 2.525681 7.596768 6.065187 6.617543 1.783851 1.790842 0.000000 0.989991 7.305811 6.722742 5.789981 6.478626 6.082843 6.112630 5.165716 3.768218 3.274201 2.036033 5.547749 2.659084 4.098830 3.276382 3.502589 4.143364 2.419193 6.646120 5.381258 5.233893 3.681869 2.991648 2.535625 0.000000 1.2141139 0.4603032 0.4007437 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= 153 153 153 153 153 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 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 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= 5253 NPrTT= 26874 LenC2= 4873 LenP2D= 16661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.88D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 153 153 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -719.844321986706 -719.894514011753 -0.050192025047 -719.976253564870 -0.081739553117 -717.344852259147 2.631401305723 -720.322732872376 -2.977880613229 -719.950761427031 0.371971445345 -720.346719093424 -0.395957666392 -720.385827627196 -0.039108533773 -720.393716073685 -0.007888446489 -720.398216528914 -0.004500455229 -720.398393273004 -0.000176744090 -720.398400751811 -0.000007478807 -720.398402747178 -0.000001995367 -720.398508269250 -0.000105522072 -720.398508179661 0.000000089589 -720.398508263901 -0.000000084240 -720.398508390540 -0.000000126638 -720.398508416375 -0.000000025835 -720.398508418038 -0.000000001663 -720.398508418108 -0.000000000070 -720.398508418159 -0.000000000051 -720.398508418161 -0.000000000002 -720.398508418 22 7.184128308635e+02 -3.465263863251e+03 1.138070742359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18954207e+00 -8.44540265e-02 -5.97677410e-01 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 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.009831756 -0.016231036 -0.014488013 0.091502499 0.017034846 -0.033369945 -0.019503624 0.074504086 -0.059409913 -0.027265913 -0.073143123 0.059531779 0.034770568 0.003617308 0.091694283 -0.051520844 0.052560158 -0.017177065 -0.006586893 -0.069499997 -0.025394870 -0.017069143 -0.009328352 -0.010946009 -0.000786737 -0.012833968 0.006206061 -0.001483706 0.007899304 0.000645978 0.002524285 0.006151315 0.000965658 -0.000264592 0.005069321 -0.016702958 -0.002675406 0.006155549 0.001631316 0.001673581 0.003030768 -0.004027716 0.003029965 0.009565737 -0.000852763 -0.003551896 -0.001962476 0.003493429 -0.000533820 -0.000638716 0.002100392 0.002231116 0.007802377 0.001280850 0.000998548 -0.000090729 0.003903654 0.000391188 -0.001042017 0.003839364 -0.000976003 -0.003462811 0.003409089 0.001169126 0.004485081 0.003617988 0.002290284 -0.000698950 -0.005152431 -0.005739515 -0.003767978 0.003217942 -0.012454825 -0.005175696 0.001983898 0.091694283 0.026348343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.427806171243 -720.427830616814 -0.000024445571 -720.427830115578 0.000000501236 -720.427830596255 -0.000000480676 -720.427830809512 -0.000000213258 -720.427830819223 -0.000000009710 -720.427830821385 -0.000000002162 -720.427830822045 -0.000000000660 -720.427830822093 -0.000000000049 -720.427830822087 0.000000000006 -720.427830822 10 7.173736534876e+02 -3.434721868095e+03 1.123637273451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.831227 -18.830001 -18.828302 -18.827048 -18.773720 -14.229636 -14.229064 -10.038428 -9.972214 -9.930579 -9.928129 -9.922420 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0.916948 0.992074 1.000471 1.016298 1.033576 1.049098 1.053888 1.084335 1.102466 1.115696 1.152336 1.192022 1.207509 1.222470 1.288453 1.305604 1.321426 1.477493 1.566554 1.624299 1.642287 1.706374 1.774642 22.423906 22.516441 22.600365 22.607131 22.623427 22.655908 31.240836 31.274511 41.417922 41.448462 41.475255 41.513286 41.552548 29.116327 29.116256 29.116350 29.116336 29.118941 22.047544 22.047294 15.957891 15.961225 15.955645 15.954782 15.956533 15.956056 2.476404 2.574456 2.836543 2.835502 2.513737 1.680422 1.550337 1.478216 1.671330 2.428606 1.598309 1.608921 2.554752 2.185515 1.632553 1.410224 1.889568 2.275297 2.402890 1.845213 1.337984 1.301762 1.321109 1.243676 1.205087 1.165661 1.248788 1.288150 1.467484 1.248386 2.455827 2.307117 2.172253 2.309941 2.372401 2.567453 2.589112 2.214665 2.831099 2.827617 2.827648 3.074428 1.553290 1.270328 1.392078 1.288055 1.454842 1.644480 2.174967 1.530466 2.004227 1.387434 1.892833 1.738661 1.610846 1.642061 1.157384 1.586909 1.531622 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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 -18.83123 -18.83000 -18.82830 -18.82705 -18.77372 -14.22964 -14.22906 -10.03843 -9.97221 -9.93058 -9.92813 -9.92242 -9.90541 -1.14383 -1.13217 -0.98682 -0.98577 -0.94038 -0.82013 -0.73719 -0.68213 -0.66837 -0.64793 -0.60904 -0.54767 -0.52690 -0.51475 -0.50086 -0.48385 -0.47771 -0.46522 -0.46051 -0.45552 -0.41541 -0.40779 -0.39903 -0.39323 -0.38754 -0.36833 -0.35105 -0.33836 -0.33166 -0.32698 -0.29607 -0.29328 -0.29163 -0.28070 -0.27129 -0.26445 -0.26259 -0.23530 -0.15190 -0.14827 0.00962 0.01668 0.02846 0.06999 0.07044 0.08726 0.09532 0.10737 0.11158 0.11480 0.12416 0.13755 0.13838 0.14829 0.15188 0.15779 0.16865 0.17656 0.18663 0.19024 0.21094 0.21413 0.22782 0.23583 0.25130 0.25791 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85949 0.94333 0.92419 1.12422 1.07246 1.23745 0.35838 0.33559 0.48062 1.13278 0.85877 0.99463 0.93297 0.94772 1.22731 1.10528 0.21064 0.39909 0.36947 1.13278 0.85878 0.99462 0.93371 1.03392 1.08477 1.16335 0.35994 0.28396 0.32685 1.13278 0.85878 0.99600 0.93055 1.33711 0.96048 0.98443 0.41340 0.24711 0.30039 1.13278 0.85877 0.99426 0.93413 1.03432 1.36230 0.88397 0.35485 0.44573 0.18235 1.15974 0.83047 0.90357 0.61767 0.96913 0.96385 0.95275 0.10739 0.16478 0.23198 1.15975 0.83051 0.90676 0.60853 0.95261 0.98975 0.94475 0.29888 0.15264 0.04617 1.17466 0.81357 0.76026 0.52353 0.84181 0.70081 0.90725 0.00147 0.00327 -0.00744 1.17423 0.81417 0.72336 0.65369 0.82629 0.92625 0.93561 0.01120 0.17560 0.18435 1.17427 0.81417 0.72418 0.63482 0.85138 0.89361 0.92593 0.03896 0.15511 0.19157 1.17449 0.81412 0.74379 0.54285 0.89292 0.74648 0.88609 0.06095 0.03478 0.13093 1.17417 0.81432 0.72544 0.71045 0.96430 0.95113 0.82736 0.22263 0.20623 0.10474 1.17424 0.81430 0.72581 0.68892 0.88602 0.90000 0.92865 0.17107 0.19159 0.23243 0.50742 0.24048 0.50316 0.21432 0.51145 0.26947 0.51189 0.26338 0.51626 0.28776 0.50395 0.22722 0.50457 0.24640 0.50442 0.25864 0.50775 0.26985 0.50752 0.26062 0.51006 0.27634 0.48865 0.16364 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 O N N C C C C C C H H H H H H H H H H H H -0.468090 -0.178657 -0.172686 -0.161037 -0.183460 0.098662 0.109648 0.280803 -0.424747 -0.403997 -0.027396 -0.700756 -0.713051 0.252093 0.282529 0.219074 0.224724 0.195986 0.268827 0.249027 0.236938 0.222395 0.231859 0.213600 0.347710 0.00000 -2.25038567e+00 -1.95019476e-01 -5.96753701e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7199 -0.4957 -1.5168 5.9383 -73.9012 -85.9822 -77.0964 0.4310 -7.5240 0.8805 5.0921 -6.9890 1.8968 0.4310 -7.5240 0.8805 -58.5477 -17.0901 2.4422 -10.3256 -9.5686 12.0499 12.4285 -5.0357 0.4518 7.2903 -2257.4637 -754.9692 -390.1507 156.4659 -40.2710 37.0360 28.9057 -8.8414 -0.6420 -511.1850 -480.5751 -195.2531 -5.6839 -13.7417 -0.9360 0 -720.4278308 5.206E-9 3.981E-5 3.7858647,-5.1961241,1.4102593,0.3204528,-5.5939265,0.6546275 C01 [X(C6H12N2O5)] -2.2503857 -0.1950195 -0.5967537 @ 0.000011649 -0.000033195 0.000028705 -0.000041078 -0.000024911 0.000013592 0.000035192 0.000108871 -0.000098475 0.000028730 0.000008507 -0.000025093 0.000009822 -0.000024016 -0.000107619 -0.000001928 0.000032335 0.000036655 -0.000068920 -0.000125234 0.000189204 0.000087786 0.000013186 -0.000005782 -0.000031806 -0.000016777 0.000032768 -0.000033077 -0.000031300 -0.000027785 -0.000000348 0.000032362 -0.000009996 -0.000021630 0.000005024 0.000037777 0.000007555 -0.000008229 -0.000006110 -0.000001550 0.000006709 -0.000010334 -0.000004817 0.000004378 -0.000002953 0.000004907 0.000012111 0.000000866 0.000002479 0.000009154 0.000015512 0.000014541 -0.000003125 -0.000011023 -0.000000163 0.000000188 -0.000005197 0.000003354 -0.000004410 -0.000008783 0.000007120 0.000001073 -0.000000747 -0.000008746 0.000004444 -0.000005823 0.000004809 0.000002587 -0.000000422 -0.000000189 0.000006901 -0.000001081 -0.000003694 0.000023368 -0.000027855 180.07459999999992 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000228068 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.07459999999992 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27123.inp" -scrdir="/scratch/" chk=000228068-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 000228068 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 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 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| 0.000129 0.000044 0.046501 0.015543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163932e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.2830768856 154 360 154 51 51 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 0 180.07459999999992 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402839 0.000000 5.775003 3.586541 0.000000 5.042028 2.280316 4.619780 0.000000 5.636029 3.190655 2.280930 3.502977 0.000000 5.208104 1.282924 3.501504 1.277689 2.806199 0.000000 5.182239 2.836835 1.278944 3.467819 1.283023 2.474033 0.000000 4.210555 2.433908 2.453187 2.460604 2.431354 1.583352 1.577008 0.000000 2.865718 3.718446 3.436747 2.739433 2.952479 2.553970 2.515889 1.532936 0.000000 2.394388 4.985665 3.502614 4.281689 3.545796 3.957627 3.017869 2.578462 1.545915 0.000000 1.481656 6.243230 5.013458 5.081387 4.761024 5.086629 4.461819 3.919455 2.535089 1.538711 0.000000 4.569455 2.913842 2.744219 3.465719 3.708327 2.509098 2.547958 1.525629 2.605932 3.214300 4.559138 0.000000 2.492114 7.533739 5.694903 6.567217 5.745039 6.453702 5.418646 5.134876 3.918671 2.559619 1.537042 5.592839 0.000000 3.351760 3.864634 3.867543 2.553086 2.665917 2.674549 2.743796 2.155063 1.104688 2.185585 2.824490 3.520351 4.230995 0.000000 2.417389 4.042241 4.351176 2.698915 3.960377 2.825479 3.476990 2.151766 1.103328 2.167081 2.693756 2.818013 4.158528 1.780739 0.000000 2.594084 5.211980 3.495781 4.801954 4.171282 4.311810 3.340599 2.803834 2.200243 1.106219 2.148792 2.870892 2.783820 3.108759 2.567950 0.000000 3.364372 5.177723 3.070462 4.740298 3.077678 4.284237 2.724895 2.903676 2.199014 1.106468 2.165003 3.682244 2.758774 2.509670 3.092582 1.789290 0.000000 2.126771 6.341748 5.390541 4.944373 4.649496 5.140712 4.648974 4.209290 2.732758 2.174977 1.113450 5.141661 2.178557 2.565384 2.952693 3.072410 2.534786 0.000000 5.668792 2.565415 2.759850 3.819065 3.931544 2.684731 2.783036 2.175339 3.542436 4.208126 5.613932 1.100885 6.613045 4.320113 3.809751 3.871450 4.516129 6.152289 0.000000 4.409588 3.902696 2.607216 4.410334 4.035488 3.481044 2.794454 2.165892 2.893583 2.930107 4.288544 1.100221 5.061528 3.899716 3.206083 2.281796 3.320319 5.040275 1.786957 0.000000 4.311645 3.316256 3.836274 3.430762 4.553025 2.785053 3.505667 2.155452 2.836930 3.565363 4.657401 1.103465 5.772822 3.789314 2.600712 3.177096 4.284902 5.266658 1.800032 1.791829 0.000000 3.452866 7.686250 5.489257 6.882880 5.490017 6.678960 5.297051 5.338434 4.243060 2.834629 2.190698 5.919839 1.105550 4.414836 4.726475 3.182193 2.579289 2.532652 6.859249 5.354086 6.283851 0.000000 2.742416 7.711723 5.693085 6.953108 6.157302 6.706850 5.615113 5.278286 4.252261 2.813632 2.183768 5.432535 1.104755 4.800913 4.425106 2.583382 3.100082 3.100320 6.429666 4.740432 5.580863 1.794040 0.000000 2.784913 8.419440 6.772767 7.242264 6.663357 7.278637 6.423582 6.057787 4.725762 3.522682 2.194542 6.546494 1.106571 4.926538 4.812347 3.788771 3.782492 2.525681 7.596768 6.065186 6.617543 1.783851 1.790842 0.000000 0.989991 7.305811 6.722742 5.789981 6.478627 6.082843 6.112631 5.165716 3.768218 3.274201 2.036034 5.547749 2.659084 4.098830 3.276382 3.502589 4.143365 2.419193 6.646120 5.381258 5.233894 3.681869 2.991648 2.535625 0.000000 C6H12N2O5 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 0 180.07459999999992 AuxInfo=1/0/N:13,12,10,9,11,8,6,7,1,2,4,3,5/E:(7,8)(10,11,12,13)/CRV:10.1,11.1,12.1,13.1/rA:25OO1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s6s7;s8;s9;s1s10;s8;s11;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2141137 0.4603032 0.4007437 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= 5253 NPrTT= 26874 LenC2= 4873 LenP2D= 16661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.88D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 153 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -719.820629699027 -719.659038517663 0.161591181364 -717.004352563538 2.654685954126 -719.472834677989 -2.468482114451 -719.506145372466 -0.033310694478 -720.366377030152 -0.860231657686 -720.375201486266 -0.008824456114 -720.391322627734 -0.016121141469 -720.425703003512 -0.034380375778 -720.427488763509 -0.001785759997 -720.427763826415 -0.000275062906 -720.427783157503 -0.000019331087 -720.427790920091 -0.000007762588 -720.427809758079 -0.000018837989 -720.427802854283 0.000006903797 -720.427811381794 -0.000008527512 -720.427812218210 -0.000000836416 -720.427812413051 -0.000000194840 -720.427812420517 -0.000000007466 -720.427812429550 -0.000000009033 -720.427812433863 -0.000000004313 -720.427812433995 -0.000000000131 -720.427812434006 -0.000000000012 -720.427812434 23 7.173737000762e+02 -3.434721892323e+03 1.123637302928e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 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= 6.73D-15 1.28D-09 XBig12= 1.84D+02 5.42D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.73D-15 1.28D-09 XBig12= 3.42D+02 4.02D+00. 75 vectors produced by pass 2 Test12= 6.73D-15 1.28D-09 XBig12= 5.56D-01 9.74D-02. 75 vectors produced by pass 3 Test12= 6.73D-15 1.28D-09 XBig12= 3.98D-04 2.12D-03. 47 vectors produced by pass 4 Test12= 6.73D-15 1.28D-09 XBig12= 5.60D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 6.73D-15 1.28D-09 XBig12= 4.16D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 6.73D-15 1.28D-09 XBig12= 1.20D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.782 -2.558 98.621 -2.730 6.873 89.737 179.431 -31.512 212.496 -15.592 55.782 214.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.900S Sun Jan 7 04:28:45 2018 -18.83122 -18.83000 -18.82830 -18.82704 -18.77372 -14.22964 -14.22906 -10.03843 -9.97221 -9.93058 -9.92813 -9.92242 -9.90541 -1.14383 -1.13217 -0.98682 -0.98577 -0.94038 -0.82013 -0.73719 -0.68212 -0.66837 -0.64793 -0.60904 -0.54767 -0.52690 -0.51475 -0.50086 -0.48385 -0.47771 -0.46522 -0.46051 -0.45552 -0.41541 -0.40779 -0.39903 -0.39323 -0.38754 -0.36833 -0.35105 -0.33836 -0.33166 -0.32698 -0.29607 -0.29328 -0.29163 -0.28070 -0.27129 -0.26445 -0.26259 -0.23530 -0.15190 -0.14827 0.00962 0.01668 0.02846 0.06999 0.07044 0.08726 0.09532 0.10737 0.11158 0.11481 0.12416 0.13755 0.13838 0.14828 0.15188 0.15779 0.16865 0.17656 0.18663 0.19024 0.21094 0.21413 0.22782 0.23583 0.25130 0.25791 0.26242 0.27407 0.30238 0.32411 0.32667 0.34032 0.35004 0.35610 0.36290 0.39382 0.40996 0.43219 0.45495 0.46561 0.47369 0.49482 0.49982 0.52444 0.52862 0.56837 0.57525 0.58803 0.61153 0.62415 0.65089 0.66489 0.67833 0.69948 0.70958 0.71638 0.75449 0.77394 0.78263 0.78784 0.82131 0.83766 0.85876 0.88253 0.89884 0.91695 0.99207 1.00047 1.01630 1.03358 1.04910 1.05389 1.08433 1.10247 1.11570 1.15233 1.19203 1.20750 1.22247 1.28845 1.30560 1.32143 1.47749 1.56654 1.62429 1.64229 1.70638 1.77464 22.42391 22.51644 22.60037 22.60713 22.62343 22.65591 31.24083 31.27451 41.41792 41.44846 41.47526 41.51329 41.55255 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 O N N C C C C C C H H H H H H H H H H H H -0.468108 -0.178649 -0.172695 -0.161022 -0.183444 0.098639 0.109644 0.280765 -0.424702 -0.404046 -0.027320 -0.700723 -0.713083 0.252083 0.282517 0.219083 0.224723 0.195970 0.268827 0.249028 0.236934 0.222399 0.231863 0.213604 0.347710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N N C C C C C C -0.120398 -0.178649 -0.172695 -0.161022 -0.183444 0.098639 0.109644 0.280765 0.109899 0.039761 0.168650 0.054066 -0.045217 0.00000 2.24971176e+00 -2.00652031e-01 5.97299919e-01 1.09782024e+02 -2.55794684e+00 9.86205588e+01 -2.72957433e+00 6.87315665e+00 8.97373211e+01 -6.3507 -1.9391 0.0007 0.0009 0.0012 10.0122 33.5724 43.4164 54.4073 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 33.1017 43.3840 54.4063 63.6212 89.4688 119.6712 165.8534 184.9740 206.6553 231.9578 244.0015 283.1769 290.5612 305.6609 331.2492 383.0934 403.8647 421.4275 460.6521 470.0889 533.6490 606.8333 669.4554 713.0886 756.3767 765.4110 769.8292 828.3907 907.6957 920.7643 954.3644 1030.0854 1046.6029 1065.7017 1079.5745 1109.1172 1129.1428 1183.7095 1190.9305 1227.2614 1241.6621 1262.0343 1280.7489 1300.6163 1330.2981 1350.5605 1383.9519 1389.4490 1390.8743 1417.2468 1423.7188 1441.2901 1456.7446 1460.7155 1470.0898 1472.5764 1473.7092 2939.5188 2978.0617 2995.2695 3016.5444 3023.1949 3056.1215 3070.3080 3088.1731 3095.3051 3118.2420 3134.1064 3572.0763 3.7360 10.6244 11.6097 4.9367 3.9879 3.4556 5.4875 1.3484 2.6526 1.8474 1.3776 3.3213 1.1960 3.6060 2.6330 4.5274 5.1272 3.8798 5.7842 2.4407 4.6387 4.9329 4.8145 7.0485 4.5291 2.8802 2.9646 2.4043 2.4083 1.9342 1.5593 1.6290 3.3230 1.4893 1.8663 2.4717 1.9688 9.3130 1.5495 8.8256 1.9800 1.7583 1.3388 1.1923 1.2447 1.3669 1.6387 1.2205 1.3710 4.0597 7.6688 1.1310 1.0839 1.1470 1.0737 1.0666 1.0626 1.0842 1.0365 1.0590 1.0369 1.0594 1.1018 1.0986 1.1001 1.1029 1.0996 1.1005 1.0663 0.0024 0.0118 0.0202 0.0118 0.0188 0.0292 0.0889 0.0272 0.0667 0.0586 0.0483 0.1569 0.0595 0.1985 0.1702 0.3915 0.4927 0.4060 0.7232 0.3178 0.7783 1.0703 1.2713 2.1117 1.5266 0.9942 1.0351 0.9721 1.1690 0.9662 0.8368 1.0184 2.1446 0.9966 1.2815 1.7914 1.4789 7.6883 1.2948 7.8319 1.7986 1.6500 1.2939 1.1883 1.2978 1.4690 1.8492 1.3883 1.5627 4.8044 9.1585 1.3843 1.3552 1.4419 1.3672 1.3627 1.3597 5.5197 5.4162 5.5978 5.5590 5.7051 6.0630 6.1019 6.1812 6.2258 6.2993 6.3690 8.0162 1.8554 0.4782 0.1773 3.0151 1.1128 0.9023 6.2196 0.7810 2.4945 0.4084 0.4023 15.2061 134.4604 0.8810 1.7816 9.8791 2.7762 10.8223 11.0413 4.9612 3.7963 2.1937 1.1398 11.5795 34.9961 8.1014 23.6359 14.8086 1.6520 19.2910 2.7342 16.2564 7.6612 59.0989 10.8966 18.4421 2.1332 110.9951 2.9867 36.2586 14.5486 56.8754 17.6326 2.4741 9.8581 9.3815 20.6290 19.3495 95.8656 37.9648 180.2289 7.9692 11.5126 2.1583 10.8012 21.4346 14.5989 47.6776 21.2441 15.7106 3.5031 4.3099 13.2100 35.7031 26.4756 17.5674 3.3541 3.2555 4.5043 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.13 0.27 -0.02 0.04 -0.04 0.10 -0.04 0.08 -0.05 0.01 -0.06 0.01 0.04 0.05 -0.03 0.01 -0.04 0.04 -0.01 0.05 0.00 -0.04 -0.01 -0.01 -0.05 -0.03 -0.03 0.01 -0.14 -0.01 -0.05 0.01 0.01 -0.11 -0.01 -0.04 0.03 -0.18 -0.04 -0.13 -0.01 0.03 -0.01 0.04 -0.07 0.19 -0.17 -0.03 -0.08 -0.30 0.02 -0.28 0.06 0.03 -0.03 0.01 0.08 -0.20 0.03 -0.09 -0.15 -0.06 -0.05 -0.10 -0.38 -0.06 0.26 -0.23 -0.02 -0.01 -0.06 0.03 0.10 0.38 -0.08 -0.01 0.11 0.04 -0.24 0.35 0.27 0.07 -0.12 0.00 0.19 -0.33 -0.38 -0.07 -0.01 0.02 -0.02 0.00 -0.04 0.01 -0.06 0.01 0.02 -0.04 0.01 0.05 -0.08 0.01 0.03 -0.03 0.03 -0.02 0.07 0.08 0.06 -0.04 0.04 -0.06 0.16 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