Gaussian 09 GINC-KIMIK2078 CBGUSER 000281448 EM64L-G09RevD.01 23-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 291.2264095999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,17,3,4,5,9,8,6,7,2,1/E:(2,3)(4,5)(10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:26SSFFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:s1;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15311.inp" -scrdir="/scratch/" chk=000281448.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 000281448 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 32 32 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 2 6 7 10 17 17 17 17 16 11 16 23 12 13 14 15 14 19 15 20 21 22 18 24 25 26 2.1458 1.429 1.428 1.6985 1.8072 1.3303 1.33 1.3301 1.2088 1.4168 1.4311 1.0249 1.4056 1.4049 1.4107 1.4185 1.3885 1.0987 1.388 1.0983 1.098 1.0879 1.4986 1.0993 1.1057 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 6 6 7 1 11 11 16 1 1 12 9 9 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 9 2 2 2 3 3 4 16 16 16 24 24 25 1 1 1 1 1 1 2 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 17 17 17 18 18 18 18 18 18 6 7 10 7 10 10 17 16 23 23 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 9 18 18 3 4 5 4 5 5 24 25 26 25 26 26 106.2509 106.5784 93.6646 121.8756 111.9914 112.2094 104.3919 126.3122 115.8948 117.7929 120.3727 120.0962 119.5307 122.6827 117.3351 119.9821 120.7311 119.9109 119.3574 120.6333 119.884 119.482 119.5828 120.3444 120.0728 119.5378 120.8012 119.661 121.7944 124.9354 113.2702 113.0873 112.0666 112.3123 106.4659 106.4379 105.9663 112.9029 109.7939 112.8129 106.4928 107.9781 106.4722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 2 2 6 6 7 7 1 1 1 16 16 23 23 11 11 23 23 1 1 13 13 1 1 12 12 9 9 15 15 9 9 14 14 10 10 19 19 10 10 20 20 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 2 2 2 10 10 10 10 10 10 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 12 13 12 13 12 13 3 4 5 14 15 14 15 8 18 8 18 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11 22 24 25 26 24 25 26 62.1796 -69.1728 176.3544 91.2324 -88.9958 -159.6028 20.169 -18.3385 161.4333 4.8519 125.2018 -115.6418 0.1909 -179.7287 -179.6677 0.4127 0.2555 -179.766 -179.8884 0.0902 -179.8208 0.4673 0.4061 -179.3058 179.8038 -0.5015 -0.4225 179.2722 179.7534 -0.2212 -0.3291 179.6964 -179.7656 0.2199 0.3126 -179.7019 -0.0312 179.9434 179.6823 -0.3432 0.0651 -179.9206 -179.6309 0.3835 119.0036 0.3448 -118.2305 -60.9742 -179.633 61.7917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7120 LenP2D= 22298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.18D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00259 0.00599 0.00787 0.01175 0.01358 0.01450 0.01854 0.01921 0.01976 0.02068 0.02096 0.02131 0.02167 0.02355 0.02806 0.04028 0.05533 0.06585 0.07204 0.07508 0.11278 0.11755 0.13103 0.15097 0.15281 0.15864 0.15951 0.16003 0.16011 0.16068 0.16168 0.16334 0.16697 0.17662 0.20835 0.21965 0.22183 0.22617 0.23262 0.23483 0.24341 0.25296 0.25795 0.27914 0.29627 0.32598 0.32865 0.33138 0.33430 0.33480 0.33825 0.34073 0.34534 0.34914 0.35158 0.37890 0.40113 0.40633 0.42265 0.43595 0.44021 0.45065 0.45821 0.47518 0.47847 0.49898 0.56256 0.57953 0.64847 0.97735 1.04082 RFO step: Lambda=-1.10163086D-08. 1 2 3 0.00088739 0.00000118 0.00000000 0.00000115 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 4.86605 3.07007 3.06844 3.53020 3.49027 2.66110 2.66671 2.69915 2.38578 2.67308 2.65972 1.93270 2.65563 2.65764 2.69409 2.69445 2.65991 2.06810 2.65260 2.06610 2.06181 2.07201 2.87969 2.08517 2.08490 2.08567 1.88659 1.77953 1.82274 2.14146 1.90227 1.90296 1.71150 2.24201 2.01745 2.02373 2.06347 2.05991 2.15976 2.14229 2.04580 2.09510 2.06688 2.10948 2.10653 2.04953 2.11491 2.11867 2.08744 2.08474 2.11101 2.10750 2.09686 2.07882 2.14769 2.13474 2.00076 1.99878 1.91595 1.96961 1.86715 1.84277 1.86152 1.99288 1.90033 1.90087 1.89929 1.89805 1.86850 -0.60272 -2.88125 1.42103 1.52922 -1.62207 -2.74117 0.39073 -0.36217 2.76972 1.26886 -2.91400 -0.84021 0.00141 -3.13769 -3.14011 0.00399 -0.00153 -3.14123 3.13998 0.00028 3.11318 -0.00250 -0.01811 -3.13379 -3.11307 0.01500 0.01825 -3.13687 3.13455 -0.00818 -0.00961 3.13085 -3.13399 0.00252 0.01003 -3.13664 0.01319 -3.12725 3.12892 -0.01152 -0.01377 3.13286 3.14139 0.00483 3.11039 0.98412 -1.04771 -0.03308 -2.15935 2.09200 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00005 -0.00010 0.00006 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00014 -0.00001 -0.00006 -0.00002 0.00004 -0.00010 -0.00016 -0.00017 -0.00017 -0.00008 -0.00007 -0.00002 0.00000 0.00000 0.00002 0.00011 0.00012 0.00011 0.00000 -0.00002 -0.00007 -0.00009 -0.00017 -0.00036 -0.00010 -0.00029 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00283 0.00277 0.00292 0.00302 0.00296 0.00311 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00019 0.00019 0.00018 0.00013 0.00013 0.00009 0.00009 0.00008 0.00009 -0.00003 -0.00005 -0.00006 -0.00006 -0.00002 -0.00005 -0.00001 0.00007 0.00003 0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00006 0.00007 0.00001 0.00002 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00013 -0.00009 -0.00009 -0.00008 -0.00004 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00006 0.00000 0.00007 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00005 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00010 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00014 -0.00002 -0.00003 -0.00005 0.00005 -0.00011 0.00002 0.00002 0.00000 0.00004 0.00006 0.00007 0.00009 0.00008 0.00010 0.00008 0.00007 0.00005 -0.00006 -0.00004 -0.00012 -0.00010 -0.00010 -0.00033 -0.00004 -0.00027 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00270 0.00268 0.00284 0.00293 0.00291 0.00307 4.86608 3.07008 3.06841 3.53019 3.49021 2.66109 2.66678 2.69916 2.38578 2.67309 2.65970 1.93269 2.65563 2.65764 2.69409 2.69445 2.65990 2.06810 2.65261 2.06610 2.06181 2.07201 2.87968 2.08516 2.08494 2.08564 1.88661 1.77946 1.82279 2.14149 1.90222 1.90297 1.71151 2.24200 2.01745 2.02374 2.06349 2.05990 2.15976 2.14229 2.04580 2.09509 2.06688 2.10947 2.10654 2.04953 2.11491 2.11866 2.08744 2.08473 2.11101 2.10750 2.09687 2.07881 2.14768 2.13465 2.00085 1.99881 1.91594 1.96961 1.86713 1.84278 1.86150 1.99302 1.90031 1.90084 1.89924 1.89811 1.86839 -0.60270 -2.88123 1.42103 1.52927 -1.62201 -2.74109 0.39081 -0.36209 2.76982 1.26894 -2.91394 -0.84016 0.00135 -3.13772 -3.14023 0.00389 -0.00163 -3.14156 3.13995 0.00001 3.11317 -0.00249 -0.01814 -3.13380 -3.11307 0.01497 0.01826 -3.13688 3.13457 -0.00813 -0.00961 3.13087 -3.13402 0.00249 0.01002 -3.13665 0.01322 -3.12725 3.12892 -0.01154 -0.01376 3.13287 3.14142 0.00485 3.11309 0.98679 -1.04488 -0.03015 -2.15644 2.09508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004904 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.181822e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 18 18 18 2 6 7 10 17 17 17 17 16 11 16 23 12 13 14 15 14 19 15 20 21 22 18 24 25 26 2.575 1.6246 1.6237 1.8681 1.847 1.4082 1.4112 1.4283 1.2625 1.4145 1.4075 1.0227 1.4053 1.4064 1.4257 1.4258 1.4076 1.0944 1.4037 1.0933 1.0911 1.0965 1.5239 1.1034 1.1033 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 6 6 7 1 11 11 16 1 1 12 9 9 14 10 10 14 10 10 15 11 11 12 11 11 13 8 8 9 2 2 2 3 3 4 16 16 16 24 24 25 1 1 1 1 1 1 2 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 17 17 17 18 18 18 18 18 18 6 7 10 7 10 10 17 16 23 23 12 13 13 14 15 15 14 19 19 15 20 20 12 21 21 13 22 22 9 18 18 3 4 5 4 5 5 24 25 26 25 26 26 108.0935 101.9593 104.4351 122.6968 108.9919 109.0314 98.0618 128.4576 115.5914 115.951 118.2283 118.0239 123.7452 122.7441 117.2156 120.0402 118.4233 120.8644 120.6955 117.4292 121.1755 121.3907 119.6013 119.4467 120.9519 120.7506 120.1414 119.1074 123.0536 122.3114 114.6349 114.5218 109.7756 112.8504 106.98 105.5832 106.6571 114.1838 108.8807 108.9121 108.821 108.7505 107.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 7 10 2 2 6 6 7 7 1 1 1 16 16 23 23 11 11 23 23 1 1 13 13 1 1 12 12 9 9 15 15 9 9 14 14 10 10 19 19 10 10 20 20 8 8 8 9 9 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 2 2 2 10 10 10 10 10 10 17 17 17 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 17 17 17 12 13 12 13 12 13 3 4 5 14 15 14 15 8 18 8 18 14 19 14 19 15 20 15 20 12 21 12 21 13 22 13 22 11 21 11 21 11 22 11 22 24 25 26 24 25 -34.5334 -165.0833 81.4191 87.6181 -92.9378 -157.0572 22.3869 -20.7509 158.6932 72.7003 -166.9602 -48.1403 0.0806 -179.7761 -179.9148 0.2284 -0.0876 -179.9792 179.9078 0.0162 178.3721 -0.1432 -1.0378 -179.5531 -178.3656 0.8593 1.0454 -179.7297 179.5965 -0.4686 -0.5507 179.3842 -179.5643 0.1445 0.5749 -179.7163 0.7559 -179.178 179.2739 -0.66 -0.7887 179.4996 179.9882 0.2765 178.212 56.3856 -60.0295 -1.8955 -123.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.2264095999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,17,3,4,5,9,8,6,7,2,1/E:(2,3)(4,5)(10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.1,15.1,16.1/rA:26SSFFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:s1;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.145846 0.000000 2.990148 2.630785 0.000000 4.106070 2.615484 2.131090 0.000000 4.018076 2.619212 2.130786 2.123977 0.000000 1.429029 2.891893 3.031850 4.629918 3.922372 0.000000 1.427951 2.896942 3.079413 4.134742 4.648483 2.497267 0.000000 6.783407 7.248546 9.455278 9.446814 9.824544 7.769465 7.036480 0.000000 5.917365 6.416266 8.677746 8.914492 8.793914 6.575236 6.605119 2.309119 0.000000 1.698537 2.820568 4.565160 5.259662 5.159741 2.597116 2.599549 5.204169 4.218999 0.000000 4.501781 5.106461 7.285617 7.620447 7.515991 5.208642 5.212788 2.909230 1.416818 2.803248 0.000000 2.697191 3.556976 5.405384 5.780808 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74092 1.22753 0.97518 1.00644 1.13481 0.52911 1.80115 1.80089 1.79946 0.20775 0.20738 0.20891 0.77174 0.75968 0.73223 0.47846 0.27189 0.51738 0.74113 1.22722 0.97852 1.00767 1.10003 0.79813 1.78981 1.80990 1.79693 0.21176 0.20826 0.21069 0.59645 0.85575 0.67915 0.35522 0.90045 0.60254 1.13097 0.86126 1.03146 0.88864 1.36406 1.40398 1.17656 0.44793 0.47896 0.31477 1.13097 0.86127 1.03159 0.88617 1.36598 1.18066 1.39782 0.44349 0.32318 0.47918 1.13097 0.86127 1.03148 0.88590 1.35263 1.29520 1.29697 0.43339 0.40618 0.40654 1.13254 0.85901 0.96143 1.01085 1.20643 0.99437 1.21085 0.41939 0.26253 0.43228 1.13254 0.85900 0.96245 1.00986 1.23415 1.08503 1.09169 0.43611 0.34157 0.33027 1.13243 0.85925 0.97279 0.83805 1.30875 1.08666 1.02226 0.41231 0.23239 0.33550 1.15917 0.83109 0.82346 0.76284 0.97244 1.00574 1.13057 0.14115 0.20889 0.43671 1.17414 0.81390 0.74093 0.54736 0.84892 0.95108 0.90339 -0.10207 0.08236 0.23295 1.17443 0.81403 0.77262 0.30656 0.82280 0.94107 0.79944 -0.08718 -0.18164 0.12299 1.17439 0.81395 0.75473 0.55794 0.92100 0.91779 0.77268 -0.02808 0.11972 0.19814 1.17438 0.81401 0.75575 0.52608 0.92871 0.91781 0.76858 0.00554 0.12549 0.14670 1.17431 0.81405 0.75121 0.55499 0.92721 0.92438 0.79127 0.03919 0.13674 0.19045 1.17430 0.81409 0.74797 0.54674 0.91551 0.90816 0.82244 0.12435 0.13293 0.23938 1.17454 0.81412 0.79870 0.21675 0.89713 0.83452 0.76262 0.05388 0.07325 0.12471 1.17460 0.81404 0.82766 0.33087 0.92063 0.74644 0.74303 0.14265 0.10336 0.08602 1.17414 0.81430 0.72442 0.72490 0.88435 0.94856 0.92890 0.15911 0.25477 0.20290 0.50657 0.21252 0.50718 0.21351 0.49873 0.17858 0.51650 0.23976 0.49511 0.18889 0.50565 0.24533 0.50171 0.22589 0.50549 0.24485 -9.4626 -3.1282 2.9468 10.3928 -109.2568 -119.3111 -123.1131 15.6703 -5.7253 -3.3345 7.9702 -2.0841 -5.8861 15.6703 -5.7253 -3.3345 -287.3772 -8.6137 8.3775 -29.3934 -59.0252 54.9332 -40.3926 0.3575 9.0075 3.7248 -7225.5371 -691.6081 -709.3332 282.7687 -274.9284 76.3177 -54.7827 8.1570 -9.0726 -1560.2122 -1482.9155 -240.6419 -17.5080 -7.4750 2.9893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.2264095999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,1;17,3,4,5,2/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26S3S1FFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.575005 0.000000 3.741297 2.748319 0.000000 4.698139 2.677006 2.266064 0.000000 3.374431 2.738670 2.259156 2.277503 0.000000 1.624612 3.445065 3.285682 4.905344 3.382264 0.000000 1.623747 3.316628 4.989644 5.854622 4.886455 2.850602 0.000000 7.009626 8.016863 9.691358 9.283318 7.761045 8.059075 7.238283 0.000000 6.061623 7.181066 8.266978 8.043538 6.215388 6.745926 6.775057 2.348022 0.000000 1.868103 3.538185 4.785345 5.219265 3.452688 2.846844 2.846861 5.269498 4.193917 0.000000 4.648620 5.871249 7.025369 6.952488 5.091723 5.396097 5.393810 2.976222 1.414535 2.780724 0.000000 2.819233 4.192100 5.960211 6.077802 4.565820 4.094971 3.116440 4.233145 3.762267 1.405297 2.448707 0.000000 2.817166 4.258051 4.802124 5.265790 3.137960 3.118185 4.098993 5.375534 3.722813 1.406363 2.459693 2.479607 0.000000 4.131537 5.354987 6.993814 6.902579 5.285236 5.229752 4.502347 2.879206 2.492977 2.416426 1.425651 1.407562 2.857410 0.000000 4.119234 5.397908 6.033088 6.195097 4.110268 4.498622 5.219069 4.380254 2.424616 2.401452 1.425843 2.834763 1.403697 2.469966 0.000000 7.061624 8.108169 9.463363 9.096560 7.420323 7.910995 7.547356 1.262500 1.407463 5.218749 2.541317 4.466478 4.989684 3.062539 3.777930 0.000000 3.372822 1.846973 1.408192 1.411162 1.428330 3.496034 4.640439 8.621863 7.329229 4.064236 6.117551 5.074314 4.174098 6.027822 5.286745 8.445097 0.000000 8.468943 9.471179 10.656271 10.222907 8.531491 9.203573 9.032990 2.443927 2.468028 6.606152 3.841194 5.958544 6.187336 4.564084 4.855492 1.523866 9.651102 0.000000 2.936576 4.161863 6.268369 6.372707 5.156122 4.416931 2.664434 4.683250 4.665723 2.179565 3.447642 1.094391 3.463865 2.179820 3.928859 5.160163 5.393210 6.681891 0.000000 2.938093 4.275339 4.168683 4.935313 2.686715 2.678780 4.427922 6.417493 4.606121 2.182925 3.458594 3.464903 1.093331 3.950562 2.182774 5.939618 3.797580 7.033720 4.357735 0.000000 4.998641 6.098188 7.952458 7.727014 6.262522 6.204197 5.105918 2.155917 2.737661 3.416514 2.179974 2.179764 3.948303 1.091063 3.454216 2.764179 6.928131 4.276540 2.527405 5.041521 0.000000 4.977883 6.159182 6.408593 6.577649 4.437400 5.089834 6.191841 4.895904 2.641561 3.398413 2.192102 3.931222 2.161012 3.464004 1.096461 4.046174 5.755828 4.822030 5.025303 2.506677 4.360049 0.000000 6.533714 7.633011 8.409404 8.218332 6.308194 7.013425 7.413752 3.222055 1.022741 4.697214 2.072852 4.521427 3.933215 3.377008 2.532100 2.070455 7.541725 2.533361 5.502081 4.636302 3.743616 2.298875 0.000000 8.610873 9.629483 10.538504 10.162974 8.384237 9.172795 9.341697 3.365280 2.577329 6.747948 3.983474 6.317997 6.105157 4.985215 4.711316 2.217518 9.603040 1.103423 7.160590 6.824097 4.919520 4.431037 2.189172 0.000000 9.054425 10.240601 11.474329 11.154536 9.407952 9.783676 9.493155 2.743484 3.209098 7.215263 4.509449 6.491866 6.867046 5.100799 5.566950 2.151165 10.508649 1.103284 7.140981 7.730393 4.695707 5.564513 3.328182 1.794511 0.000000 9.042065 9.789895 11.082498 10.430189 8.913423 9.872468 9.592618 2.766024 3.185833 7.195439 4.488489 6.479796 6.836656 5.093156 5.536718 2.151870 9.989072 1.103689 7.138768 7.696037 4.703209 5.528067 3.291467 1.794049 1.774746 0.000000 0.6286223 0.1503167 0.1377485 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= 200 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7146 LenP2D= 22329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1721.71585754815 -1720.72330284450 0.992554703655 -1721.96291139775 -1.239608553250 -1722.15433293532 -0.191421537571 -1722.29468187352 -0.140348938201 -1722.35913135927 -0.064449485748 -1722.36881479563 -0.009683436366 -1722.37212750695 -0.003312711316 -1722.37245670844 -0.000329201491 -1722.37250858980 -0.000051881359 -1722.37251861234 -0.000010022537 -1722.37246016300 0.000058449331 -1722.37245873374 0.000001429268 -1722.37246075648 -0.000002022744 -1722.37246073102 0.000000025459 -1722.37246079353 -0.000000062508 -1722.37246079587 -0.000000002340 -1722.37246079613 -0.000000000258 -1722.37246079616 -0.000000000030 -1722.37246079617 -0.000000000011 -1722.37246080 20 1.719003128242e+03 -7.375161975410e+03 2.281034962213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.72286756e+00 -1.23074072e+00 1.15937881e+00 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 16 16 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.065308214 0.020654469 0.084543273 -0.009150131 0.028376295 0.079985711 0.019554225 -0.017999149 -0.071871931 0.019233683 0.070433026 0.019547004 0.024205659 -0.050707331 0.051048408 0.075904648 -0.200602868 -0.027138146 0.040320186 0.154316492 -0.146854800 0.010604754 0.067321705 -0.028837958 0.000398824 0.003674118 -0.001443961 -0.073824942 -0.001861983 0.011235281 -0.015198326 -0.006300927 0.006375269 0.012941820 0.009726571 -0.006266053 0.013065585 -0.014157021 0.002716934 -0.008371460 0.012963387 -0.003644782 -0.003004992 0.003823512 -0.001434562 0.001225048 -0.066817036 0.025589459 -0.029016351 -0.001428251 -0.001217511 -0.020753778 0.003750063 0.003840411 -0.000051455 -0.001983180 0.000659475 -0.000072321 0.001810669 -0.000774759 0.002937726 -0.005826307 0.001533469 -0.002588279 -0.004000818 0.002198784 -0.001171739 0.002351306 -0.000650979 0.001322705 -0.004608645 -0.001999007 0.004067057 -0.000585770 -0.000791065 0.002730069 -0.002322326 0.003652035 0.200602868 0.043727553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1722.50172199288 -1722.50188947569 -0.000167482810 -1722.50206184232 -0.000172366631 -1722.50203240440 0.000029437924 -1722.50206178580 -0.000029381400 -1722.50206293742 -0.000001151618 -1722.50206321831 -0.000000280897 -1722.50206334773 -0.000000129415 -1722.50206336935 -0.000000021619 -1722.50206336965 -0.000000000302 -1722.50206336963 0.000000000020 -1722.50206336967 -0.000000000042 -1722.50206337 12 1.716308387020e+03 -7.251064648385e+03 2.221211741073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22731 0.97825 1.00547 1.14803 0.63796 1.79757 1.79587 1.79720 0.20954 0.20859 0.20974 0.70281 0.69274 0.69359 0.50451 0.29777 0.48091 0.74119 1.22714 0.97992 1.00733 1.10942 0.86756 1.80611 1.79150 1.79386 0.21022 0.21282 0.21215 0.78915 0.59587 0.63014 0.86478 0.52825 0.53242 1.13106 0.86122 1.03459 0.90605 1.24763 1.27262 1.38039 0.40774 0.40806 0.47959 1.13106 0.86122 1.03411 0.90705 1.37515 1.37365 1.15179 0.47928 0.47810 0.34982 1.13105 0.86126 1.03008 0.91319 1.20508 1.30935 1.38827 0.39234 0.43812 0.49778 1.13292 0.85882 0.98968 1.01453 1.18020 0.85914 1.19882 0.45429 0.29433 0.47700 1.13291 0.85882 0.98882 1.01491 1.23430 1.04683 0.95958 0.48694 0.40330 0.34560 1.13253 0.85918 0.97497 0.86312 1.30305 1.03633 1.03754 0.44027 0.25270 0.33753 1.15917 0.83109 0.82732 0.74451 0.98250 1.02883 1.10282 0.14569 0.24045 0.39278 1.17444 0.81391 0.74978 0.61636 0.76268 0.93345 0.88066 -0.02035 0.05433 0.18018 1.17443 0.81409 0.77107 0.30789 0.82407 0.91700 0.81823 -0.08062 -0.12927 0.07722 1.17439 0.81401 0.75573 0.56303 0.89745 0.90113 0.81272 -0.03298 0.12742 0.19611 1.17439 0.81404 0.75905 0.53121 0.92964 0.89427 0.78919 0.04593 0.11324 0.10837 1.17436 0.81406 0.75423 0.56153 0.92747 0.89609 0.79868 0.08129 0.14318 0.16042 1.17434 0.81409 0.74849 0.56468 0.90032 0.89374 0.83377 0.10584 0.15356 0.24032 1.17460 0.81416 0.79762 0.24176 0.86692 0.81940 0.77614 0.08771 0.06771 0.11584 1.17496 0.81398 0.82025 0.41815 0.70419 0.79269 0.77304 0.11382 0.12378 0.10903 1.17418 0.81433 0.72632 0.72189 0.89203 0.92616 0.92455 0.17365 0.20587 0.21629 0.50579 0.20658 0.50526 0.19838 0.50083 0.17256 0.51262 0.24670 0.49493 0.19033 0.51053 0.27164 0.50207 0.23023 0.50196 0.23067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S F F F O O O N C C C C C C C C C H H H H H H H H 0.871060 0.100171 -0.128967 -0.141237 -0.166516 -0.459730 -0.472017 -0.237212 -0.455153 -0.145438 0.505897 -0.209014 -0.159328 -0.311305 -0.429144 0.238136 0.156127 -0.775264 0.287630 0.296369 0.326615 0.240679 0.314741 0.217827 0.267701 0.267372 0.00000 -3.28401867e+00 -1.11490063e+00 1.28050079e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3471 -2.8338 3.2547 9.3967 -117.8839 -118.4637 -127.1495 17.1820 -8.1547 -3.6362 3.2818 2.7020 -5.9838 17.1820 -8.1547 -3.6362 -220.1479 -40.8577 68.2940 -21.2115 -67.2832 78.8842 -59.8776 -16.0743 26.2523 7.0332 -6916.4788 -712.5704 -1378.3138 347.9838 -203.9976 30.2328 46.1049 136.4504 97.7632 -1449.3758 -1464.5522 -341.9476 14.6473 38.7214 -23.0126 0 -1722.5020634 5.571E-9 7.436E-6 2.4399605,2.0088639,-4.4488244,12.7743868,-6.0628513,-2.7034359 C01 [X(C9H8F3N1O3S2)] -3.2840187 -1.1149006 1.2805008 @ -0.000004698 0.000009372 -0.000014516 0.000003648 -0.000008435 0.000002585 0.000000969 -0.000005697 0.000001975 0.000007917 0.000002052 0.000014850 -0.000001878 -0.000001941 0.000000984 -0.000003517 -0.000012030 0.000002587 0.000002208 -0.000014534 0.000012596 -0.000007068 0.000005562 0.000000486 -0.000000732 0.000005814 -0.000002715 0.000003489 -0.000005385 -0.000004806 0.000003049 0.000003376 0.000001081 -0.000001808 -0.000001121 0.000002221 0.000000006 -0.000000522 0.000001533 0.000001300 -0.000001273 -0.000003314 -0.000001993 0.000000918 0.000001981 0.000012525 -0.000015592 0.000007205 -0.000006459 -0.000004919 -0.000026872 0.000019100 -0.000000797 0.000004195 0.000002378 -0.000003264 -0.000003061 -0.000002327 -0.000002586 0.000000611 0.000000933 0.000000988 -0.000000993 -0.000002018 0.000001858 0.000002623 0.000001886 0.000008989 -0.000003390 -0.000014987 0.000012638 0.000006448 -0.000000698 0.000016280 0.000004151 -0.000011225 0.000010251 -0.000008446 291.2264095999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,1;17,3,4,5,2/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26S3S1FFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000281448 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8F3NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.2264095999999 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,1;17,3,4,5,2/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26S3S1FFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16663.inp" -scrdir="/scratch/" chk=000281448-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 000281448 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 32 32 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000038 0.040090 0.016490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.351380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.0424087581 212 488 212 76 76 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.2264095999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,1;17,3,4,5,2/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26S3S1FFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.575006 0.000000 3.741298 2.748320 0.000000 4.698139 2.677006 2.266064 0.000000 3.374431 2.738671 2.259156 2.277503 0.000000 1.624611 3.445066 3.285682 4.905344 3.382264 0.000000 1.623747 3.316628 4.989644 5.854622 4.886455 2.850603 0.000000 7.009626 8.016863 9.691358 9.283318 7.761045 8.059075 7.238282 0.000000 6.061623 7.181066 8.266979 8.043537 6.215388 6.745926 6.775056 2.348022 0.000000 1.868103 3.538185 4.785346 5.219265 3.452689 2.846844 2.846861 5.269498 4.193918 0.000000 4.648621 5.871250 7.025370 6.952488 5.091723 5.396098 5.393810 2.976221 1.414535 2.780724 0.000000 2.819233 4.192100 5.960212 6.077802 4.565820 4.094971 3.116440 4.233145 3.762267 1.405297 2.448708 0.000000 2.817166 4.258052 4.802125 5.265790 3.137960 3.118185 4.098993 5.375533 3.722813 1.406363 2.459693 2.479607 0.000000 4.131537 5.354987 6.993814 6.902579 5.285236 5.229752 4.502347 2.879206 2.492977 2.416426 1.425650 1.407562 2.857409 0.000000 4.119234 5.397908 6.033088 6.195096 4.110267 4.498622 5.219069 4.380254 2.424616 2.401452 1.425844 2.834763 1.403697 2.469966 0.000000 7.061625 8.108169 9.463364 9.096560 7.420323 7.910995 7.547356 1.262500 1.407463 5.218750 2.541317 4.466479 4.989684 3.062539 3.777930 0.000000 3.372822 1.846973 1.408192 1.411161 1.428330 3.496034 4.640439 8.621863 7.329229 4.064236 6.117551 5.074313 4.174098 6.027822 5.286744 8.445096 0.000000 8.468944 9.471179 10.656272 10.222907 8.531491 9.203574 9.032990 2.443927 2.468028 6.606152 3.841194 5.958544 6.187336 4.564084 4.855492 1.523866 9.651102 0.000000 2.936577 4.161863 6.268369 6.372707 5.156122 4.416932 2.664434 4.683250 4.665723 2.179565 3.447642 1.094390 3.463865 2.179820 3.928858 5.160162 5.393210 6.681890 0.000000 2.938094 4.275340 4.168683 4.935313 2.686715 2.678780 4.427922 6.417493 4.606122 2.182926 3.458595 3.464904 1.093332 3.950562 2.182774 5.939618 3.797580 7.033721 4.357736 0.000000 4.998642 6.098188 7.952458 7.727014 6.262522 6.204197 5.105918 2.155917 2.737660 3.416514 2.179974 2.179764 3.948303 1.091064 3.454216 2.764180 6.928131 4.276539 2.527404 5.041521 0.000000 4.977884 6.159183 6.408593 6.577649 4.437400 5.089834 6.191840 4.895904 2.641561 3.398413 2.192103 3.931223 2.161012 3.464004 1.096461 4.046174 5.755828 4.822031 5.025303 2.506677 4.360049 0.000000 6.533714 7.633012 8.409405 8.218332 6.308194 7.013426 7.413752 3.222055 1.022741 4.697214 2.072852 4.521427 3.933215 3.377008 2.532101 2.070455 7.541726 2.533361 5.502081 4.636302 3.743615 2.298875 0.000000 8.610873 9.629483 10.538504 10.162973 8.384236 9.172795 9.341697 3.365280 2.577329 6.747949 3.983474 6.317998 6.105157 4.985215 4.711316 2.217518 9.603040 1.103423 7.160590 6.824097 4.919520 4.431037 2.189172 0.000000 9.054426 10.240601 11.474329 11.154536 9.407951 9.783676 9.493154 2.743484 3.209098 7.215263 4.509448 6.491867 6.867046 5.100799 5.566950 2.151165 10.508649 1.103283 7.140981 7.730393 4.695707 5.564513 3.328181 1.794510 0.000000 9.042066 9.789895 11.082498 10.430189 8.913423 9.872468 9.592618 2.766024 3.185833 7.195439 4.488489 6.479797 6.836656 5.093156 5.536718 2.151870 9.989072 1.103689 7.138768 7.696038 4.703209 5.528067 3.291467 1.794049 1.774746 0.000000 C9H8F3NO3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.2264095999999 AuxInfo=1/0/N:18,14,15,12,13,16,11,10,9,8,6,7,1;17,3,4,5,2/E:(2,3)(4,5)(11,12);(2,3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.3;5.1/rA:26S3S1FFFO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s1;s1;;;s1;s9;s10;s10;s11s12;s11s13;s8s9;s2s3s4s5;s16;s12;s13;s14;s15;s9;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6286223 0.1503167 0.1377485 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= 8778 NPrTT= 44356 LenC2= 7146 LenP2D= 22329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1721.77017498699 -1721.75953967957 0.010635307417 -1720.94594920531 0.813590474264 -1721.17807990211 -0.232130696807 -1722.00354897358 -0.825469071462 -1722.06511069333 -0.061561719750 -1720.56872071730 1.496389976026 -1722.41551251387 -1.846791796565 -1722.49087837188 -0.075365858010 -1722.49593150679 -0.005053134910 -1722.50099784061 -0.005066333822 -1722.50181213090 -0.000814290295 -1722.50185332609 -0.000041195186 -1722.50186021365 -0.000006887561 -1722.50186247309 -0.000002259446 -1722.50200599205 -0.000143518952 -1722.50199813991 0.000007852141 -1722.50200651657 -0.000008376659 -1722.50200655736 -0.000000040790 -1722.50200675791 -0.000000200554 -1722.50200683401 -0.000000076097 -1722.50200687173 -0.000000037729 -1722.50200687234 -0.000000000610 -1722.50200687239 -0.000000000046 -1722.50200687240 -0.000000000006 -1722.50200687241 -0.000000000012 -1722.50200687 26 1.716308675789e+03 -7.251065357777e+03 2.221212266357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734078. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.28D-14 1.23D-09 XBig12= 1.49D+03 2.31D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.28D-14 1.23D-09 XBig12= 6.94D+02 5.70D+00. 78 vectors produced by pass 2 Test12= 1.28D-14 1.23D-09 XBig12= 4.73D+00 5.75D-01. 78 vectors produced by pass 3 Test12= 1.28D-14 1.23D-09 XBig12= 9.53D-03 1.19D-02. 71 vectors produced by pass 4 Test12= 1.28D-14 1.23D-09 XBig12= 3.08D-06 3.43D-04. 20 vectors produced by pass 5 Test12= 1.28D-14 1.23D-09 XBig12= 3.54D-10 2.07D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.23D-09 XBig12= 6.48D-14 3.90D-08. 2 vectors produced by pass 7 Test12= 1.28D-14 1.23D-09 XBig12= 1.24D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.594 -11.947 148.830 3.780 -12.706 136.148 588.670 21.983 414.538 21.196 -13.007 436.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.200S 2018-03-23T13:38:42.000+01:00 -88.31874 -88.12808 -24.31791 -24.31560 -24.31184 -18.81295 -18.81152 -18.77570 -14.08600 -10.17031 -10.04701 -10.00686 -9.99121 -9.96499 -9.96291 -9.95988 -9.94805 -9.93513 -7.91127 -7.72794 -5.93179 -5.92920 -5.92754 -5.75128 -5.74788 -5.73635 -1.19909 -1.12428 -1.11974 -1.00618 -0.99132 -0.92266 -0.90673 -0.83157 -0.75377 -0.73438 -0.73242 -0.70708 -0.66263 -0.62002 -0.61017 -0.59315 -0.55993 -0.53518 -0.52838 -0.52418 -0.50118 -0.47799 -0.47098 -0.45315 -0.44217 -0.44059 -0.43819 -0.42840 -0.42291 -0.40973 -0.39899 -0.39777 -0.39460 -0.38668 -0.38090 -0.37315 -0.37025 -0.35791 -0.35654 -0.35249 -0.33841 -0.31493 -0.28930 -0.28567 -0.27888 -0.27591 -0.27129 -0.25134 -0.24206 -0.24132 -0.19161 -0.11141 -0.08606 -0.07621 -0.04374 -0.03960 -0.02534 -0.01230 0.01310 0.03310 0.04146 0.05407 0.05967 0.06274 0.08247 0.09779 0.11226 0.12274 0.13349 0.13667 0.13972 0.15878 0.16233 0.19206 0.20815 0.21740 0.23173 0.23612 0.24283 0.25957 0.26574 0.26841 0.27852 0.28406 0.29109 0.29377 0.29798 0.30695 0.31974 0.32976 0.34388 0.34894 0.35265 0.36270 0.36871 0.38537 0.39268 0.39621 0.40430 0.41148 0.44015 0.44754 0.46402 0.47284 0.47717 0.53283 0.54281 0.55872 0.56745 0.57284 0.58045 0.58721 0.59654 0.60885 0.62473 0.63261 0.65101 0.66739 0.70136 0.72015 0.72531 0.73436 0.74067 0.75900 0.77265 0.77706 0.78983 0.79328 0.80166 0.81182 0.83971 0.84779 0.86695 0.89272 0.90075 0.91336 0.91928 0.93184 0.94874 0.97961 1.01073 1.02693 1.03251 1.05154 1.07787 1.10327 1.12894 1.16095 1.17599 1.18778 1.25934 1.32341 1.35506 1.36742 1.43591 1.44613 1.64555 1.71892 1.77757 2.02784 5.00734 5.01846 5.06907 5.09334 5.13085 5.17907 7.23008 7.28001 22.21051 22.23491 22.37150 22.49851 22.52526 22.57658 22.57910 22.66970 22.72814 31.45065 41.36882 41.38868 41.50541 52.86644 52.88758 52.99850 191.44201 191.51863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S F F F O O O N C C C C C C C C C H H H H H H H H 0.871102 0.100297 -0.128967 -0.141253 -0.166522 -0.459722 -0.472021 -0.237186 -0.455087 -0.145363 0.505940 -0.209155 -0.159356 -0.311304 -0.429204 0.238006 0.156088 -0.775212 0.287636 0.296380 0.326613 0.240678 0.314739 0.217814 0.267699 0.267361 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 18 S S F F F O O O N C C C C C C C C C 0.871102 0.100297 -0.128967 -0.141253 -0.166522 -0.459722 -0.472021 -0.237186 -0.140348 -0.145363 0.505940 0.078481 0.137024 0.015308 -0.188526 0.238006 0.156088 -0.022338 0.00000 3.28933151e+00 -1.47719873e+00 8.15855235e-01 3.05593642e+02 -1.19471322e+01 1.48829598e+02 3.77960011e+00 -1.27063468e+01 1.36148018e+02 -6.7424 -4.6673 -0.0011 -0.0010 0.0016 2.6466 17.2753 32.7873 36.2857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9652 32.7632 36.2500 43.3592 45.0180 70.4767 79.4035 84.1833 98.7676 159.4552 165.7808 175.0242 177.2547 213.4061 284.3604 289.5782 307.0681 324.7211 343.7788 377.5266 403.2982 412.9061 415.9825 436.6185 462.3709 471.5870 521.1621 546.7926 596.3156 613.6632 651.8703 656.0489 672.4362 720.9525 807.6630 821.9718 824.9812 861.5942 928.7587 930.6233 952.9882 962.5667 975.3226 983.1096 995.0051 1000.8120 1001.7016 1041.1507 1045.1983 1125.9672 1187.9917 1212.4373 1268.9159 1296.2142 1368.4999 1392.3705 1412.6140 1447.9149 1467.5651 1472.6990 1495.9171 1585.3129 1593.0751 1633.9762 2999.5794 3100.3966 3103.5882 3132.6162 3162.4894 3178.2897 3196.0714 3531.9198 9.6529 5.0266 1.8303 2.5913 8.3250 10.0938 4.4979 6.5383 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