Gaussian 09 GINC-KIMIK2073 CBGUSER 000132931 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10111.inp" -scrdir="/scratch/" chk=000132931.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 5 5 6 7 7 7 8 8 9 10 10 12 12 13 14 14 14 15 9 11 11 6 6 7 11 14 13 8 16 17 9 10 12 13 18 15 19 15 20 21 22 23 1.4043 1.4065 1.2311 1.2548 1.2547 1.4595 1.3976 1.4563 1.4201 1.4889 1.0964 1.096 1.3875 1.3981 1.3941 1.3973 1.0878 1.3929 1.0857 1.3955 1.094 1.0938 1.0929 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 11 3 3 4 5 5 5 8 8 16 7 7 9 1 1 8 8 8 13 1 1 2 9 9 15 6 6 10 5 5 5 20 20 21 12 12 13 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 11 14 14 4 13 13 8 16 17 16 17 17 9 10 10 8 12 12 13 18 18 2 5 5 15 19 19 10 15 15 20 21 22 21 22 22 13 23 23 122.2399 123.3163 116.1783 119.865 122.0341 118.9754 118.9905 113.6082 107.5634 107.4523 109.4813 109.6891 108.927 119.7663 121.4862 118.6879 120.6032 117.6033 121.7935 120.2578 118.3169 121.4252 118.7645 116.8341 124.3978 119.1197 120.7772 120.1029 119.9026 119.9218 120.1749 108.6646 108.9921 111.573 109.6732 108.9842 108.9358 119.9631 117.9997 122.0372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 11 11 11 14 14 14 7 7 14 14 7 7 7 11 11 11 3 3 4 4 5 5 16 16 17 17 7 7 10 10 7 7 9 9 1 1 8 8 8 8 18 18 9 9 19 19 6 6 10 10 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 11 11 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 8 12 2 5 8 16 17 8 16 17 1 2 1 2 20 21 22 20 21 22 10 15 10 15 9 10 9 10 9 10 1 12 1 12 13 18 13 18 15 19 15 19 6 15 6 15 13 23 13 23 12 23 12 23 -10.2858 169.8054 -173.0293 6.3121 -21.4597 -142.7982 100.063 167.7471 46.4087 -70.7302 10.4388 -170.2609 -179.0919 0.2085 61.8545 -57.6215 -177.9609 -109.2764 131.2476 10.9082 179.6986 -0.0011 -0.3206 179.9797 16.8757 -165.9717 137.1362 -45.7112 -103.3909 73.7617 -2.2838 177.6211 -179.516 0.389 -177.8528 2.0277 -0.6703 179.2102 179.9873 -0.1449 0.0796 179.9474 -179.2088 0.4902 0.9145 -179.3865 -0.2695 179.7774 179.8617 -0.0914 179.6862 -0.3626 -0.0127 179.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5136 LenP2D= 17783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.99D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.01058 0.01179 0.01424 0.01509 0.01671 0.01855 0.01929 0.02123 0.02127 0.02136 0.02165 0.02173 0.02187 0.03932 0.04705 0.06914 0.07518 0.07688 0.09667 0.10145 0.11296 0.12883 0.15789 0.16000 0.16000 0.16028 0.16295 0.20809 0.22605 0.23160 0.23807 0.24466 0.24623 0.24696 0.24898 0.24999 0.25073 0.28356 0.32133 0.33613 0.34063 0.34173 0.34327 0.34463 0.34675 0.35050 0.35147 0.35334 0.36465 0.37703 0.40111 0.41820 0.42472 0.43877 0.44721 0.46148 0.46580 0.46833 0.50326 0.80328 0.81737 0.89868 RFO step: Lambda=-3.36784370D-06. 1 2 3 0.00084368 0.00000184 0.00000000 0.00000431 0.00000397 0.00000397 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 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 2.64993 2.73905 2.35216 2.44053 2.44394 2.79804 2.60624 2.78872 2.79287 2.85904 2.09218 2.10267 2.67544 2.65688 2.67210 2.66705 2.06813 2.65217 2.06581 2.67443 2.09199 2.08892 2.07727 2.06474 2.11644 2.19084 2.01630 2.06442 2.16443 2.05959 2.05916 1.95909 1.88394 1.90891 1.92145 1.92443 1.86311 2.07867 2.13207 2.07203 2.12161 2.03511 2.12636 2.08291 2.12336 2.07690 2.04430 2.02768 2.21099 2.08402 2.07353 2.12563 2.07279 2.08152 2.12888 1.93048 1.91951 1.89997 1.90229 1.90144 1.90997 2.07212 2.12522 2.08584 -0.22271 2.93454 -2.96814 0.15270 -0.38593 -2.50658 1.75585 2.92260 0.80194 -1.21881 0.17042 -2.99420 3.14091 -0.02371 1.02204 -1.08010 3.11065 -1.96538 2.21566 0.12323 -3.13965 0.00211 0.00403 -3.13740 0.29742 -2.87540 2.39646 -0.77635 -1.83556 1.27481 -0.02301 3.10209 -3.13447 -0.00937 -3.10043 0.03516 0.01006 -3.13754 3.12779 -0.01561 0.00191 -3.14149 3.13806 -0.00370 0.00232 -3.13944 0.00463 3.14155 -3.13510 0.00182 3.13763 0.00060 -0.00380 -3.14082 -0.00002 -0.00069 0.00032 0.00043 0.00035 -0.00014 0.00020 -0.00014 -0.00005 -0.00004 -0.00003 -0.00006 -0.00009 -0.00023 -0.00019 -0.00017 -0.00002 -0.00011 -0.00007 -0.00029 -0.00005 -0.00002 0.00003 -0.00001 0.00005 -0.00011 0.00006 0.00005 -0.00007 0.00006 0.00001 0.00002 -0.00007 0.00003 0.00008 -0.00006 0.00000 -0.00008 0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00004 0.00009 -0.00013 -0.00001 0.00008 -0.00007 -0.00004 -0.00005 0.00009 -0.00004 0.00000 0.00011 -0.00001 -0.00003 -0.00004 -0.00003 0.00004 -0.00001 -0.00008 -0.00009 -0.00022 0.00015 0.00005 -0.00001 0.00001 0.00006 0.00000 0.00002 -0.00014 0.00027 -0.00016 0.00026 -0.00007 -0.00002 -0.00005 -0.00004 0.00000 -0.00002 0.00011 0.00010 -0.00011 -0.00012 0.00005 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00135 0.00014 -0.00013 -0.00014 -0.00019 0.00036 -0.00019 -0.00013 -0.00015 -0.00006 -0.00008 -0.00020 -0.00002 -0.00019 -0.00004 -0.00008 -0.00002 -0.00004 -0.00014 0.00000 -0.00013 -0.00010 -0.00007 0.00022 -0.00021 -0.00002 -0.00004 -0.00038 0.00016 0.00030 0.00019 0.00000 0.00007 -0.00004 -0.00024 0.00001 0.00004 0.00005 -0.00010 -0.00012 -0.00005 0.00017 -0.00002 0.00006 -0.00003 0.00039 0.00029 -0.00059 -0.00004 0.00001 0.00004 0.00000 -0.00007 0.00007 0.00028 -0.00035 0.00005 0.00002 -0.00010 0.00009 -0.00007 0.00006 0.00001 0.00063 0.00054 -0.00607 0.00010 0.00140 0.00133 0.00128 0.00331 0.00324 0.00319 -0.00117 0.00568 -0.00313 0.00372 0.00438 0.00440 0.00446 0.00616 0.00618 0.00624 0.00067 0.00063 -0.00114 -0.00118 -0.00055 -0.00094 -0.00045 -0.00084 -0.00060 -0.00099 -0.00036 -0.00027 0.00001 0.00011 0.00029 0.00009 -0.00010 -0.00030 0.00003 0.00008 -0.00006 -0.00001 0.00000 0.00004 0.00020 0.00024 0.00000 -0.00004 -0.00005 -0.00009 0.00004 0.00008 0.00000 0.00004 -0.00008 -0.00019 0.00007 0.00037 0.00030 -0.00002 0.00022 -0.00020 -0.00020 0.00010 0.00001 -0.00004 0.00002 -0.00025 -0.00014 -0.00016 0.00006 -0.00008 -0.00010 -0.00022 -0.00008 0.00012 0.00015 0.00006 -0.00010 -0.00020 0.00024 0.00013 0.00034 -0.00003 -0.00032 -0.00015 -0.00014 -0.00005 0.00032 -0.00001 0.00004 -0.00018 0.00002 0.00015 -0.00009 0.00025 -0.00015 -0.00001 -0.00028 0.00029 -0.00002 -0.00003 0.00006 -0.00006 0.00056 -0.00051 0.00003 0.00007 -0.00010 -0.00040 0.00043 0.00053 -0.00024 -0.00008 -0.00024 0.00017 -0.00032 0.00014 -0.00177 -0.00209 0.00177 0.00256 -0.00106 -0.00127 -0.00121 -0.00232 -0.00253 -0.00247 -0.00109 -0.00020 0.00021 0.00109 -0.00616 -0.00588 -0.00617 -0.00728 -0.00700 -0.00729 0.00016 0.00005 0.00003 -0.00007 0.00191 0.00155 0.00185 0.00149 0.00209 0.00173 -0.00059 -0.00026 -0.00025 0.00009 -0.00002 0.00059 -0.00038 0.00023 0.00061 0.00031 0.00029 -0.00001 0.00019 0.00030 -0.00040 -0.00029 -0.00037 0.00006 -0.00006 0.00038 0.00019 -0.00023 0.00008 -0.00035 0.00005 -0.00154 0.00021 0.00024 0.00016 -0.00021 0.00058 -0.00039 -0.00032 -0.00005 -0.00006 -0.00011 -0.00018 -0.00027 -0.00033 -0.00020 -0.00002 -0.00009 -0.00014 -0.00036 -0.00008 -0.00002 0.00005 0.00000 0.00011 -0.00041 0.00022 0.00010 -0.00006 0.00011 -0.00004 0.00005 -0.00014 0.00002 0.00028 -0.00025 0.00005 -0.00014 0.00007 0.00005 -0.00021 0.00020 0.00002 -0.00003 -0.00023 0.00026 0.00038 0.00026 -0.00052 -0.00010 0.00057 -0.00047 0.00003 0.00000 -0.00003 -0.00012 0.00008 0.00058 -0.00022 -0.00017 -0.00015 0.00010 -0.00026 0.00015 -0.00114 -0.00155 -0.00430 0.00266 0.00034 0.00006 0.00007 0.00100 0.00071 0.00072 -0.00226 0.00548 -0.00292 0.00482 -0.00178 -0.00148 -0.00170 -0.00113 -0.00082 -0.00105 0.00083 0.00068 -0.00111 -0.00126 0.00136 0.00061 0.00141 0.00066 0.00149 0.00074 -0.00095 -0.00052 -0.00023 0.00020 0.00027 0.00068 -0.00048 -0.00007 0.00064 0.00039 0.00023 -0.00002 0.00019 0.00035 -0.00020 -0.00005 -0.00037 0.00003 -0.00011 0.00028 0.00024 -0.00015 0.00009 -0.00030 2.64998 2.73751 2.35238 2.44078 2.44410 2.79783 2.60682 2.78833 2.79255 2.85900 2.09212 2.10255 2.67525 2.65661 2.67177 2.66685 2.06810 2.65208 2.06567 2.67406 2.09190 2.08890 2.07733 2.06474 2.11656 2.19043 2.01652 2.06451 2.16436 2.05970 2.05912 1.95914 1.88380 1.90892 1.92173 1.92419 1.86316 2.07853 2.13214 2.07208 2.12140 2.03531 2.12637 2.08288 2.12313 2.07716 2.04468 2.02794 2.21047 2.08391 2.07411 2.12516 2.07282 2.08152 2.12885 1.93036 1.91959 1.90055 1.90207 1.90127 1.90982 2.07222 2.12496 2.08599 -0.22386 2.93299 -2.97244 0.15536 -0.38559 -2.50652 1.75591 2.92359 0.80265 -1.21809 0.16816 -2.98873 3.13799 -0.01889 1.02026 -1.08158 3.10895 -1.96651 2.21484 0.12218 -3.13882 0.00279 0.00292 -3.13865 0.29878 -2.87478 2.39786 -0.77570 -1.83408 1.27555 -0.02397 3.10157 -3.13470 -0.00917 -3.10015 0.03584 0.00958 -3.13761 3.12843 -0.01522 0.00214 -3.14151 3.13826 -0.00335 0.00212 -3.13949 0.00427 3.14158 -3.13521 0.00210 3.13787 0.00045 -0.00371 -3.14112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000689 0.000119 0.005101 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.747939e-06 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 5 5 6 7 7 7 8 8 9 10 10 12 12 13 14 14 14 15 9 11 11 6 6 7 11 14 13 8 16 17 9 10 12 13 18 15 19 15 20 21 22 23 1.4023 1.4494 1.2447 1.2915 1.2933 1.4807 1.3792 1.4757 1.4779 1.5129 1.1071 1.1127 1.4158 1.406 1.414 1.4113 1.0944 1.4035 1.0932 1.4152 1.107 1.1054 1.0992 1.0926 -DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 9 7 7 11 3 3 4 5 5 5 8 8 16 7 7 9 1 1 8 8 8 13 1 1 2 9 9 15 6 6 10 5 5 5 20 20 21 12 12 13 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 11 14 14 4 13 13 8 16 17 16 17 17 9 10 10 8 12 12 13 18 18 2 5 5 15 19 19 10 15 15 20 21 22 21 22 22 13 23 23 121.2632 125.526 115.5253 118.2825 124.0124 118.006 117.9815 112.2478 107.942 109.3723 110.0908 110.2619 106.7485 119.0993 122.1586 118.7186 121.5591 116.6033 121.8313 119.3421 121.6595 118.9975 117.1298 116.1775 126.6804 119.4054 118.8047 121.7899 118.7618 119.2621 121.9761 110.6082 109.9801 108.8601 108.9933 108.9446 109.4333 118.7237 121.7659 119.5099 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 9 9 11 11 11 14 14 14 7 7 14 14 7 7 7 11 11 11 3 3 4 4 5 5 16 16 17 17 7 7 10 10 7 7 9 9 1 1 8 8 8 8 18 18 9 9 19 19 6 6 10 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 11 11 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 13 13 13 13 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 8 12 2 5 8 16 17 8 16 17 1 2 1 2 20 21 22 20 21 22 10 15 10 15 9 10 9 10 9 10 1 12 1 12 13 18 13 18 15 19 15 19 6 15 6 15 13 23 13 23 12 23 12 -12.7606 168.1369 -170.0618 8.7493 -22.1121 -143.6165 100.6025 167.4524 45.948 -69.8329 9.7642 -171.5551 179.9608 -1.3585 58.5586 -61.8852 178.2272 -112.6081 126.9481 7.0605 -179.8885 0.1208 0.231 -179.7597 17.0406 -164.748 137.3068 -44.4818 -105.1701 73.0413 -1.3186 177.7368 -179.592 -0.5366 -177.6414 2.0143 0.5765 -179.7678 179.2094 -0.8942 0.1095 -179.994 179.7978 -0.2117 0.1329 -179.8766 0.2655 179.9975 -179.6278 0.1043 179.7728 0.0346 -0.2175 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271669 0.000000 6.291035 8.469219 0.000000 6.302186 8.208707 2.195200 0.000000 2.388800 2.326612 7.183708 6.430726 0.000000 5.592241 7.664820 1.254760 1.254717 6.162935 0.000000 2.843313 3.652561 6.069244 5.088323 1.459477 4.957635 0.000000 2.425142 4.098002 4.729327 4.124637 2.467272 3.720388 1.488909 0.000000 1.404321 3.559842 4.921741 4.918900 2.790421 4.188357 2.488651 1.387530 0.000000 3.690943 5.491362 3.571280 2.727141 3.763521 2.438707 2.519143 1.398121 2.396344 0.000000 1.406514 1.231126 7.327934 6.985529 1.397621 6.474883 2.514792 2.868997 2.461259 4.264212 0.000000 2.393689 4.652185 4.118471 4.719965 4.177606 3.711993 3.784318 2.430407 1.394068 2.793479 3.698343 0.000000 4.172215 6.261377 2.305952 2.306094 4.881362 1.420074 3.797999 2.424005 2.768308 1.397255 5.083358 2.414377 0.000000 3.734302 2.829139 8.466007 7.485289 1.456343 7.379094 2.475158 3.786145 4.244605 4.951246 2.470098 5.629112 6.179844 0.000000 3.670255 5.912404 2.726304 3.569847 5.047320 2.437408 4.291270 2.803199 2.402830 2.420704 4.857444 1.392924 1.395476 6.463509 0.000000 3.738739 4.363192 6.234156 4.978270 2.073135 5.056698 1.096394 2.123148 3.288326 2.729458 3.308282 4.483704 4.081570 2.614463 4.794460 0.000000 3.411351 4.109978 6.379985 5.280879 2.071390 5.250165 1.095966 2.125453 3.094912 2.915131 3.068571 4.319659 4.187510 2.794181 4.755757 1.784024 0.000000 4.561333 6.122140 3.937159 2.448240 4.115876 2.689518 2.710075 2.140310 3.374477 1.087808 4.898302 3.881075 2.172694 5.072022 3.415151 2.577160 2.935552 0.000000 2.618941 4.745420 4.778170 5.680939 4.787585 4.588003 4.649376 3.412809 2.161315 3.879217 4.014566 1.085743 3.399317 6.217581 2.153169 5.405660 5.176781 4.966775 0.000000 4.295302 3.451742 8.797431 7.688318 2.082645 7.671656 2.740992 4.162278 4.739165 5.242120 3.103957 6.129382 6.526738 1.093961 6.902289 2.941747 2.614891 5.246230 6.757847 0.000000 4.381141 3.677422 8.489809 7.348537 2.086681 7.364317 2.714263 4.020916 4.675441 5.001606 3.237772 6.019466 6.273946 1.093829 6.705993 2.390806 3.187449 4.967308 6.691980 1.788546 0.000000 3.964787 2.422258 9.265143 8.432404 2.118007 8.235077 3.416094 4.574112 4.765846 5.830897 2.570316 6.106801 6.972764 1.092944 7.089965 3.629121 3.768059 6.057089 6.538611 1.780218 1.779574 0.000000 4.523933 6.779395 2.458636 3.945633 6.092616 2.698279 5.377581 3.889829 3.377467 3.418640 5.796062 2.131586 2.176799 7.519272 1.087058 5.867074 5.820809 4.334575 2.447909 7.971554 7.765649 8.105209 0.000000 1.6691898 0.3167769 0.2679466 -14.06544 -10.06959 -10.01218 -9.98470 -9.97983 -9.96306 -9.95557 -9.95136 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AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301214 0.000000 6.359485 8.563257 0.000000 6.373994 8.299705 2.282332 0.000000 2.401399 2.345698 7.275710 6.501063 0.000000 5.657036 7.753726 1.291474 1.293278 6.239167 0.000000 2.888423 3.704996 6.177267 5.155173 1.480661 5.041622 0.000000 2.459464 4.148114 4.806618 4.171132 2.485487 3.776301 1.512940 0.000000 1.402281 3.579602 4.997980 4.991051 2.792069 4.255800 2.525237 1.415779 0.000000 3.725157 5.545547 3.645406 2.765448 3.795422 2.486656 2.555408 1.405960 2.427773 0.000000 1.449441 1.244712 7.428699 7.069453 1.379163 6.563392 2.543154 2.908388 2.485338 4.309551 0.000000 2.396186 4.675644 4.180324 4.801856 4.197744 3.776114 3.841780 2.472971 1.414014 2.837333 3.737756 0.000000 4.179161 6.292754 2.375853 2.377056 4.902921 1.477923 3.837894 2.431731 2.777896 1.411345 5.115830 2.425235 0.000000 3.761415 2.838090 8.584281 7.575611 1.475725 7.478936 2.500647 3.821978 4.265620 5.003636 2.451234 5.667905 6.226269 0.000000 3.686635 5.951890 2.777739 3.654830 5.086312 2.496392 4.361450 2.849877 2.432673 2.471906 4.909606 1.403467 1.415246 6.524888 0.000000 3.800119 4.414994 6.362493 5.050523 2.104299 5.154724 1.107132 2.159977 3.341832 2.776664 3.339695 4.560108 4.142047 2.640483 4.886130 0.000000 3.485292 4.207718 6.496663 5.347237 2.126828 5.340609 1.112684 2.166341 3.160272 2.964134 3.134294 4.404443 4.244042 2.844264 4.847130 1.781514 0.000000 4.639296 6.236159 3.957442 2.407147 4.217854 2.674507 2.807740 2.188532 3.435376 1.094406 4.996956 3.931102 2.164985 5.200162 3.449508 2.681760 3.038938 0.000000 2.585735 4.722845 4.868966 5.788467 4.776457 4.678489 4.689234 3.448376 2.164269 3.929821 4.019476 1.093180 3.432646 6.220156 2.186608 5.466940 5.247846 5.023877 0.000000 4.368671 3.527101 8.940801 7.787705 2.133849 7.791100 2.771573 4.219631 4.800857 5.312926 3.140212 6.212271 6.600628 1.107032 7.001189 2.943580 2.667748 5.384908 6.811585 0.000000 4.418670 3.656942 8.650350 7.484604 2.124733 7.506514 2.786342 4.092590 4.719641 5.095771 3.218037 6.079922 6.360945 1.105410 6.798527 2.469163 3.286437 5.143613 6.710992 1.801108 0.000000 3.937219 2.358021 9.352506 8.509454 2.105913 8.311007 3.426693 4.584560 4.742177 5.861900 2.494488 6.096114 6.987871 1.099244 7.108169 3.666178 3.796473 6.171482 6.481156 1.795550 1.799674 0.000000 4.579397 6.855008 2.437401 3.980859 6.150391 2.697177 5.453818 3.942028 3.437091 3.450904 5.882035 2.185885 2.172575 7.596505 1.092615 5.957423 5.914958 4.331950 2.554567 8.084924 7.866537 8.144179 0.000000 1.6224853 0.3096342 0.2618028 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5123 LenP2D= 17675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.762853802606 -756.753033202727 0.009820599879 -754.233552906080 2.519480296647 -756.868152876955 -2.634599970874 -757.113357258686 -0.245204381731 -757.133459303349 -0.020102044663 -757.140494821038 -0.007035517689 -757.150729826867 -0.010235005829 -757.152063883734 -0.001334056867 -757.152338024758 -0.000274141024 -757.152442693838 -0.000104669080 -757.152510730840 -0.000068037001 -757.152550292815 -0.000039561975 -757.152557676782 -0.000007383967 -757.152577206072 -0.000019529290 -757.152577227347 -0.000000021275 -757.152577284281 -0.000000056933 -757.152577315373 -0.000000031092 -757.152577397386 -0.000000082013 -757.152577400799 -0.000000003413 -757.152577401125 -0.000000000326 -757.152577401172 -0.000000000046 -757.152577401154 0.000000000018 -757.152577401 23 7.547054577151e+02 -3.695281669560e+03 1.220934996477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71669427e-01 1.07811387e+00 -1.40959486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011674659 -0.013179153 -0.002502188 -0.020197949 -0.012261965 0.001966779 0.032473708 -0.040198948 0.003263271 0.002878039 0.053046873 -0.001962764 0.001442320 -0.028385530 0.006174878 0.001214528 -0.000209811 -0.000380212 -0.004948030 0.006536927 0.000410063 0.008557497 0.007955227 -0.000762454 -0.016478076 -0.010299587 0.001696572 -0.007200571 0.011761261 -0.000102738 0.001014160 0.030180841 0.001216568 0.002678743 -0.008196849 0.000226971 -0.023326675 -0.004173348 -0.000775867 -0.000192418 -0.000260179 -0.001201358 0.002116898 -0.018604616 0.000320523 0.001890581 0.007665645 0.001238881 0.003324391 0.008477701 -0.008886811 0.005941092 0.003427197 0.000493130 -0.003740320 -0.003975426 0.000148728 -0.004486037 0.007436203 -0.005934952 0.000279414 0.006593324 0.005002608 -0.001508743 -0.004924006 0.000029604 0.006592787 0.001588219 0.000320768 0.053046873 0.012315523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.164246320571 -757.164434054336 -0.000187733765 -757.164410730636 0.000023323700 -757.164436943103 -0.000026212466 -757.164451911663 -0.000014968560 -757.164440055832 0.000011855831 -757.164451661606 -0.000011605774 -757.164452488927 -0.000000827320 -757.164452503869 -0.000000014943 -757.164452511399 -0.000000007529 -757.164452511691 -0.000000000292 -757.164452511745 -0.000000000054 -757.164452511754 -0.000000000009 -757.164452512 13 7.538589643873e+02 -3.669707684243e+03 1.208784184415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 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 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 -18.839584 -18.806180 -18.805777 -18.768958 -14.217775 -14.074835 -10.072930 -10.013500 -9.987955 -9.987351 -9.967297 -9.957185 -9.954695 -9.953880 -9.948576 -1.115431 -1.042353 -0.969605 -0.959948 -0.900606 -0.836207 -0.765785 -0.743658 -0.688014 -0.681604 -0.657228 -0.602651 -0.579941 -0.549825 -0.509233 -0.498381 -0.485581 -0.476681 -0.472623 -0.453868 -0.437137 -0.432727 -0.418631 -0.411587 -0.409298 -0.405345 -0.391955 -0.380615 -0.368515 -0.358379 -0.329799 -0.319630 -0.277050 -0.268488 -0.263547 -0.256534 -0.245489 -0.244645 -0.238771 -0.144742 -0.082909 -0.061414 -0.025726 0.019022 0.043716 0.052718 0.060970 0.062724 0.073091 0.103571 0.110379 0.120443 0.128976 0.134368 0.137287 0.151458 0.159522 0.162712 0.171735 0.174278 0.184142 0.199414 0.209578 0.228741 0.232431 0.239106 0.241717 0.263413 0.269077 0.283317 0.290218 0.300276 0.311659 0.323281 0.331391 0.337233 0.340640 0.353205 0.359451 0.361754 0.374067 0.377569 0.389602 0.398002 0.405517 0.430738 0.457049 0.470449 0.482261 0.492040 0.519617 0.530281 0.533094 0.558324 0.571252 0.595233 0.603400 0.634927 0.640396 0.655013 0.663544 0.669595 0.707963 0.727388 0.735049 0.752791 0.797584 0.801484 0.820771 0.825193 0.856451 0.868963 0.884247 0.895037 0.916514 0.923121 0.962036 0.976441 1.003325 1.016924 1.061167 1.073962 1.082437 1.104234 1.138761 1.168790 1.212240 1.257503 1.293607 1.365265 1.407821 1.425748 1.538203 1.613532 1.719209 1.748494 22.247229 22.352486 22.487961 22.518303 22.541288 22.576797 22.617296 22.671894 22.740944 31.339257 31.432754 41.441384 41.487764 41.529083 41.552126 29.114770 29.116786 29.116882 29.117143 22.046815 22.047176 15.959223 15.954806 15.957397 15.954359 15.953504 15.953428 15.957355 15.954457 15.954078 2.493562 2.429361 2.678925 2.816126 2.037387 1.631058 1.856095 1.683279 1.595851 1.842317 1.919646 1.596846 2.067890 1.461148 2.200555 1.492235 1.743649 1.530636 1.362784 1.963499 1.483056 1.941652 1.407124 1.453262 1.255894 1.653535 1.650216 1.866933 1.243757 1.699456 2.023847 1.797483 1.980454 1.699770 2.386744 2.393733 2.013829 2.578616 1.839096 2.480960 1.434845 2.020885 2.356872 2.191044 2.277720 2.024502 1.822261 1.611246 2.220065 1.851227 1.391952 1.550805 1.708563 1.782892 1.389083 1.164242 1.783145 2.554407 1.538147 1.340939 1.597341 1.953214 1.827681 1.691813 1.938566 1.974456 1.470978 1.540861 1.415259 1.783323 1.477678 1.519416 1.708782 1.726630 2.206058 2.055229 1.775321 1.771744 2.003301 1.921052 1.900946 2.219587 2.433689 1.732435 1.982127 2.093361 2.278421 2.181127 1.901396 2.754415 2.349181 2.653806 2.175250 2.183819 2.860921 2.812292 2.385393 2.162736 2.467667 2.526960 2.484454 2.641555 2.356491 2.400975 2.541014 2.580706 2.376993 2.798134 2.622303 2.539524 2.800071 2.600420 2.871915 2.724265 2.823525 2.758825 2.885941 2.839411 2.641004 2.776922 2.952606 2.700099 2.755840 2.836122 2.871297 2.698415 2.890735 3.004124 2.870112 4.059931 3.013578 3.475440 4.811295 5.099694 5.415688 5.364392 57.407043 57.395991 57.408732 57.396523 57.406793 57.400715 57.394390 57.397391 57.385165 80.066705 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85926 0.95267 0.89915 0.97181 1.19260 1.26302 0.13117 0.37831 0.46248 1.13253 0.85915 0.97869 0.84661 1.07395 1.24102 1.06447 0.24683 0.38951 0.38404 1.13276 0.85882 0.99154 0.93003 1.12324 1.12206 1.04017 0.31782 0.31832 0.37080 1.13276 0.85883 0.99091 0.92910 1.35851 0.88310 1.04506 0.44751 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0.50394 0.21505 0.50547 0.19988 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 O O O O N N C C C C C C C C C H H H H H H H H -0.242853 -0.216810 -0.205566 -0.211951 -0.164969 0.017213 -0.439440 0.392653 0.129050 -0.512191 0.210547 -0.312509 0.402310 -0.598509 -0.359293 0.243080 0.255409 0.291826 0.276390 0.233736 0.236213 0.281013 0.294648 0.00000 -1.10699630e+00 1.19477493e+00 -1.66306138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8137 3.0368 -0.4227 4.1615 -119.3501 -80.3327 -85.1954 -21.5586 0.1861 -0.3659 -24.3907 14.6267 9.7640 -21.5586 0.1861 -0.3659 -64.6221 -13.4944 -1.1129 -2.7515 35.0562 -4.5427 3.9070 0.3228 0.9326 -1.3541 -4686.6641 -802.1379 -103.1964 -233.8070 -6.5726 -32.0990 3.2041 8.0276 1.8206 -833.1894 -642.1010 -160.3686 9.3625 1.3838 16.9485 0 -757.1644525 5.925E-9 2.491E-4 -18.1338844,10.8746096,7.2592748,-16.0283266,0.1383793,-0.2720414 C01 [X(C9H8N2O4)] -1.1069963 1.1947749 -0.1663061 @ 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AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000132931 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12166.inp" -scrdir="/scratch/" chk=000132931-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001054 0.000247 0.065870 0.016953 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.189561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.9001161202 166 392 166 54 54 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 23 23 23 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301214 0.000000 6.359485 8.563257 0.000000 6.373994 8.299705 2.282333 0.000000 2.401398 2.345697 7.275711 6.501063 0.000000 5.657035 7.753725 1.291475 1.293278 6.239168 0.000000 2.888422 3.704995 6.177268 5.155174 1.480661 5.041622 0.000000 2.459464 4.148114 4.806618 4.171132 2.485488 3.776300 1.512941 0.000000 1.402281 3.579603 4.997980 4.991051 2.792069 4.255800 2.525237 1.415779 0.000000 3.725157 5.545546 3.645406 2.765449 3.795422 2.486656 2.555407 1.405959 2.427772 0.000000 1.449440 1.244711 7.428699 7.069454 1.379163 6.563392 2.543154 2.908388 2.485338 4.309551 0.000000 2.396185 4.675644 4.180325 4.801856 4.197744 3.776115 3.841779 2.472970 1.414014 2.837333 3.737755 0.000000 4.179160 6.292754 2.375854 2.377056 4.902921 1.477924 3.837894 2.431730 2.777895 1.411344 5.115830 2.425235 0.000000 3.761414 2.838089 8.584282 7.575611 1.475725 7.478936 2.500647 3.821978 4.265619 5.003635 2.451235 5.667904 6.226268 0.000000 3.686635 5.951891 2.777738 3.654830 5.086312 2.496391 4.361450 2.849877 2.432673 2.471907 4.909606 1.403467 1.415246 6.524889 0.000000 3.800118 4.414993 6.362493 5.050523 2.104300 5.154724 1.107132 2.159977 3.341832 2.776663 3.339696 4.560107 4.142047 2.640483 4.886130 0.000000 3.485292 4.207717 6.496663 5.347238 2.126828 5.340609 1.112684 2.166341 3.160272 2.964134 3.134294 4.404443 4.244041 2.844263 4.847131 1.781514 0.000000 4.639295 6.236159 3.957442 2.407147 4.217855 2.674507 2.807740 2.188531 3.435375 1.094406 4.996956 3.931102 2.164984 5.200162 3.449507 2.681759 3.038939 0.000000 2.585736 4.722845 4.868966 5.788467 4.776457 4.678488 4.689234 3.448375 2.164269 3.929821 4.019476 1.093180 3.432646 6.220155 2.186608 5.466939 5.247846 5.023877 0.000000 4.368671 3.527101 8.940802 7.787706 2.133850 7.791100 2.771573 4.219632 4.800857 5.312926 3.140213 6.212270 6.600628 1.107033 7.001189 2.943580 2.667748 5.384908 6.811586 0.000000 4.418669 3.656941 8.650350 7.484604 2.124733 7.506513 2.786342 4.092590 4.719641 5.095771 3.218037 6.079922 6.360944 1.105410 6.798527 2.469164 3.286437 5.143613 6.710991 1.801109 0.000000 3.937218 2.358020 9.352506 8.509454 2.105912 8.311006 3.426693 4.584560 4.742177 5.861900 2.494487 6.096113 6.987870 1.099244 7.108169 3.666178 3.796472 6.171482 6.481156 1.795551 1.799674 0.000000 4.579397 6.855008 2.437401 3.980859 6.150391 2.697177 5.453818 3.942027 3.437091 3.450903 5.882035 2.185885 2.172575 7.596505 1.092614 5.957422 5.914958 4.331949 2.554567 8.084924 7.866536 8.144178 0.000000 C9H8N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:14,15,12,10,7,8,13,9,11,5,6,2,3,4,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23OO1O1O1NNCC3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s3s4;s5;s7;s1s8;s8;s1s2s5;s9;s6s10;s5;s12s13;s7;s7;s10;s12;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6224858 0.3096342 0.2618028 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= 5671 NPrTT= 29742 LenC2= 5123 LenP2D= 17675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.47D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.761920364901 -756.753133614841 0.008786750059 -754.209064341515 2.544069273326 -756.838557573549 -2.629493232033 -757.119998757967 -0.281441184418 -757.135891629106 -0.015892871139 -757.145408597853 -0.009516968747 -757.162449079281 -0.017040481428 -757.163819088377 -0.001370009096 -757.164163635895 -0.000344547518 -757.164257593772 -0.000093957877 -757.164317896707 -0.000060302935 -757.164367638667 -0.000049741961 -757.164378246069 -0.000010607401 -757.164438748014 -0.000060501945 -757.164438532063 0.000000215950 -757.164438863288 -0.000000331225 -757.164438837233 0.000000026055 -757.164438948203 -0.000000110970 -757.164438956070 -0.000000007867 -757.164438956788 -0.000000000718 -757.164438956850 -0.000000000062 -757.164438956838 0.000000000013 -757.164438957 23 7.538590431655e+02 -3.669707914305e+03 1.208784316062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 402653184 MDV= 306479066 LenX= 306479066 LenY= 306451069 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.40D-15 1.39D-09 XBig12= 6.35D+02 1.83D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 4.24D+02 4.56D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.06D+00 1.03D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 1.15D-03 3.75D-03. 58 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 2.27D-07 4.07D-05. 15 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.19D-11 8.76D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 6.80D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.539 -4.069 133.886 1.518 2.011 57.242 412.822 -28.050 339.168 6.731 6.739 88.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.100S Sun Jul 9 10:59:41 2017 -18.83959 -18.80618 -18.80578 -18.76896 -14.21778 -14.07483 -10.07293 -10.01350 -9.98795 -9.98735 -9.96729 -9.95718 -9.95469 -9.95387 -9.94857 -1.11543 -1.04235 -0.96960 -0.95995 -0.90060 -0.83620 -0.76578 -0.74366 -0.68801 -0.68160 -0.65723 -0.60265 -0.57994 -0.54982 -0.50923 -0.49838 -0.48558 -0.47668 -0.47262 -0.45387 -0.43714 -0.43273 -0.41863 -0.41159 -0.40930 -0.40534 -0.39195 -0.38061 -0.36851 -0.35838 -0.32980 -0.31963 -0.27705 -0.26849 -0.26355 -0.25653 -0.24549 -0.24464 -0.23877 -0.14474 -0.08291 -0.06141 -0.02572 0.01903 0.04372 0.05272 0.06097 0.06273 0.07309 0.10357 0.11038 0.12045 0.12898 0.13437 0.13729 0.15146 0.15952 0.16271 0.17174 0.17428 0.18414 0.19942 0.20958 0.22875 0.23244 0.23911 0.24173 0.26342 0.26909 0.28332 0.29021 0.30027 0.31166 0.32328 0.33139 0.33724 0.34064 0.35321 0.35946 0.36179 0.37410 0.37757 0.38961 0.39800 0.40552 0.43074 0.45705 0.47045 0.48226 0.49204 0.51962 0.53028 0.53309 0.55833 0.57125 0.59523 0.60340 0.63493 0.64039 0.65502 0.66354 0.66959 0.70796 0.72739 0.73505 0.75279 0.79758 0.80149 0.82078 0.82520 0.85645 0.86896 0.88425 0.89504 0.91652 0.92312 0.96204 0.97644 1.00332 1.01692 1.06116 1.07397 1.08244 1.10423 1.13876 1.16879 1.21224 1.25750 1.29361 1.36527 1.40782 1.42575 1.53820 1.61352 1.71921 1.74850 22.24723 22.35249 22.48796 22.51830 22.54129 22.57680 22.61730 22.67190 22.74095 31.33926 31.43275 41.44138 41.48776 41.52908 41.55213 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 O O O O N N C C C C C C C C C H H H H H H H H -0.242853 -0.216809 -0.205563 -0.211955 -0.164998 0.017215 -0.439404 0.392728 0.129016 -0.512194 0.210561 -0.312518 0.402269 -0.598511 -0.359273 0.243072 0.255398 0.291822 0.276392 0.233737 0.236215 0.281011 0.294642 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 C C C C C C C C C -0.242853 -0.216809 -0.205563 -0.211955 -0.164998 0.017215 0.059066 0.392728 0.129016 -0.220373 0.210561 -0.036126 0.402269 0.152452 -0.064631 0.00000 1.13120087e+00 1.17292240e+00 1.58880374e-01 2.07539013e+02 -4.06870675e+00 1.33885682e+02 1.51791275e+00 2.01072532e+00 5.72420112e+01 -8.2208 -1.0499 0.0003 0.0004 0.0008 7.5240 26.5417 57.8682 81.1453 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 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 26.5254 57.8593 81.1323 129.4555 140.3876 155.0286 192.6028 230.2025 285.0311 297.4572 317.7182 350.2685 407.6360 437.5996 484.1846 522.8281 525.9423 563.7994 622.4027 668.7076 678.3253 686.8656 715.8779 734.5636 762.8250 844.5663 850.5289 907.9251 926.4584 965.4255 988.2014 1007.0844 1062.0979 1081.6943 1121.6365 1126.7877 1184.1652 1190.0525 1217.1003 1234.2418 1248.1913 1252.2929 1289.7054 1364.8054 1400.0841 1417.3091 1426.3577 1443.1074 1470.9796 1478.0576 1483.2556 1499.9747 1597.1955 1623.6109 1707.8107 2929.7015 2976.8442 3007.7175 3057.3060 3134.1162 3163.7183 3174.5322 3193.5315 3.8940 10.3801 5.8760 1.1560 7.0552 6.8989 2.6965 3.5284 5.3411 7.9018 6.7853 4.7765 5.8466 3.0836 8.4394 7.3053 4.4018 6.0299 7.8473 8.3484 7.4212 6.4319 7.2151 4.5196 6.8642 4.8008 1.5467 4.5387 1.4426 5.2921 1.3523 1.7061 2.0303 2.0555 1.4772 1.2940 3.0152 2.7951 6.4252 1.6134 1.7261 2.0007 2.3458 10.3442 2.3866 5.4672 1.2619 2.9621 1.2058 1.9724 1.0760 1.2773 7.8019 7.9919 9.8618 1.0681 1.0371 1.0926 1.1016 1.0978 1.0925 1.0895 1.0973 0.0016 0.0205 0.0228 0.0114 0.0819 0.0977 0.0589 0.1102 0.2557 0.4119 0.4036 0.3453 0.5724 0.3479 1.1657 1.1765 0.7174 1.1293 1.7911 2.1995 2.0119 1.7879 2.1786 1.4368 2.3534 2.0176 0.6592 2.2044 0.7295 2.9061 0.7780 1.0195 1.3494 1.4170 1.0950 0.9680 2.4911 2.3323 5.6078 1.4481 1.5845 1.8486 2.2989 11.3524 2.7564 6.4705 1.5126 3.6345 1.5372 2.5388 1.3947 1.6933 11.7265 12.4126 16.9468 5.4015 5.4149 5.8235 6.0664 6.3536 6.4426 6.4692 6.5935 1.6878 2.6092 5.4153 0.5167 1.2771 2.8617 5.2403 2.4608 1.9291 0.4597 1.3688 11.6958 19.4600 6.6419 1.5860 4.0301 1.3237 3.6799 8.2552 11.8465 22.5302 5.7508 8.1984 7.6277 28.7577 34.9857 38.5710 6.6905 21.3799 275.7400 1.6388 6.1205 184.4859 17.6079 37.6556 0.4715 499.6368 40.7053 115.6508 116.2764 6.3948 107.1481 14.0697 78.6213 65.3962 19.4660 45.8044 63.1243 43.3620 59.5625 19.5649 9.2391 78.4804 64.9432 436.3458 34.1555 52.0138 17.4514 29.1228 1.1449 2.0748 0.3621 2.3430 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 0.01 0.15 -0.02 0.00 -0.15 0.02 0.01 -0.15 0.02 0.01 -0.04 -0.03 0.00 -0.03 0.02 0.01 -0.07 0.02 -0.04 0.25 0.00 -0.01 0.14 0.00 -0.01 0.11 0.01 0.00 0.08 -0.01 0.00 -0.02 0.01 0.00 0.03 0.01 0.00 0.00 -0.06 0.01 -0.22 0.01 0.00 -0.02 -0.03 0.11 0.46 0.12 -0.28 0.34 0.01 0.00 0.10 0.01 0.00 0.01 0.11 -0.02 -0.23 -0.23 0.04 -0.16 -0.10 0.02 -0.41 0.01 0.01 -0.08 0.00 -0.01 -0.07 -0.02 0.01 -0.24 -0.02 0.00 0.44 0.04 0.02 -0.55 0.00 0.01 0.10 0.01 0.00 -0.03 0.00 -0.03 0.18 0.00 -0.01 0.06 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.19 0.00 0.00 0.02 0.00 0.06 0.29 0.00 -0.17 0.23 0.01 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.08 0.26 -0.01 0.13 0.27 -0.01 0.05 0.11 -0.01 0.00 0.04 0.00 0.01 0.07 0.03 0.00 0.29 -0.01 0.00 0.26 0.00 0.01 0.01 -0.02 -0.01 -0.07 0.00 0.00 0.05 0.01 -0.03 0.10 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