Gaussian 09 GINC-KIMIK2072 CBGUSER 000285924 EM64L-G09RevD.01 28-Mar-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 228.11739999999986 0 1 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2754.inp" -scrdir="/scratch/" chk=000285924.chk nprocshared=4 mem=3GB #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 000285924 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 16 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 8 9 9 10 11 11 12 12 13 13 14 15 15 17 16 23 6 6 7 7 10 14 9 10 12 11 13 15 14 18 17 19 16 20 17 16 21 22 1.3675 0.9943 1.2201 1.2175 1.2179 1.2204 1.4946 1.4866 1.4276 1.4412 1.4289 1.4286 1.4282 1.3756 1.3768 1.097 1.3727 1.1003 1.376 1.0889 1.4229 1.4304 1.1013 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 3 4 4 5 9 9 10 8 8 11 6 6 8 9 9 14 8 8 17 9 9 16 7 7 11 10 10 16 1 1 13 12 12 14 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 3 10 10 5 14 14 10 12 12 11 13 13 8 15 15 14 18 18 17 19 19 16 20 20 11 17 17 16 21 21 13 15 15 14 22 22 112.2724 124.3387 116.3749 119.2863 125.1821 117.6013 117.2166 117.3556 118.4927 124.1517 119.6054 120.9609 119.4336 122.5176 115.7414 121.741 119.6555 119.7507 120.5938 121.4064 119.4069 119.1867 119.0225 119.2223 121.7552 119.7138 118.8248 121.4614 119.1294 122.2908 118.5798 124.7692 113.4403 121.7905 119.3786 121.554 119.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 2 2 3 3 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 9 9 18 18 8 8 19 19 9 9 20 20 7 7 11 11 10 10 21 21 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 16 16 16 16 13 15 8 15 8 15 11 17 11 17 11 13 11 13 6 15 6 15 17 19 17 19 14 18 14 18 16 20 16 20 16 21 16 21 7 17 7 17 14 22 14 22 1 15 1 15 12 22 12 22 1 13 1 13 0.0059 -179.9944 -179.978 0.0207 0.0329 -179.9685 -179.964 0.0377 0.0407 -179.9575 -179.9943 0.0071 0.006 -179.9926 179.991 -0.0076 -0.0094 179.9921 -0.0062 179.9919 179.9942 -0.0078 -0.0013 179.9985 179.9973 -0.0029 -0.0016 179.9983 179.9998 -0.0003 -179.9961 0.0014 0.0025 -180.0 179.9984 -0.0034 -0.0014 179.9968 0.0016 -179.9988 -179.9965 0.0032 179.9959 -0.0038 -0.004 179.9963 -179.9985 0.0019 0.0033 -179.9963 -179.9963 0.0034 0.0061 -179.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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= 6555 NPrTT= 34828 LenC2= 5847 LenP2D= 20038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.88D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00545 0.01486 0.01607 0.01658 0.01680 0.01720 0.01902 0.01943 0.01959 0.02020 0.02067 0.02069 0.02110 0.02121 0.02154 0.02215 0.02240 0.09508 0.09836 0.14635 0.15389 0.15993 0.16000 0.16015 0.16078 0.18125 0.22109 0.22451 0.23592 0.23863 0.24078 0.24918 0.24939 0.25000 0.25003 0.25103 0.25298 0.33058 0.33430 0.33531 0.33995 0.34080 0.34191 0.34899 0.35769 0.37188 0.39111 0.40007 0.40951 0.41109 0.42000 0.47786 0.47984 0.48873 0.49402 0.49567 0.52035 0.62956 0.76467 0.95255 0.95825 0.96282 RFO step: Lambda=-1.16457785D-05. 1 2 3 0.00130422 0.00000268 0.00000000 0.00000272 0.00000121 0.00000121 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 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 2.63493 1.86987 2.43878 2.43949 2.43735 2.43991 2.82864 2.80742 2.75607 2.73637 2.71557 2.70104 2.70281 2.63925 2.62995 2.06741 2.63533 2.05699 2.63999 2.07325 2.68889 2.68587 2.06442 2.06478 1.95243 2.14010 2.05773 2.08533 2.16519 2.05597 2.06202 2.01821 2.06101 2.20397 2.08893 2.11609 2.07816 2.15063 1.99650 2.13605 2.08719 2.10776 2.08823 2.11783 2.07666 2.08869 2.09907 2.07246 2.11165 2.07440 2.08034 2.12845 2.10113 2.09240 2.08966 2.17389 2.01349 2.09581 2.08296 2.11859 2.08163 0.00001 -3.14156 -3.13970 0.00194 -0.00497 3.13667 -3.14128 0.00024 0.00017 -3.14149 3.14143 -0.00006 0.00002 -3.14146 -3.14155 -0.00001 -0.00017 3.14137 -0.00017 3.14158 -3.14155 0.00020 0.00012 -3.14142 -3.14158 0.00007 0.00011 -3.14156 -3.14138 0.00014 3.14158 0.00000 0.00003 -3.14154 3.14141 -0.00012 -0.00024 3.14142 0.00017 -3.14134 -3.14158 0.00009 3.14153 -0.00009 0.00002 3.14159 -3.14155 -0.00003 -0.00003 3.14149 3.14159 0.00002 -0.00002 3.14159 0.00065 0.00018 0.00035 0.00049 0.00019 0.00020 -0.00025 0.00008 -0.00005 -0.00016 0.00014 0.00029 0.00037 0.00003 0.00012 -0.00003 0.00028 0.00000 0.00032 0.00005 0.00002 0.00038 0.00000 0.00000 0.00056 0.00134 -0.00073 -0.00061 0.00100 -0.00050 -0.00050 0.00005 0.00017 -0.00022 -0.00013 -0.00004 0.00018 -0.00024 0.00010 0.00014 0.00002 -0.00003 0.00000 -0.00007 -0.00002 0.00010 0.00006 -0.00003 -0.00003 -0.00001 -0.00007 0.00007 0.00004 0.00002 -0.00005 0.00001 0.00023 -0.00025 -0.00006 0.00007 -0.00001 0.00000 0.00000 -0.00033 -0.00033 0.00031 0.00032 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00053 -0.00016 0.00003 -0.00003 -0.00007 -0.00171 -0.00117 -0.00022 0.00020 0.00002 0.00044 0.00012 0.00017 0.00001 -0.00007 -0.00005 0.00013 -0.00022 -0.00028 0.00005 0.00064 0.00008 -0.00003 0.00237 0.00145 -0.00140 -0.00006 0.00166 -0.00079 -0.00089 0.00043 -0.00025 -0.00018 -0.00011 -0.00025 0.00036 -0.00003 0.00020 -0.00017 0.00047 -0.00010 -0.00037 0.00029 -0.00014 -0.00015 0.00009 -0.00005 -0.00004 0.00054 0.00007 -0.00061 -0.00030 0.00027 0.00003 -0.00056 0.00036 0.00020 0.00021 0.00026 -0.00047 0.00001 0.00000 0.00035 0.00032 -0.00053 -0.00055 0.00198 0.00203 -0.00010 -0.00006 0.00007 0.00005 0.00006 0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00003 -0.00009 -0.00005 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00006 0.00001 0.00007 0.00002 -0.00002 -0.00006 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00006 0.00002 0.00001 0.00003 0.00003 0.00096 -0.00032 0.00043 0.00026 0.00017 0.00025 0.00242 0.00227 0.00016 -0.00019 0.00047 0.00018 0.00064 -0.00018 0.00010 -0.00001 0.00060 -0.00028 0.00071 0.00042 -0.00001 0.00019 -0.00016 0.00001 0.00029 0.00258 -0.00099 -0.00154 0.00150 -0.00078 -0.00072 -0.00043 0.00059 -0.00016 -0.00021 0.00019 0.00002 -0.00006 -0.00029 0.00035 -0.00038 -0.00020 0.00058 -0.00047 0.00011 0.00036 0.00018 -0.00013 -0.00005 -0.00053 -0.00028 0.00081 0.00056 0.00020 -0.00076 0.00071 0.00015 -0.00086 -0.00034 0.00004 0.00030 0.00000 -0.00001 -0.00393 -0.00400 0.00368 0.00361 -0.00201 -0.00197 0.00022 0.00026 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 0.00007 0.00002 0.00010 0.00014 0.00010 0.00011 0.00007 -0.00007 -0.00005 0.00001 0.00003 0.00002 0.00008 -0.00006 0.00000 0.00007 0.00006 0.00000 -0.00001 0.00010 0.00006 0.00008 0.00004 -0.00015 -0.00012 -0.00012 -0.00009 0.00004 0.00005 -0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00006 -0.00004 -0.00005 0.00103 0.00021 0.00027 0.00029 0.00014 0.00018 0.00071 0.00110 -0.00006 0.00002 0.00049 0.00062 0.00077 -0.00001 0.00011 -0.00007 0.00055 -0.00015 0.00050 0.00014 0.00004 0.00083 -0.00008 -0.00002 0.00266 0.00402 -0.00239 -0.00161 0.00317 -0.00156 -0.00161 0.00000 0.00034 -0.00034 -0.00032 -0.00006 0.00038 -0.00009 -0.00009 0.00018 0.00009 -0.00030 0.00021 -0.00018 -0.00003 0.00021 0.00027 -0.00018 -0.00009 0.00001 -0.00021 0.00020 0.00027 0.00046 -0.00073 0.00016 0.00051 -0.00066 -0.00013 0.00031 -0.00017 0.00000 0.00000 -0.00358 -0.00367 0.00315 0.00305 -0.00002 0.00006 0.00012 0.00021 0.00007 -0.00002 0.00003 -0.00006 -0.00007 0.00003 -0.00003 0.00007 0.00011 0.00002 0.00007 -0.00002 -0.00012 -0.00011 -0.00003 -0.00002 -0.00002 0.00005 -0.00011 -0.00005 0.00010 0.00007 0.00000 -0.00003 0.00016 0.00007 0.00015 0.00006 -0.00017 -0.00018 -0.00008 -0.00009 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00009 -0.00004 -0.00004 -0.00001 -0.00002 2.63596 1.87007 2.43905 2.43978 2.43749 2.44009 2.82935 2.80852 2.75600 2.73639 2.71606 2.70167 2.70358 2.63924 2.63007 2.06734 2.63588 2.05684 2.64048 2.07339 2.68893 2.68670 2.06433 2.06476 1.95509 2.14413 2.05534 2.08372 2.16836 2.05441 2.06041 2.01821 2.06134 2.20363 2.08861 2.11603 2.07854 2.15054 1.99641 2.13624 2.08729 2.10746 2.08844 2.11765 2.07663 2.08890 2.09934 2.07229 2.11155 2.07441 2.08013 2.12865 2.10140 2.09287 2.08892 2.17404 2.01400 2.09515 2.08283 2.11890 2.08146 0.00002 -3.14156 3.13991 -0.00173 -0.00182 3.13972 -3.14131 0.00030 0.00029 -3.14129 3.14150 -0.00008 0.00006 -3.14152 3.14156 0.00002 -0.00020 3.14145 -0.00006 -3.14158 -3.14148 0.00018 -0.00001 -3.14153 3.14157 0.00005 0.00009 -3.14152 -3.14149 0.00009 -3.14151 0.00007 0.00003 -3.14157 3.14156 -0.00005 -0.00009 3.14148 0.00000 -3.14152 3.14153 0.00000 3.14157 -0.00004 -0.00001 3.14157 -3.14156 -0.00004 0.00005 3.14158 3.14155 -0.00002 -0.00003 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001336 0.000244 0.006149 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076785e-05 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 8 9 9 10 11 11 12 12 13 13 14 15 15 17 16 23 6 6 7 7 10 14 9 10 12 11 13 15 14 18 17 19 16 20 17 16 21 22 1.3943 0.9895 1.2905 1.2909 1.2898 1.2911 1.4968 1.4856 1.4584 1.448 1.437 1.4293 1.4303 1.3966 1.3917 1.094 1.3946 1.0885 1.397 1.0971 1.4229 1.4213 1.0924 1.0926 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 16 2 2 3 4 4 5 9 9 10 8 8 11 6 6 8 9 9 14 8 8 17 9 9 16 7 7 11 10 10 16 1 1 13 12 12 14 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 3 10 10 5 14 14 10 12 12 11 13 13 8 15 15 14 18 18 17 19 19 16 20 20 11 17 17 16 21 21 13 15 15 14 22 22 111.8659 122.6188 117.8993 119.4806 124.0564 117.7985 118.1451 115.6352 118.0869 126.2779 119.687 121.2432 119.0699 123.222 114.3911 122.3869 119.5874 120.7658 119.6468 121.3427 118.9839 119.6734 120.268 118.7435 120.9885 118.8542 119.1946 121.9513 120.3858 119.8858 119.7285 124.5545 115.3645 120.081 119.3448 121.3864 119.2689 -DE/DX = 0.0006|-DE/DX = 0.0013|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 23 23 2 2 3 3 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 6 6 8 8 9 9 18 18 8 8 19 19 9 9 20 20 7 7 11 11 10 10 21 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 10 10 10 10 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 16 16 16 13 15 8 15 8 15 11 17 11 17 11 13 11 13 6 15 6 15 17 19 17 19 14 18 14 18 16 20 16 20 16 21 16 21 7 17 7 17 14 22 14 22 1 15 1 15 12 22 12 22 1 13 1 0.0007 -179.9979 180.1087 0.1114 -0.2848 179.7179 -179.9822 0.014 0.0095 -179.9943 179.9905 -0.0032 0.0014 -179.9923 180.0022 -0.0007 -0.0097 179.9874 -0.0098 -180.0005 -179.9977 0.0117 0.0067 -179.9901 180.0005 0.0038 0.0062 -179.9984 -179.9876 0.0078 -180.0009 0.0003 0.0018 -179.9971 179.9893 -0.0068 -0.0139 179.99 0.01 -179.9855 180.0006 0.005 179.9964 -0.0051 0.0011 179.9996 -179.9976 -0.002 -0.0016 179.9941 179.9998 0.0012 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 0 228.11739999999986 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777525 0.000000 5.872624 2.155644 0.000000 8.413460 8.364324 6.737624 0.000000 7.441415 8.625154 7.439832 2.164562 0.000000 4.765945 1.220052 1.217545 7.158489 7.513700 0.000000 7.372800 7.869576 6.486332 1.217897 1.220377 6.704949 0.000000 4.192395 3.637578 2.869040 4.974057 4.990054 2.574256 4.301878 0.000000 3.707064 4.761450 4.286817 4.742433 4.157189 3.847828 3.790680 1.427595 0.000000 3.608936 2.311401 2.344496 6.399000 6.391429 1.494618 5.741766 1.441201 2.450701 0.000000 4.895969 6.060137 5.240244 3.556279 2.729447 5.040947 2.476843 2.468563 1.428551 3.765128 0.000000 5.621135 4.260165 2.726344 4.113509 4.726275 3.047786 3.762476 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85945 0.94847 0.89340 1.17212 0.98792 1.30954 0.39650 0.19281 0.51717 1.13260 0.85892 0.98276 0.90851 0.92613 1.37792 1.04587 0.16336 0.42185 0.35021 1.13258 0.85894 0.98066 0.90910 1.26439 1.04746 1.04641 0.34909 0.23465 0.35907 1.13260 0.85892 0.98336 0.90532 1.25195 1.05656 1.04039 0.35229 0.23947 0.35019 1.13260 0.85893 0.98234 0.90500 1.31781 0.98684 1.04545 0.39611 0.20261 0.35362 1.15950 0.83052 0.90075 0.56307 0.98420 1.01030 0.98589 0.07367 0.16307 0.28960 1.15950 0.83052 0.90121 0.56002 1.03308 0.96762 0.98271 0.19066 0.04962 0.29261 1.17429 0.81378 0.75236 0.46527 0.90624 0.93206 0.79201 -0.09362 -0.14665 0.20788 1.17432 0.81377 0.75472 0.44207 0.92594 0.91824 0.77809 -0.18907 -0.35611 0.20873 1.17435 0.81378 0.76206 0.38992 0.91874 0.82173 0.84430 -0.15568 -0.03807 0.22963 1.17432 0.81391 0.74983 0.60257 0.92233 0.96051 0.75186 0.18037 0.21754 0.21787 1.17435 0.81395 0.75316 0.56145 0.93010 0.96130 0.73744 0.00964 0.13841 0.22235 1.17426 0.81400 0.74357 0.57114 0.91873 0.93678 0.80453 0.20584 0.22462 0.25763 1.17437 0.81389 0.76758 0.37137 0.78455 0.96634 0.83575 -0.04132 -0.27635 0.22381 1.17433 0.81396 0.75271 0.61445 0.97686 0.90721 0.74655 0.17058 0.16857 0.20097 1.17439 0.81397 0.77581 0.28826 0.90863 0.84304 0.80861 -0.09520 -0.06894 0.19536 1.17435 0.81399 0.75113 0.57891 0.95187 0.92872 0.75019 0.13248 0.12217 0.21770 0.50597 0.20185 0.50105 0.18888 0.51447 0.22905 0.49609 0.19019 0.50527 0.20482 0.47831 0.15244 -1.7329 -4.7657 0.0007 5.0710 -130.7219 -86.3848 -95.6874 11.1381 0.0009 -0.0049 -26.4572 17.8800 8.5773 11.1381 0.0009 -0.0049 -74.2554 -84.2288 0.0479 1.1653 -15.0142 0.0123 2.3860 5.9082 0.0335 -0.0124 -4851.0084 -1255.9576 -92.5500 76.8831 0.1567 181.5362 0.0580 0.0930 0.1008 -1028.0733 -646.2070 -276.4127 -0.0337 -0.0058 -12.8619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.824831 0.000000 5.993144 2.264530 0.000000 8.532999 8.566480 6.890255 0.000000 7.480937 8.797427 7.611065 2.279426 0.000000 4.804589 1.290548 1.290922 7.291371 7.628082 0.000000 7.412839 8.005643 6.598673 1.289791 1.291143 6.776070 0.000000 4.281805 3.729220 2.926817 5.052252 5.068241 2.590828 4.324970 0.000000 3.760706 4.847290 4.372446 4.816090 4.196655 3.872306 3.793860 1.458449 0.000000 3.674335 2.390373 2.410174 6.489237 6.460888 1.496849 5.768773 1.448025 2.459921 0.000000 4.935267 6.161538 5.337623 3.630387 2.767449 5.081645 2.477797 2.496980 1.429331 3.779962 0.000000 5.717956 4.403472 2.814697 4.177062 4.815032 3.119822 3.785124 1.437019 2.483055 2.573767 2.843023 0.000000 2.470943 4.986501 5.143557 6.075711 5.059906 4.319609 4.942023 2.517260 1.430265 2.827968 2.464796 3.805192 0.000000 6.172670 6.530385 5.228927 2.378631 2.384059 5.314672 1.485625 2.839371 2.438074 4.283451 1.391712 2.431935 3.735948 0.000000 2.379538 2.680704 3.616322 7.441546 7.026867 2.432647 6.553049 2.492757 2.830336 1.396631 4.259419 3.840059 2.441765 5.107737 0.000000 1.394345 4.100572 4.844312 7.266283 6.426011 3.765329 6.206534 2.891166 2.451858 2.445162 3.746185 4.325897 1.397021 4.889400 1.421303 0.000000 6.520879 5.793544 4.145520 2.783035 3.666649 4.512862 2.508773 2.468724 2.850663 3.831134 2.461180 1.394556 4.280708 1.422899 4.959347 5.143173 0.000000 5.075215 7.046997 6.388717 3.952900 2.417292 6.040596 2.672875 3.496026 2.199926 4.658294 1.094029 3.936743 2.701738 2.154077 4.897443 4.094684 3.445499 0.000000 6.343230 4.076174 2.086200 4.828151 5.777008 2.809245 4.659014 2.183074 3.470021 2.829466 3.931521 1.088514 4.691637 3.420497 4.216404 4.983642 2.152355 5.025170 0.000000 2.760583 6.053333 6.224392 6.246068 4.847092 5.416526 5.013829 3.499512 2.181402 3.925002 2.667853 4.663826 1.097116 4.055095 3.444187 2.175683 4.891474 2.437579 5.627388 0.000000 2.579190 2.279718 3.881373 8.491405 8.119248 2.592713 7.632646 3.476851 3.922771 2.159740 5.351801 4.729299 3.427514 6.177416 1.092443 2.180244 5.937974 5.970826 4.930489 4.343911 0.000000 7.602117 6.487798 4.588204 2.439007 3.985553 5.197910 2.703693 3.466391 3.942832 4.740584 3.436482 2.173887 5.372592 2.176858 5.952772 6.219010 1.092634 4.325218 2.502516 5.958237 6.886846 0.000000 0.989491 5.779122 6.803993 8.576372 7.281891 5.666367 7.385511 4.788938 3.983481 4.423228 4.946579 6.197265 2.565777 6.277355 3.236738 1.987708 6.828176 4.869275 6.934698 2.435060 3.556844 7.920703 0.000000 0.7960329 0.2874449 0.2111863 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= 175 175 175 175 175 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 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= 6555 NPrTT= 34828 LenC2= 5817 LenP2D= 19890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.574058890608 -868.744957514384 -0.170898623776 -869.007321943334 -0.262364428950 -868.972801108009 0.034520835325 -869.016686627457 -0.043885519447 -869.053698580692 -0.037011953236 -869.054625569369 -0.000926988676 -869.054855282125 -0.000229712756 -869.054920547585 -0.000065265461 -869.054954450473 -0.000033902888 -869.055030397916 -0.000075947442 -869.055030101517 0.000000296398 -869.055030607530 -0.000000506013 -869.055030595450 0.000000012080 -869.055030674348 -0.000000078898 -869.055030678242 -0.000000003894 -869.055030678582 -0.000000000340 -869.055030678604 -0.000000000023 -869.055030678591 0.000000000013 -869.055030679 19 8.665868793790e+02 -4.301880262360e+03 1.432101246645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81778881e-01 -1.87498710e+00 2.66986322e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010497380 -0.024378474 0.000005861 -0.095156803 -0.005033415 0.000053142 0.048141106 0.084291114 -0.000052144 0.050570472 0.083056008 0.000037436 0.035298505 -0.089365577 -0.000030809 0.031092987 -0.066493902 -0.000010378 -0.072145368 0.002803329 -0.000010070 -0.006512304 0.015681135 -0.000004514 0.007232565 -0.013153093 0.000002620 0.010783023 -0.000701861 0.000003725 -0.002883608 -0.012845486 0.000001963 -0.012045936 0.016234621 -0.000003798 0.011669458 0.005496039 0.000001671 -0.005633712 0.011062393 -0.000000713 -0.007439959 -0.012283277 0.000005892 -0.011721285 0.013892334 -0.000004803 0.020581324 0.000834569 0.000002636 0.000458961 0.002290855 -0.000001718 0.004046480 -0.008905499 0.000004531 0.002035321 -0.004786451 0.000000449 0.006504654 0.001204256 -0.000000725 -0.001264449 -0.002035455 0.000001447 -0.003114051 0.003135836 -0.000001702 0.095156803 0.027236782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -869.082836654130 -869.083020222806 -0.000183568675 -869.082922698551 0.000097524254 -869.083023237648 -0.000100539097 -869.083034275108 -0.000011037460 -869.083081915586 -0.000047640478 -869.083080761364 0.000001154222 -869.083082051780 -0.000001290416 -869.083082212844 -0.000000161064 -869.083082289047 -0.000000076203 -869.083082312028 -0.000000022981 -869.083082312503 -0.000000000475 -869.083082312611 -0.000000000108 -869.083082312682 -0.000000000071 -869.083082312683 -0.000000000001 -869.083082313 15 8.653808699731e+02 -4.264679419835e+03 1.414341676496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.42348 -0.29040 -0.26697 -0.71361 0.01181 0.41118 -0.24314 0.13379 -0.00628 -0.28916 0.09106 0.08009 0.06548 -0.19052 0.02853 0.01854 0.05864 0.34484 -0.11327 0.01538 -0.01229 0.04577 0.04323 0.02194 -0.03184 -0.05330 0.00395 0.02349 0.01545 0.00530 0.00074 -0.00611 0.00021 -0.00361 -0.00424 0.00306 -0.00457 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85943 0.95002 0.89917 1.16401 0.98105 1.31114 0.39885 0.19568 0.52123 1.13276 0.85881 0.99205 0.93163 0.87363 1.37038 1.04211 0.18156 0.44134 0.36783 1.13275 0.85883 0.99024 0.93273 1.25969 0.99219 1.03908 0.37739 0.24607 0.37528 1.13277 0.85881 0.99292 0.92997 1.22575 1.02522 1.03225 0.36768 0.26136 0.36631 1.13276 0.85882 0.99186 0.92906 1.30900 0.93689 1.03952 0.41730 0.21728 0.36999 1.15968 0.83046 0.89453 0.65055 0.95838 0.98041 0.96496 0.07721 0.14992 0.31010 1.15967 0.83046 0.89501 0.64632 1.00474 0.94268 0.96101 0.17684 0.05011 0.31219 1.17434 0.81381 0.75198 0.48509 0.89902 0.92129 0.78518 -0.11050 -0.15561 0.20973 1.17435 0.81380 0.75368 0.46205 0.92219 0.90933 0.77574 -0.18250 -0.35644 0.21232 1.17439 0.81384 0.76067 0.40943 0.90613 0.81495 0.84363 -0.16313 -0.05338 0.22869 1.17434 0.81391 0.75137 0.61146 0.92043 0.95905 0.74519 0.17338 0.21200 0.21654 1.17437 0.81397 0.75472 0.56833 0.91952 0.96085 0.73471 0.02560 0.14124 0.22317 1.17430 0.81400 0.74500 0.58730 0.91328 0.93430 0.79019 0.20077 0.21565 0.25627 1.17439 0.81393 0.76750 0.37350 0.77587 0.96355 0.83537 -0.07311 -0.26272 0.22202 1.17434 0.81396 0.75449 0.60911 0.98190 0.90319 0.74176 0.16869 0.16581 0.20242 1.17442 0.81399 0.77338 0.31046 0.90019 0.83709 0.80492 -0.08578 -0.06508 0.19812 1.17437 0.81401 0.75308 0.58132 0.94572 0.92854 0.74380 0.12770 0.11389 0.21719 0.50590 0.19624 0.50580 0.18023 0.51126 0.23503 0.49885 0.18326 0.50563 0.20092 0.48084 0.14944 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 O N N C C C C C C C C C C H H H H H H -0.412889 -0.192110 -0.204258 -0.193031 -0.202480 0.023796 0.020965 0.225675 0.515460 0.264791 -0.577669 -0.316485 -0.631064 0.409690 -0.515680 0.338282 -0.399598 0.297857 0.313969 0.253707 0.317897 0.293453 0.369721 0.00000 -6.10327301e-01 -1.95081607e+00 -2.47716962e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5513 -4.9585 -0.0063 5.1955 -134.4977 -86.9971 -96.3618 12.4406 0.0115 -0.0284 -28.5455 18.9551 9.5904 12.4406 0.0115 -0.0284 -77.1202 -86.0849 0.0395 6.7476 -15.6959 -0.0333 2.6702 5.4751 -0.0263 0.0550 -5063.9952 -1293.9877 -93.5445 99.4678 0.1596 199.2525 -0.2861 0.1171 0.0273 -1069.2403 -670.9469 -284.2996 -0.1021 0.1178 -9.2625 0 -869.0830823 3.113E-9 2.962E-4 -21.2228995,14.0926853,7.1302142,9.2493178,0.0085525,-0.0211512 C01[X(C10H6N2O5)] -0.6103273 -1.9508161 -0.0024772 @ -0.000007800 -0.000396273 0.000001465 -0.000299594 -0.000871588 -0.000310586 0.000932637 0.000046415 -0.000294926 -0.000399628 0.000507460 -0.000006761 -0.000492393 -0.000413272 -0.000006104 -0.000369178 0.000691141 0.000859958 0.000974410 -0.000068453 0.000013330 -0.000030435 -0.000189494 -0.000031232 -0.000089756 0.000144703 0.000001731 -0.000088888 0.000110150 -0.000207430 0.000282004 -0.000024381 -0.000000017 -0.000267847 0.000287426 -0.000001333 0.000002759 -0.000082545 -0.000008547 -0.000087711 0.000058102 0.000004946 0.000002013 0.000437453 -0.000039476 -0.000173125 0.000151314 0.000023695 0.000304046 0.000022889 -0.000003397 -0.000024227 0.000023205 0.000007658 -0.000054951 -0.000025109 0.000004760 0.000027059 -0.000043068 -0.000000859 0.000002898 -0.000037451 -0.000001832 0.000026783 -0.000026195 -0.000005587 -0.000169077 -0.000302428 0.000000543 228.11739999999986 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000285924 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3354.inp" -scrdir="/scratch/" chk=000285924-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 000285924 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 16 14 14 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000968 0.000294 0.006057 0.001727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.064931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.8737954644 182 432 182 60 60 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 0 228.11739999999986 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.824832 0.000000 5.993144 2.264530 0.000000 8.532999 8.566480 6.890255 0.000000 7.480936 8.797427 7.611065 2.279427 0.000000 4.804590 1.290548 1.290922 7.291371 7.628082 0.000000 7.412839 8.005644 6.598674 1.289792 1.291142 6.776070 0.000000 4.281805 3.729221 2.926818 5.052252 5.068241 2.590828 4.324970 0.000000 3.760706 4.847291 4.372446 4.816089 4.196655 3.872307 3.793860 1.458448 0.000000 3.674335 2.390374 2.410174 6.489236 6.460887 1.496850 5.768773 1.448025 2.459920 0.000000 4.935267 6.161539 5.337623 3.630387 2.767449 5.081645 2.477798 2.496979 1.429331 3.779962 0.000000 5.717956 4.403472 2.814697 4.177061 4.815032 3.119822 3.785125 1.437019 2.483055 2.573767 2.843023 0.000000 2.470943 4.986502 5.143557 6.075711 5.059905 4.319609 4.942023 2.517260 1.430266 2.827968 2.464796 3.805193 0.000000 6.172670 6.530385 5.228928 2.378630 2.384059 5.314673 1.485625 2.839371 2.438074 4.283451 1.391712 2.431935 3.735949 0.000000 2.379537 2.680704 3.616322 7.441545 7.026867 2.432648 6.553049 2.492757 2.830336 1.396631 4.259419 3.840059 2.441766 5.107737 0.000000 1.394345 4.100572 4.844312 7.266282 6.426011 3.765329 6.206534 2.891166 2.451858 2.445162 3.746185 4.325897 1.397021 4.889401 1.421303 0.000000 6.520879 5.793544 4.145520 2.783034 3.666648 4.512862 2.508773 2.468724 2.850663 3.831133 2.461180 1.394556 4.280708 1.422899 4.959347 5.143173 0.000000 5.075215 7.046998 6.388717 3.952900 2.417291 6.040596 2.672875 3.496026 2.199926 4.658294 1.094029 3.936743 2.701738 2.154077 4.897443 4.094684 3.445499 0.000000 6.343230 4.076174 2.086200 4.828150 5.777008 2.809245 4.659015 2.183074 3.470021 2.829465 3.931521 1.088514 4.691637 3.420496 4.216404 4.983642 2.152355 5.025170 0.000000 2.760582 6.053333 6.224393 6.246068 4.847092 5.416527 5.013829 3.499511 2.181402 3.925002 2.667853 4.663826 1.097116 4.055095 3.444187 2.175683 4.891474 2.437580 5.627388 0.000000 2.579190 2.279718 3.881372 8.491404 8.119247 2.592713 7.632645 3.476851 3.922771 2.159740 5.351800 4.729298 3.427514 6.177416 1.092443 2.180244 5.937973 5.970826 4.930488 4.343911 0.000000 7.602117 6.487798 4.588204 2.439006 3.985553 5.197911 2.703693 3.466391 3.942832 4.740584 3.436482 2.173887 5.372592 2.176858 5.952772 6.219010 1.092634 4.325218 2.502517 5.958238 6.886846 0.000000 0.989491 5.779122 6.803992 8.576372 7.281891 5.666367 7.385511 4.788937 3.983481 4.423228 4.946579 6.197264 2.565777 6.277355 3.236738 1.987708 6.828176 4.869275 6.934697 2.435060 3.556845 7.920703 0.000000 C10H6N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:17,12,11,13,15,9,14,16,8,10,7,6,1,4,5,2,3/E:(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:23OO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s2s3;s4s5;;s8;s6s8;s9;s8;s9;s7s11;s10;s1s13s15;s12s14;s11;s12;s13;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7960328 0.2874449 0.2111863 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= 6555 NPrTT= 34828 LenC2= 5817 LenP2D= 19890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -868.562397145596 -868.736102994856 -0.173705849260 -869.010260946900 -0.274157952044 -868.153313387683 0.856947559217 -868.987956316654 -0.834642928970 -869.074528121595 -0.086571804941 -869.080442542749 -0.005914421155 -869.082406586828 -0.001964044078 -869.083007203950 -0.000600617123 -869.083052249482 -0.000045045532 -869.083057103979 -0.000004854497 -869.083086990143 -0.000029886164 -869.083086631260 0.000000358883 -869.083086962354 -0.000000331094 -869.083087166423 -0.000000204069 -869.083087242535 -0.000000076112 -869.083087247835 -0.000000005300 -869.083087248313 -0.000000000479 -869.083087248597 -0.000000000283 -869.083087248641 -0.000000000044 -869.083087248612 0.000000000029 -869.083087249 21 8.653808337429e+02 -4.264679339075e+03 1.414341622619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740770. 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= 16653 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= 1.02D-14 1.39D-09 XBig12= 1.09D+03 1.58D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.02D-14 1.39D-09 XBig12= 7.06D+02 8.26D+00. 69 vectors produced by pass 2 Test12= 1.02D-14 1.39D-09 XBig12= 1.73D+00 1.33D-01. 69 vectors produced by pass 3 Test12= 1.02D-14 1.39D-09 XBig12= 2.65D-03 6.14D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.39D-09 XBig12= 7.03D-07 8.48D-05. 25 vectors produced by pass 5 Test12= 1.02D-14 1.39D-09 XBig12= 7.36D-11 8.85D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.39D-09 XBig12= 2.04D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 369 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.735 11.395 180.205 0.005 0.003 52.293 596.574 60.176 498.569 -0.061 -0.033 77.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1156.900S 2018-03-28T10:38:42.000+02:00 -18.83765 -18.81739 -18.81584 -18.81511 -18.81422 -14.23013 -14.22536 -10.02192 -10.00662 -9.99485 -9.97823 -9.97690 -9.96337 -9.96275 -9.96053 -9.95156 -9.94589 -1.12812 -1.12440 -1.01905 -0.97086 -0.96893 -0.85631 -0.81804 -0.77256 -0.75325 -0.72247 -0.67329 -0.67022 -0.61468 -0.58291 -0.57935 -0.53759 -0.51795 -0.50642 -0.48821 -0.48648 -0.48307 -0.47970 -0.46377 -0.45524 -0.44263 -0.43166 -0.42118 -0.41307 -0.40467 -0.38017 -0.37554 -0.35687 -0.34720 -0.32369 -0.30278 -0.28617 -0.28207 -0.27409 -0.27046 -0.26461 -0.25322 -0.25156 -0.23959 -0.16233 -0.15275 -0.09720 -0.07821 -0.04887 -0.00689 0.01511 0.03396 0.03832 0.06678 0.08744 0.09763 0.11427 0.11553 0.12265 0.13570 0.14320 0.14596 0.15598 0.17466 0.18270 0.19342 0.21034 0.21914 0.22281 0.23384 0.25040 0.25561 0.26003 0.26408 0.28039 0.29317 0.30211 0.30990 0.31031 0.31890 0.31960 0.32901 0.33828 0.34529 0.35268 0.35836 0.36503 0.37390 0.37875 0.38884 0.40046 0.42535 0.46002 0.46733 0.47159 0.47355 0.49340 0.49823 0.51009 0.52535 0.53115 0.53951 0.54869 0.55166 0.56959 0.59697 0.60086 0.62008 0.64111 0.65230 0.65247 0.65555 0.68546 0.68978 0.70136 0.71399 0.71799 0.72603 0.73397 0.75273 0.78999 0.81035 0.83559 0.85033 0.87343 0.90453 0.91341 0.93543 0.95054 0.98343 1.00687 1.02368 1.05192 1.05472 1.07656 1.12765 1.14116 1.24823 1.25828 1.32075 1.32841 1.36210 1.37914 1.42092 1.53399 1.54765 1.68346 1.73922 1.76061 22.18638 22.42370 22.50710 22.54319 22.56795 22.63995 22.65446 22.68694 22.71740 22.74333 31.32271 31.32935 41.43454 41.43639 41.47454 41.54043 41.54845 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 O N N C C C C C C C C C C H H H H H H -0.412887 -0.192110 -0.204257 -0.193028 -0.202477 0.023794 0.020959 0.225603 0.515426 0.264838 -0.577664 -0.316412 -0.631083 0.409682 -0.515661 0.338292 -0.399598 0.297852 0.313961 0.253705 0.317888 0.293455 0.369721 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 16 17 O O O O O N N C C C C C C C C C C -0.043166 -0.192110 -0.204257 -0.193028 -0.202477 0.023794 0.020959 0.225603 0.515426 0.264838 -0.279811 -0.002451 -0.377378 0.409682 -0.197773 0.338292 -0.106143 0.00000 5.81400426e-01 1.95965337e+00 -2.47765231e-03 2.48735369e+02 1.13949064e+01 1.80205004e+02 4.98632614e-03 2.53386222e-03 5.22929902e+01 -32.0148 -8.2690 -4.7697 -1.4777 -0.0005 -0.0003 -0.0002 48.2906 69.7673 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 -31.7978 48.2639 69.7614 103.8993 144.9855 171.3339 218.2697 252.0396 275.7744 305.5913 311.7400 361.3304 387.4084 415.7805 423.8676 452.2737 490.2084 511.7110 543.5629 548.2875 614.6528 632.1623 644.0166 701.8404 703.9177 725.8808 744.8788 775.2723 778.0286 858.7454 863.8978 894.0202 939.4452 948.7587 957.5023 1000.6862 1013.2760 1087.5621 1125.8370 1145.3748 1167.4753 1188.4813 1205.0279 1220.3074 1256.9104 1286.3322 1329.5812 1371.8865 1378.2459 1408.8616 1433.1434 1436.8693 1459.1034 1529.6311 1589.9673 1608.1046 1635.2027 3127.8929 3166.7789 3184.9250 3191.9779 3221.2739 3584.0578 15.2183 13.8126 8.4358 5.2732 11.2290 5.6623 10.3529 5.2016 8.0651 4.3553 11.0198 8.7952 1.1393 8.5405 3.8265 7.6173 7.7123 4.1378 5.5916 5.5065 2.9129 7.5133 7.5936 5.3821 7.5825 9.5951 7.4741 3.3968 7.5892 1.3855 1.6869 7.2426 1.4694 1.6137 6.1685 4.1200 1.3257 2.0883 1.5658 1.5473 1.5107 7.7782 2.2444 3.2109 2.2752 2.0442 2.2834 8.3019 8.4594 7.4053 4.5088 4.1597 3.3087 5.0897 8.1530 6.5108 7.3179 1.0925 1.0924 1.0915 1.0919 1.0938 1.0663 0.0091 0.0190 0.0242 0.0335 0.1391 0.0979 0.2906 0.1947 0.3614 0.2396 0.6310 0.6766 0.1007 0.8699 0.4051 0.9180 1.0919 0.6384 0.9734 0.9753 0.6484 1.7690 1.8556 1.5620 2.2136 2.9787 2.4433 1.2029 2.7067 0.6020 0.7417 3.4107 0.7641 0.8558 3.3320 2.4308 0.8020 1.4553 1.1694 1.1959 1.2132 6.4731 1.9202 2.8172 2.1177 1.9928 2.3783 9.2058 9.4676 8.6603 5.4562 5.0600 4.1503 7.0164 12.1435 9.9201 11.5287 6.2976 6.4548 6.5231 6.5548 6.6873 8.0701 0.0428 0.7814 4.3508 0.0033 5.0782 0.8602 0.2788 0.1901 2.3773 0.0376 1.4471 1.2085 151.7948 7.8347 2.1271 0.8470 8.2663 28.0579 0.6176 8.1451 5.5029 12.3322 5.4359 7.4511 5.4263 32.4682 37.9126 4.4523 10.4875 43.5606 8.0010 13.1738 29.3472 32.1980 10.1668 27.9109 0.0807 44.0436 71.6392 231.9828 23.5499 361.2514 56.1240 250.2417 11.5699 14.5883 5.3919 52.0449 223.0014 0.8884 10.6968 19.0880 34.4545 27.8005 12.9203 111.8552 31.7424 8.6705 2.3697 6.4140 14.8600 7.5598 73.2556 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.68 0.00 0.00 -0.67 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.54 0.00 0.00 -0.66 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 0.22 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.18 0.00 0.00 0.35 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 0.11 0.00 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