Gaussian 09 GINC-KIMIK2019 CBGUSER 000289736 EM64L-G09RevD.01 13-Apr-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 218.14729999999992 0 1 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4360.inp" -scrdir="/scratch/" chk=000289736.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 3 3 8 16 17 7 9 12 8 18 10 11 19 11 20 21 13 22 14 23 15 24 16 17 1.219 1.2197 1.4839 1.1555 1.1557 1.4041 1.4077 1.4698 1.4003 1.0964 1.4028 1.3977 1.0927 1.3961 1.096 1.092 1.3448 1.0967 1.4575 1.096 1.3542 1.0998 1.4348 1.4339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 7 7 9 6 6 8 3 3 7 6 6 11 8 8 11 9 9 10 6 6 13 12 12 14 13 13 15 14 14 16 3 3 3 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 2 8 8 9 12 12 8 18 18 7 10 10 11 19 19 11 20 20 10 21 21 13 22 22 14 23 23 15 24 24 16 17 17 125.0999 117.4862 117.4139 119.4131 119.0003 121.5847 119.2239 121.1583 119.6163 119.1175 119.3098 121.5726 120.5973 119.8515 119.5494 118.805 119.9791 121.2159 120.3853 119.8806 119.734 123.6665 114.8802 121.4515 122.0622 121.2727 116.6631 123.8643 116.6832 119.4525 121.227 123.5591 115.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 4 5 4 5 16 17 16 17 15 15 15 15 24 1 24 1 -1 -1 -2 -2 179.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6029 179.9817 180.1671 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 1 1 2 2 9 9 12 12 7 7 12 12 7 7 9 9 6 6 18 18 3 3 7 7 6 6 19 19 8 8 20 20 6 6 22 22 12 12 23 23 13 13 24 24 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 7 10 7 10 8 18 8 18 11 19 11 19 13 22 13 22 3 10 3 10 11 20 11 20 10 21 10 21 9 21 9 21 14 23 14 23 15 24 15 24 16 17 16 17 -179.7569 0.3673 0.2998 -179.576 0.6144 -179.8257 -179.8885 -0.3286 -0.3634 179.1538 -179.8471 -0.3299 146.039 -33.4838 -34.4752 146.002 179.6964 -0.4308 0.1297 -179.9975 179.8542 -0.0628 -0.0184 -179.9354 -0.0893 179.9633 -179.6079 0.4446 0.2793 -179.7732 -179.8048 0.1427 179.9046 -0.6338 -0.6029 178.8587 -175.2927 4.7037 5.2222 -174.7814 -179.933 0.263 0.0707 -179.7333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5730 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00580 0.01277 0.01622 0.01640 0.01756 0.01935 0.02003 0.02047 0.02056 0.02066 0.02072 0.02100 0.02114 0.02128 0.02174 0.02664 0.02703 0.02866 0.06341 0.06979 0.07622 0.09236 0.15243 0.15944 0.15999 0.16000 0.16006 0.16028 0.16199 0.19925 0.21269 0.22022 0.22089 0.22147 0.23214 0.24323 0.24999 0.25009 0.25208 0.25332 0.27342 0.30737 0.33707 0.33985 0.34079 0.34109 0.34225 0.34486 0.34591 0.35094 0.37086 0.40079 0.40478 0.41109 0.41642 0.44858 0.45273 0.45570 0.46607 0.53086 0.55634 0.77540 0.95669 1.22796 1.30737 RFO step: Lambda=-7.30204652D-07. 1 2 3 0.00123885 0.00000212 0.00000000 0.00000168 0.00000005 0.00000005 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 2.43678 2.43825 2.81381 2.26185 2.26194 2.68747 2.70076 2.76885 2.65752 2.06850 2.66607 2.66052 2.06858 2.67035 2.06541 2.06786 2.60675 2.07918 2.72044 2.07357 2.63133 2.07490 2.71442 2.71962 2.17013 2.05621 2.05684 2.06567 2.06553 2.15199 2.08686 2.11793 2.07840 2.07109 2.07590 2.13619 2.11106 2.09530 2.07683 2.06013 2.08962 2.13344 2.10647 2.09054 2.08617 2.21196 2.01656 2.05466 2.12914 2.10710 2.04695 2.17640 2.06074 2.04605 2.11461 2.12122 2.04735 3.13834 3.12266 3.14637 3.14463 3.14121 -0.00023 0.00024 -3.14120 0.00033 -3.14115 3.14157 0.00009 -0.00035 3.14080 -3.14157 -0.00042 3.13830 -0.00287 -0.00366 3.13835 3.14157 -0.00018 -0.00013 3.14130 3.14147 -0.00007 0.00004 -3.14150 0.00021 3.14158 -3.14094 0.00043 -0.00006 -3.14142 3.14149 0.00012 3.14108 -0.00081 -0.00094 3.14035 3.14144 -0.00054 0.00014 3.14134 3.14157 -0.00044 0.00036 3.14154 -0.00017 -0.00017 0.00012 -0.00006 -0.00006 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00004 -0.00028 -0.00025 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 -0.00016 -0.00016 -0.00025 -0.00011 -0.00012 -0.00005 -0.00004 0.00015 0.00008 0.00004 0.00011 0.00006 0.00003 -0.00007 0.00003 0.00001 -0.00016 0.00004 0.00015 0.00003 -0.00011 0.00000 0.00010 0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00017 -0.00012 -0.00005 0.00010 0.00015 -0.00025 -0.00002 -0.00001 0.00002 0.00014 -0.00002 -0.00012 -0.00001 0.00006 -0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00013 -0.00010 -0.00002 -0.00012 0.00015 -0.00008 0.00003 0.00005 0.00024 0.00023 -0.00486 -0.00225 0.00021 0.00023 0.00021 0.00023 -0.00015 -0.00021 -0.00020 -0.00026 0.00028 0.00047 0.00033 0.00052 0.00135 0.00126 0.00130 0.00121 -0.00004 -0.00006 0.00001 -0.00001 0.00013 0.00015 0.00015 0.00017 -0.00019 -0.00017 -0.00038 -0.00036 -0.00002 -0.00004 -0.00004 -0.00006 0.00039 0.00048 0.00048 0.00057 0.00019 0.00051 0.00010 0.00042 0.00022 0.00014 -0.00010 -0.00018 -0.00009 -0.00008 0.00073 0.00011 0.00012 0.00007 0.00001 -0.00004 -0.00010 -0.00005 -0.00016 -0.00003 -0.00002 0.00011 -0.00003 0.00000 0.00009 -0.00003 -0.00010 -0.00002 0.00003 0.00000 -0.00006 0.00003 0.00004 0.00000 -0.00005 0.00003 -0.00002 -0.00001 -0.00021 0.00011 0.00010 -0.00015 -0.00018 0.00033 0.00003 0.00002 -0.00005 -0.00018 0.00007 0.00011 0.00000 -0.00005 0.00005 0.00003 -0.00002 -0.00001 0.00005 -0.00010 0.00006 -0.00002 0.00009 -0.00007 0.00017 0.00009 -0.00025 0.00106 -0.00086 0.00178 -0.00336 -0.00018 -0.00017 -0.00055 -0.00055 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00005 0.00016 -0.00004 0.00021 0.00000 0.00011 0.00010 0.00005 0.00004 -0.00009 -0.00006 -0.00008 -0.00006 0.00000 0.00012 0.00002 0.00014 0.00003 -0.00009 0.00000 -0.00012 -0.00022 -0.00024 -0.00001 -0.00002 -0.00016 -0.00047 -0.00015 -0.00046 -0.00050 0.00049 -0.00019 0.00080 -0.00025 -0.00024 0.00049 0.00000 0.00000 0.00002 -0.00003 0.00011 -0.00002 -0.00001 -0.00005 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00008 0.00001 0.00005 0.00001 -0.00008 0.00000 0.00004 0.00004 0.00009 -0.00003 -0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00005 -0.00004 -0.00003 0.00008 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00008 0.00008 0.00012 -0.00020 0.00130 -0.00063 -0.00308 -0.00562 0.00004 0.00006 -0.00034 -0.00032 -0.00022 -0.00021 -0.00022 -0.00021 0.00030 0.00047 0.00030 0.00047 0.00151 0.00122 0.00151 0.00122 0.00007 0.00004 0.00006 0.00003 0.00004 0.00009 0.00007 0.00012 -0.00019 -0.00005 -0.00036 -0.00022 0.00001 -0.00013 -0.00004 -0.00018 0.00017 0.00025 0.00047 0.00055 0.00003 0.00004 -0.00005 -0.00003 -0.00028 0.00063 -0.00029 0.00062 2.43653 2.43801 2.81430 2.26185 2.26194 2.68750 2.70073 2.76896 2.65750 2.06849 2.66602 2.66055 2.06858 2.67038 2.06541 2.06787 2.60668 2.07919 2.72048 2.07358 2.63125 2.07490 2.71446 2.71966 2.17023 2.05617 2.05678 2.06567 2.06551 2.15200 2.08681 2.11793 2.07845 2.07104 2.07587 2.13627 2.11107 2.09531 2.07681 2.06009 2.08968 2.13342 2.10646 2.09055 2.08618 2.21196 2.01652 2.05470 2.12915 2.10712 2.04691 2.17635 2.06071 2.04613 2.11469 2.12134 2.04715 3.13964 3.12203 3.14328 3.13901 3.14124 -0.00016 -0.00011 -3.14151 0.00011 -3.14136 3.14135 -0.00012 -0.00005 3.14127 -3.14127 0.00005 3.13982 -0.00165 -0.00215 3.13957 -3.14155 -0.00014 -0.00007 3.14133 3.14151 0.00001 0.00011 -3.14139 0.00002 3.14153 -3.14130 0.00021 -0.00005 -3.14155 3.14145 -0.00006 3.14125 -0.00057 -0.00047 3.14090 3.14147 -0.00050 0.00009 3.14131 3.14129 0.00020 0.00007 -3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000048 0.005868 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.328791e-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 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 3 3 8 16 17 7 9 12 8 18 10 11 19 11 20 21 13 22 14 23 15 24 16 17 1.2895 1.2903 1.489 1.1969 1.197 1.4221 1.4292 1.4652 1.4063 1.0946 1.4108 1.4079 1.0946 1.4131 1.093 1.0943 1.3794 1.1003 1.4396 1.0973 1.3924 1.098 1.4364 1.4392 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 1 1 2 7 7 9 6 6 8 3 3 7 6 6 11 8 8 11 9 9 10 6 6 13 12 12 14 13 13 15 14 14 16 3 3 3 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 2 8 8 9 12 12 8 18 18 7 10 10 11 19 19 11 20 20 10 21 21 13 22 22 14 23 23 15 24 24 16 17 17 124.3396 117.8119 117.8485 118.3539 118.3461 123.3 119.5682 121.3484 119.0835 118.6647 118.9405 122.3948 120.9546 120.0517 118.9937 118.0366 119.7265 122.2368 120.6919 119.7793 119.5287 126.7361 115.5405 117.7234 121.9906 120.7278 117.2815 124.6987 118.0714 117.2299 121.1582 121.5371 117.3047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 4 5 4 16 17 16 15 15 15 24 1 24 -1 -1 -2 179.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003 178.9152 180.2736 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 1 1 2 2 9 9 12 12 7 7 12 12 7 7 9 9 6 6 18 18 3 3 7 7 6 6 19 19 8 8 20 20 6 6 22 22 12 12 23 23 13 13 24 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 7 10 7 10 8 18 8 18 11 19 11 19 13 22 13 22 3 10 3 10 11 20 11 20 10 21 10 21 9 21 9 21 14 23 14 23 15 24 15 24 16 17 16 179.978 -0.0129 0.0136 -179.9773 0.0189 -179.9748 179.9988 0.0052 -0.0199 179.9546 -179.9988 -0.0243 179.8115 -0.1645 -0.2096 179.8144 -180.0011 -0.0105 -0.0073 179.9832 179.9929 -0.0042 0.0024 -179.9948 0.0122 179.9993 -179.9626 0.0245 -0.0032 -179.9902 179.9939 0.0069 179.9706 -0.0467 -0.0538 179.9289 179.9912 -0.031 0.008 179.9858 179.9989 -0.025 0.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.164146 0.000000 1.218974 1.219739 0.000000 11.869389 10.603585 10.755689 0.000000 10.197859 9.678201 9.355511 4.381433 0.000000 4.732491 4.133423 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|24 H 1S|2S 1.13260 0.85892 0.98317 0.90775 1.03167 1.26141 1.05491 0.22745 0.36351 0.35273 1.13260 0.85893 0.98294 0.90647 1.36574 0.93138 1.05165 0.42581 0.16992 0.35130 1.15949 0.83052 0.90130 0.55938 1.01200 0.98654 0.98575 0.14792 0.09393 0.28762 1.16039 0.82962 0.95196 0.74368 1.00868 0.89358 0.82937 0.15275 0.18142 0.20565 1.16039 0.82961 0.95123 0.74962 0.81422 1.06594 0.85191 0.19366 0.14618 0.20202 1.17433 0.81391 0.75857 0.40286 0.91754 0.92092 0.78247 -0.17297 -0.26428 0.18867 1.17434 0.81394 0.75165 0.59358 0.90971 0.96354 0.75560 0.13476 0.21859 0.20697 1.17437 0.81390 0.76824 0.36310 0.83893 0.90958 0.83804 -0.07534 -0.18347 0.21201 1.17439 0.81397 0.75688 0.56319 0.94610 0.91764 0.75197 0.17989 0.07934 0.21719 1.17437 0.81402 0.75661 0.56696 0.96486 0.91108 0.74517 0.14825 0.08482 0.19820 1.17438 0.81409 0.75639 0.52446 0.91280 0.95138 0.75888 -0.06622 0.14598 0.22041 1.17441 0.81390 0.76015 0.55537 0.92938 0.92163 0.75531 0.01592 0.15155 0.20976 1.17436 0.81398 0.75794 0.50779 0.91461 0.91965 0.79644 -0.00359 0.09669 0.19732 1.17445 0.81386 0.76403 0.57111 0.92186 0.93285 0.73374 0.01475 0.16136 0.19953 1.17420 0.81415 0.75007 0.35458 0.92222 0.86663 0.88024 -0.12297 -0.11488 0.17648 1.17451 0.81361 0.77943 0.31235 0.91712 0.84809 0.81250 0.18317 0.21376 0.20331 1.17451 0.81354 0.77965 0.32549 0.81095 0.94031 0.82546 0.25160 0.15105 0.19304 0.50557 0.20009 0.51535 0.22370 0.50529 0.20321 0.51429 0.23691 0.51357 0.24287 0.51241 0.22031 0.50938 0.22413 2.3450 -1.1373 1.9921 3.2804 -156.6821 -99.2907 -98.0667 -12.3264 1.3367 -1.6443 -38.6690 18.7225 19.9464 -12.3264 1.3367 -1.6443 108.7541 -4.2591 4.0163 44.8195 -80.7165 31.8077 2.3387 6.5783 20.1387 16.5053 -10607.4906 -1004.7603 -192.4569 106.5838 126.3841 -119.0939 -21.8413 -14.4378 1.5102 -1787.2380 -1352.5070 -207.0866 -38.7025 -12.0424 3.8506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281368 0.000000 1.289488 1.290267 0.000000 12.060443 10.679704 10.861710 0.000000 10.576187 10.030199 9.660218 4.513898 0.000000 4.824697 4.189875 3.799297 7.407508 5.880127 0.000000 3.644802 2.767876 2.490724 8.416552 7.281146 1.422149 0.000000 2.381510 2.382614 1.489003 9.755944 8.229558 2.444175 1.406300 0.000000 5.019207 5.016016 4.284051 8.014143 5.622226 1.429178 2.448591 2.795053 0.000000 2.774935 3.652446 2.498125 10.234050 8.068378 2.864284 2.468603 1.410823 2.451507 0.000000 4.186866 4.803261 3.784078 9.421800 6.832064 2.468723 2.829082 2.421028 1.407885 1.413087 0.000000 6.108435 5.065443 4.969031 5.989606 5.078840 1.465213 2.479531 3.770898 2.547305 4.328824 3.829236 0.000000 7.355393 6.436931 6.271674 4.957785 3.729587 2.543133 3.788175 4.980791 3.076237 5.293265 4.481763 1.379435 0.000000 8.573274 7.400994 7.418572 3.557857 3.559938 3.853338 4.936627 6.233406 4.514405 6.677330 5.918224 2.465638 1.439593 0.000000 9.846100 8.769336 8.728148 2.633322 2.636005 5.049652 6.237587 7.479617 5.463515 7.780190 6.863550 3.760018 2.508691 1.392439 0.000000 11.032301 9.771245 9.863278 1.196921 3.541653 6.309756 7.390731 8.697392 6.847568 9.107041 8.253646 4.928125 3.815013 2.464119 1.436409 0.000000 10.178612 9.397976 9.166563 3.534461 1.196965 5.371843 6.711017 7.799856 5.405667 7.841860 6.731781 4.343937 2.965008 2.471112 1.439160 2.455813 0.000000 3.955813 2.408306 2.675599 8.298076 7.765695 2.200083 1.094602 2.161557 3.455133 3.445587 3.923154 2.710593 4.089919 4.993746 6.366301 7.367750 7.053347 0.000000 6.086945 6.090198 5.378581 7.524837 4.670857 2.192642 3.445701 3.889580 1.094644 3.434304 2.162036 2.795562 2.795776 4.190142 4.904560 6.332711 4.606969 4.372870 0.000000 2.432710 3.977005 2.696639 11.321325 9.019911 3.956883 3.447978 2.171226 3.453779 1.092969 2.199793 5.420977 6.374190 7.765924 8.851158 10.189167 8.859198 4.327943 4.350746 0.000000 4.848034 5.775039 4.666699 9.995552 6.960289 3.456799 3.923338 3.416078 2.170223 2.172197 1.094265 4.714139 5.153401 6.586887 7.382855 8.806748 7.046101 5.017408 2.481965 2.535569 0.000000 6.211104 4.786827 4.974860 5.912974 5.820982 2.178881 2.627604 4.031163 3.493644 4.882934 4.647585 1.100254 2.127323 2.665417 4.056907 4.984737 4.933248 2.388137 3.874101 5.947996 5.617130 0.000000 7.582954 6.976323 6.618232 5.363260 3.057708 2.825947 4.223481 5.212871 2.810777 5.229340 4.178161 2.157240 1.097284 2.173605 2.740460 4.169660 2.618296 4.753427 2.164123 6.260254 4.643329 3.112493 0.000000 8.615004 7.184001 7.392430 3.496381 4.588425 4.159772 4.988891 6.366801 5.091790 7.022522 6.455915 2.694590 2.183034 1.097990 2.131569 2.650132 3.444203 4.803160 4.964847 8.114018 7.239836 2.423131 3.134830 0.000000 1.2824642 0.1521966 0.1360508 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= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5688 LenP2D= 19059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.684108756968 -774.791175224584 -0.107066467616 -774.915201565071 -0.124026340487 -773.988930239707 0.926271325364 -774.901135368353 -0.912205128646 -775.010773071516 -0.109637703163 -775.013387958342 -0.002614886826 -775.014183157486 -0.000795199144 -775.014230485179 -0.000047327693 -775.014238850457 -0.000008365279 -775.014284075699 -0.000045225242 -775.014282643255 0.000001432444 -775.014284405509 -0.000001762254 -775.014284364460 0.000000041049 -775.014284421498 -0.000000057037 -775.014284424960 -0.000000003462 -775.014284425317 -0.000000000358 -775.014284425383 -0.000000000066 -775.014284425382 0.000000000001 -775.014284425 19 7.724092422512e+02 -3.736281051629e+03 1.223671033245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22611155e-01 -4.47439979e-01 7.83768224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.082475724 -0.049240654 -0.006184161 -0.012927922 0.094433442 -0.011889293 -0.056827140 -0.036725333 0.014697505 -0.076686492 0.048465683 0.008685872 -0.010635598 -0.085838957 -0.027472551 -0.009221570 0.006407059 0.001649871 0.006964164 0.010630066 0.000660310 -0.008905433 -0.004650098 0.001542970 -0.006652796 -0.009076769 -0.000219131 0.015547588 -0.002544050 -0.002211107 -0.001847534 -0.010608833 0.001227145 0.026675843 0.007333000 0.004989662 -0.033923893 -0.003653318 -0.003548642 0.034983103 0.006655404 0.005689373 -0.028860831 -0.005596181 -0.005024701 0.072236169 -0.044363027 -0.007845472 0.013115470 0.079323473 0.025648638 0.000796216 -0.001236421 0.000180596 -0.001315479 -0.000448078 0.001259757 -0.000964245 0.001936790 0.000066236 0.000240253 -0.001491454 0.000536870 -0.003474375 0.003209305 -0.002254734 0.001594862 -0.001300268 -0.000089527 -0.002386085 -0.001620782 -0.000095484 0.094433442 0.028698108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -775.039730887166 -775.039760141601 -0.000029254435 -775.039760025379 0.000000116222 -775.039760549796 -0.000000524417 -775.039760780322 -0.000000230526 -775.039760861358 -0.000000081036 -775.039760869685 -0.000000008328 -775.039760870246 -0.000000000560 -775.039760870279 -0.000000000033 -775.039760870308 -0.000000000029 -775.039760870 10 7.712994454994e+02 -3.705193939853e+03 1.208836934841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|24 H 1S|2S 1.13277 0.85881 0.99280 0.93130 0.98892 1.26035 1.03389 0.24076 0.38791 0.36625 1.13277 0.85881 0.99253 0.93054 1.36731 0.88093 1.03564 0.44617 0.18456 0.36770 1.15967 0.83046 0.89531 0.64581 0.98513 0.96189 0.96049 0.13537 0.08957 0.31128 1.16049 0.82957 0.95907 0.76981 0.96666 0.89647 0.82450 0.16795 0.19006 0.22270 1.16048 0.82957 0.95778 0.77382 0.80685 1.05849 0.82457 0.20938 0.15061 0.22540 1.17437 0.81393 0.75805 0.41984 0.91437 0.91694 0.77324 -0.16830 -0.34338 0.21543 1.17437 0.81393 0.75346 0.60211 0.91160 0.96738 0.73582 0.13484 0.19790 0.21477 1.17440 0.81392 0.76706 0.37989 0.83305 0.90095 0.83895 -0.10919 -0.18952 0.22354 1.17440 0.81398 0.75626 0.58105 0.94773 0.92161 0.73101 0.15587 0.08341 0.21993 1.17440 0.81403 0.75850 0.57490 0.96999 0.90818 0.72760 0.14682 0.07769 0.20583 1.17440 0.81409 0.75615 0.53974 0.90883 0.95388 0.74602 -0.07104 0.13911 0.23409 1.17444 0.81390 0.76081 0.56896 0.92626 0.94302 0.71732 -0.00624 0.15625 0.23485 1.17436 0.81397 0.75498 0.52802 0.91622 0.94424 0.76164 -0.00807 0.06504 0.22228 1.17447 0.81387 0.76492 0.56892 0.91474 0.95304 0.70887 0.00446 0.15932 0.21209 1.17423 0.81419 0.74848 0.37183 0.91457 0.85727 0.87512 -0.12153 -0.15286 0.22341 1.17456 0.81368 0.78306 0.33515 0.89483 0.84435 0.79750 0.17781 0.20977 0.20629 1.17457 0.81360 0.78294 0.35869 0.79581 0.93977 0.79716 0.25426 0.13045 0.20469 0.50536 0.20318 0.51497 0.24022 0.50514 0.19974 0.51270 0.23839 0.51364 0.24829 0.51304 0.23614 0.51029 0.22617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C H H H H H H H -0.193757 -0.196961 0.025012 0.012730 0.003037 0.525508 -0.506184 0.366940 -0.385240 -0.357929 -0.195263 -0.289571 -0.172683 -0.274694 0.295284 -0.236989 -0.251934 0.291453 0.244812 0.295113 0.248903 0.238062 0.250815 0.263537 0.00000 1.04209805e+00 -6.31379395e-01 1.77337319e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6487 -1.6048 0.0451 3.0973 -160.6216 -100.6860 -98.5392 -14.0185 0.3495 -0.0868 -40.6727 19.2630 21.4097 -14.0185 0.3495 -0.0868 106.1777 -9.9504 -20.2448 55.0758 -92.9160 -8.9165 2.2543 3.5239 -6.3500 -1.8998 -11121.9533 -1121.3425 -103.7013 36.7788 -0.0417 -147.0800 7.7066 -4.2991 9.6525 -1943.5973 -1370.7042 -206.3967 3.5547 5.1242 18.6274 0 -775.0397609 7.71E-9 7.346E-5 -30.2391211,14.3215361,15.917585,-10.4224147,0.2598633,-0.0645276 C01 [X(C12H7N3O2)] 1.0420981 -0.6313794 0.0177337 @ -0.000153652 0.000079511 -0.000027208 0.000013658 -0.000164423 -0.000023057 0.000240696 0.000156844 0.000074556 0.000038258 -0.000048493 0.000155688 0.000025566 0.000053019 -0.000118197 -0.000010306 -0.000035096 0.000007114 0.000014106 0.000019320 0.000005771 -0.000092144 -0.000080074 -0.000021086 0.000005230 0.000031598 -0.000003811 0.000025817 0.000012768 -0.000016588 -0.000004864 -0.000015511 0.000017168 -0.000068369 -0.000024569 -0.000016831 0.000061275 0.000018209 -0.000022351 -0.000045060 0.000017551 0.000025268 0.000071003 0.000000476 -0.000004310 -0.000047628 0.000050647 -0.000292742 -0.000061723 -0.000065498 0.000241724 -0.000003640 -0.000000724 -0.000007219 -0.000009449 -0.000002779 -0.000012056 -0.000002075 -0.000001725 0.000005286 0.000000606 -0.000004105 0.000000003 -0.000000168 0.000016167 0.000014280 -0.000001580 -0.000015180 0.000010632 0.000004446 0.000002069 0.000007966 218.14729999999992 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289736 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5043.inp" -scrdir="/scratch/" chk=000289736-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000074 0.010490 0.003130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.365605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.0178137916 184 436 184 58 58 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281368 0.000000 1.289488 1.290267 0.000000 12.060443 10.679704 10.861709 0.000000 10.576187 10.030198 9.660217 4.513898 0.000000 4.824698 4.189875 3.799297 7.407508 5.880127 0.000000 3.644802 2.767876 2.490724 8.416552 7.281145 1.422149 0.000000 2.381510 2.382613 1.489002 9.755943 8.229557 2.444175 1.406299 0.000000 5.019208 5.016016 4.284051 8.014143 5.622226 1.429179 2.448591 2.795054 0.000000 2.774936 3.652446 2.498125 10.234050 8.068378 2.864284 2.468602 1.410823 2.451507 0.000000 4.186866 4.803261 3.784077 9.421800 6.832064 2.468723 2.829082 2.421028 1.407885 1.413087 0.000000 6.108436 5.065443 4.969030 5.989606 5.078840 1.465212 2.479531 3.770898 2.547305 4.328823 3.829236 0.000000 7.355394 6.436931 6.271674 4.957785 3.729586 2.543133 3.788175 4.980791 3.076237 5.293265 4.481763 1.379435 0.000000 8.573274 7.400994 7.418572 3.557856 3.559938 3.853338 4.936628 6.233407 4.514405 6.677331 5.918224 2.465638 1.439593 0.000000 9.846101 8.769336 8.728147 2.633322 2.636004 5.049652 6.237587 7.479617 5.463515 7.780189 6.863550 3.760018 2.508691 1.392439 0.000000 11.032301 9.771245 9.863278 1.196921 3.541653 6.309756 7.390732 8.697392 6.847568 9.107041 8.253647 4.928125 3.815013 2.464119 1.436410 0.000000 10.178612 9.397976 9.166563 3.534461 1.196964 5.371843 6.711017 7.799856 5.405667 7.841860 6.731781 4.343937 2.965008 2.471112 1.439159 2.455813 0.000000 3.955813 2.408306 2.675598 8.298075 7.765694 2.200082 1.094602 2.161557 3.455133 3.445587 3.923154 2.710592 4.089918 4.993746 6.366301 7.367750 7.053346 0.000000 6.086945 6.090198 5.378581 7.524837 4.670857 2.192643 3.445701 3.889580 1.094643 3.434304 2.162036 2.795562 2.795777 4.190143 4.904560 6.332711 4.606970 4.372870 0.000000 2.432711 3.977005 2.696639 11.321326 9.019911 3.956883 3.447978 2.171227 3.453780 1.092970 2.199793 5.420978 6.374191 7.765925 8.851159 10.189167 8.859198 4.327943 4.350746 0.000000 4.848034 5.775038 4.666698 9.995552 6.960289 3.456799 3.923337 3.416077 2.170222 2.172197 1.094265 4.714139 5.153401 6.586887 7.382855 8.806748 7.046101 5.017407 2.481964 2.535569 0.000000 6.211104 4.786827 4.974859 5.912974 5.820982 2.178881 2.627605 4.031163 3.493644 4.882933 4.647585 1.100254 2.127323 2.665417 4.056907 4.984737 4.933247 2.388137 3.874102 5.947996 5.617130 0.000000 7.582955 6.976323 6.618232 5.363260 3.057707 2.825948 4.223481 5.212871 2.810777 5.229340 4.178162 2.157240 1.097285 2.173606 2.740459 4.169660 2.618296 4.753427 2.164124 6.260254 4.643329 3.112493 0.000000 8.615004 7.184001 7.392430 3.496381 4.588425 4.159772 4.988891 6.366801 5.091791 7.022522 6.455915 2.694591 2.183034 1.097990 2.131569 2.650132 3.444203 4.803160 4.964848 8.114019 7.239836 2.423132 3.134830 0.000000 C12H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:13,11,12,9,14,10,7,16,17,6,15,8,4,5,3,1,2/E:(8,9)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.1,14.1,16.1,17.1/rA:24O1O1NN1N1C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;s1s2;;;;s6;s3s7;s6;s8;s9s10;s6;s12;s13;s14;s4s15;s5s15;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2824643 0.1521966 0.1360508 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= 6786 NPrTT= 35889 LenC2= 5688 LenP2D= 19059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.702801531655 -774.804716549800 -0.101915018144 -774.933005315783 -0.128288765983 -773.833237521148 1.099767794635 -774.896975726899 -1.063738205751 -775.020237233203 -0.123261506305 -775.015384260502 0.004852972702 -775.036927589508 -0.021543329006 -775.039636094859 -0.002708505351 -775.039742603828 -0.000106508969 -775.039750791318 -0.000008187490 -775.039758691984 -0.000007900666 -775.039759578238 -0.000000886254 -775.039759373404 0.000000204834 -775.039759604374 -0.000000230970 -775.039759628240 -0.000000023866 -775.039759704893 -0.000000076653 -775.039759708823 -0.000000003930 -775.039759709251 -0.000000000427 -775.039759709280 -0.000000000030 -775.039759709291 -0.000000000011 -775.039759709294 -0.000000000003 -775.039759709 22 7.712994485762e+02 -3.705193972139e+03 1.208836950062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021826. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.74D-15 1.33D-09 XBig12= 2.17D+03 3.40D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 7.67D+02 6.00D+00. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 3.71D+00 2.99D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 3.51D-03 9.00D-03. 67 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 1.10D-06 1.16D-04. 22 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 1.06D-10 9.40D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 9.03D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.800 13.440 169.170 -0.056 0.007 58.216 911.904 38.724 421.587 -0.315 -0.047 84.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.700S 2018-04-13T04:45:29.000+02:00 -18.82177 -18.82162 -14.23222 -14.04892 -14.04474 -10.00958 -10.00263 -9.98330 -9.98292 -9.97868 -9.97714 -9.97152 -9.96672 -9.96626 -9.96502 -9.96368 -9.96171 -1.13133 -0.97641 -0.87289 -0.86145 -0.84836 -0.80978 -0.78126 -0.75567 -0.72858 -0.67028 -0.65689 -0.60069 -0.59310 -0.57125 -0.53307 -0.52334 -0.49437 -0.48984 -0.48367 -0.47877 -0.45309 -0.44093 -0.42561 -0.42186 -0.39888 -0.38834 -0.38605 -0.37337 -0.35836 -0.33971 -0.33812 -0.33296 -0.33060 -0.32569 -0.31860 -0.29612 -0.28979 -0.28513 -0.27714 -0.25935 -0.24279 -0.16237 -0.15597 -0.08652 -0.07932 -0.06443 -0.03411 -0.02150 -0.02074 0.03043 0.04449 0.05125 0.05847 0.07245 0.07930 0.08481 0.09396 0.10817 0.11150 0.12899 0.14179 0.15280 0.16818 0.17751 0.19165 0.20103 0.21255 0.21610 0.21843 0.23022 0.23150 0.25507 0.25948 0.26020 0.26640 0.27008 0.28923 0.29199 0.29461 0.29852 0.30967 0.31085 0.31794 0.32696 0.33625 0.34027 0.34580 0.35504 0.36325 0.36655 0.37963 0.38852 0.39491 0.40771 0.41568 0.41869 0.42428 0.44223 0.44395 0.45546 0.46578 0.46849 0.50005 0.51252 0.52011 0.52633 0.54091 0.56792 0.57239 0.58341 0.58691 0.60085 0.60376 0.61386 0.61874 0.63887 0.65639 0.66851 0.67689 0.70092 0.71506 0.76882 0.80001 0.80638 0.81210 0.82491 0.86809 0.88508 0.90547 0.92276 0.93650 0.96124 0.97512 1.00163 1.02610 1.03795 1.05332 1.07319 1.13197 1.18790 1.24253 1.26723 1.29693 1.31181 1.33969 1.35072 1.38494 1.43925 1.52745 1.72236 22.20743 22.36720 22.44951 22.50065 22.52199 22.57891 22.59230 22.59921 22.65360 22.68890 22.70906 22.73087 31.32013 31.44609 31.45845 41.42760 41.53203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C H H H H H H H -0.193758 -0.196961 0.025011 0.012729 0.003034 0.525505 -0.506186 0.366951 -0.385243 -0.357933 -0.195263 -0.289578 -0.172681 -0.274688 0.295276 -0.236987 -0.251928 0.291456 0.244814 0.295111 0.248903 0.238063 0.250815 0.263536 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 N N N C C C C C C C C C C C C -0.193758 -0.196961 0.025011 0.012729 0.003034 0.525505 -0.214729 0.366951 -0.140430 -0.062821 0.053640 -0.051515 0.078134 -0.011152 0.295276 -0.236987 -0.251928 0.00000 1.03727439e+00 6.39504708e-01 -5.91319106e-03 3.99800343e+02 1.34398364e+01 1.69170332e+02 -5.59725388e-02 6.65192963e-03 5.82159468e+01 -3.1906 -0.0011 -0.0007 -0.0006 2.4168 4.1349 25.3928 41.7435 46.0917 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3445 41.7409 46.0916 63.6419 108.2005 127.6333 129.8415 170.4126 201.8621 221.3300 249.2366 269.9381 322.4211 347.8916 380.5445 424.2642 443.8996 454.1680 512.3612 533.8497 552.2559 588.7398 616.6362 650.8574 662.9646 681.6626 701.7750 751.1998 802.8593 821.2408 883.9797 907.3970 932.6772 943.0785 950.5465 986.4421 999.1470 1007.6369 1088.5875 1092.2912 1142.4244 1182.5413 1191.8347 1216.0581 1244.9337 1290.6495 1297.1042 1318.1782 1339.7432 1377.4430 1397.9287 1438.5332 1478.1801 1556.9867 1578.7042 1608.5203 1626.3088 2164.6786 2174.8722 3097.4562 3121.9709 3133.2670 3150.5618 3164.2630 3169.0674 3188.8788 8.5222 9.7809 9.2586 8.6087 12.3574 5.5788 10.2433 4.8654 8.7934 2.6973 3.6962 8.3820 5.9302 4.0093 8.8372 3.2225 7.5108 8.0834 7.7894 4.6717 6.3401 12.1774 5.4640 7.1115 7.8968 2.0566 5.5946 8.9824 7.0567 1.4974 1.5430 4.2318 1.6023 1.4865 1.4807 6.1576 1.2042 1.3072 1.9050 1.6339 4.5961 1.3185 1.7412 6.0388 2.4748 1.4585 1.7833 1.4799 1.7052 10.7995 4.6322 3.5273 2.5651 6.4525 5.9217 5.7614 5.3266 12.6194 12.6360 1.0912 1.0922 1.0896 1.0877 1.0923 1.0942 1.0970 0.0032 0.0100 0.0116 0.0205 0.0852 0.0535 0.1017 0.0832 0.2111 0.0779 0.1353 0.3599 0.3632 0.2859 0.7540 0.3418 0.8720 0.9824 1.2048 0.7844 1.1393 2.4869 1.2241 1.7749 2.0449 0.5630 1.6234 2.9864 2.6800 0.5950 0.7104 2.0529 0.8212 0.7789 0.7883 3.5302 0.7083 0.7820 1.3300 1.1486 3.5342 1.0863 1.4572 5.2615 2.2599 1.4314 1.7678 1.5150 1.8033 12.0726 5.3334 4.3007 3.3023 9.2161 8.6956 8.7828 8.3006 34.8399 35.2150 6.1683 6.2720 6.3024 6.3613 6.4436 6.4745 6.5726 5.2951 0.5684 4.9745 0.3017 1.4778 1.9068 1.6930 2.2967 1.1278 3.9201 0.1415 2.4111 1.7413 0.0206 0.4628 0.3449 1.5340 0.0398 0.9492 3.4763 12.2615 0.1967 3.1562 0.4920 22.9763 22.4577 21.0587 16.4803 12.7274 34.7489 4.4477 0.4796 0.0009 0.2491 6.9019 1.6552 60.9437 25.1460 11.3986 31.2219 5.0143 91.2134 63.4963 196.6422 37.0093 0.3811 0.9002 15.6517 16.0931 102.9535 5.9260 23.7719 11.4616 76.8584 13.1197 58.2647 113.2058 5.5572 56.4019 7.4584 1.5222 15.2950 2.8507 3.7498 9.5902 5.9969 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.22 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 0.45 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.25 0.00 0.00 0.01 0.00 0.00 -0.38 0.00 0.00 -0.06 0.00 0.00 -0.31 0.00 0.00 -0.27 0.00 0.00 0.01 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 -0.28 0.00 0.00 0.05 0.00 0.00 0.40 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 -0.20 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 -0.05 0.00 0.00 0.30 0.00 0.00 0.22 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