Gaussian 09 GINC-KIMIK2067 CBGUSER 000298225 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.07129999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8881.inp" -scrdir="/scratch/" chk=000298225.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 000298225 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 8 13 7 20 9 22 10 23 11 27 12 8 9 14 10 15 11 16 12 17 18 19 21 24 25 26 1.4407 1.4451 1.4398 0.9793 1.4313 1.0037 1.4291 1.0033 1.4324 0.9864 1.2151 1.5476 1.546 1.1153 1.5443 1.1151 1.5439 1.1161 1.539 1.1181 1.1018 1.1083 1.0958 1.0936 1.0972 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 8 7 9 10 11 2 2 2 8 8 9 1 1 1 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 18 6 6 10 1 1 1 24 24 25 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 20 22 23 27 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 21 21 24 25 26 25 26 26 113.7935 110.2203 110.8041 109.6699 109.8629 108.8593 104.6493 109.4077 113.1184 109.5431 111.0972 111.9556 103.565 110.0625 112.6818 109.2918 109.1442 107.8353 109.1593 103.2251 112.4384 110.6667 112.9797 105.867 110.5143 106.1144 114.6028 109.5821 109.7678 108.3201 110.4175 103.7814 112.1985 112.8053 108.9911 117.496 125.2273 117.1641 109.7575 110.654 102.5183 111.2788 110.9697 111.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 13 8 8 8 20 20 20 22 22 22 23 23 23 27 27 27 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 1 1 1 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 4 4 8 8 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 10 15 24 25 26 8 9 14 7 11 16 8 12 17 9 18 19 1 10 15 1 10 15 1 10 15 3 11 16 3 11 16 3 11 16 4 12 17 4 12 17 4 12 17 5 18 19 5 18 19 5 18 19 6 21 6 21 6 21 80.2692 -158.0651 -41.4966 70.5962 -52.5986 -171.4169 -79.4212 159.3714 40.2572 78.047 -44.3823 -164.7939 124.338 -0.3059 -119.2514 -71.6238 51.6007 168.2695 -81.9011 161.8311 40.306 33.9741 -82.2937 156.1812 158.5047 42.2369 -79.2882 -171.0385 -50.6493 76.7381 70.6103 -169.0006 -41.6132 -53.0704 67.3187 -165.2939 170.8912 -67.0459 56.8512 -67.931 54.1318 178.0289 53.6778 175.7407 -60.3622 7.4257 -114.716 121.7208 -112.1964 125.6619 2.0987 121.6558 -0.4858 -124.049 -2.4491 -178.796 -121.9472 61.7059 114.2547 -62.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5396 LenP2D= 18555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00325 0.00370 0.00518 0.00538 0.00777 0.00997 0.01166 0.01365 0.01579 0.02163 0.03848 0.04455 0.04567 0.04815 0.05032 0.05092 0.05384 0.05833 0.06084 0.06146 0.06612 0.07531 0.07675 0.07804 0.08903 0.09988 0.10543 0.11407 0.13328 0.15224 0.15965 0.16003 0.16024 0.16115 0.16322 0.16365 0.16523 0.17180 0.17798 0.18195 0.19769 0.20266 0.21250 0.22423 0.23430 0.24917 0.26074 0.27178 0.28290 0.28802 0.29143 0.31796 0.32051 0.32096 0.32227 0.32887 0.33488 0.34021 0.34117 0.34228 0.34502 0.36198 0.37641 0.39326 0.39769 0.40626 0.42545 0.43801 0.47038 0.48030 0.50063 0.51562 0.57097 0.94066 RFO step: Lambda=-2.19066997D-07. 1 2 3 0.00152518 0.00000511 0.00000000 0.00000496 0.00000019 0.00000019 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 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.76799 2.77710 2.80594 1.86977 2.77886 1.88661 2.74566 1.89583 2.80209 1.86531 2.38920 2.92876 2.91727 2.09468 2.92766 2.10638 2.89757 2.08211 2.90042 2.10692 2.09395 2.08734 2.08785 2.09834 2.08929 2.08171 1.99050 1.89962 1.85100 1.84257 1.92735 1.91752 1.83123 1.92615 1.98762 1.88599 1.91521 1.98589 1.84639 1.91507 2.00296 1.86069 1.84768 1.91491 1.90208 1.85423 1.95805 1.90555 1.92613 1.90408 1.92188 1.92404 2.03332 1.84933 1.82715 1.82463 1.92704 1.94322 1.91199 1.91988 1.93406 2.07260 2.15221 2.04813 1.93251 1.94677 1.84535 1.90068 1.91033 1.92772 1.42986 -2.63867 -0.65288 1.02812 -1.09153 3.09561 -1.32648 2.81334 0.75144 1.46199 -0.68818 -2.76350 2.43713 0.18521 -1.82216 -2.95435 -0.89948 1.25657 -1.40216 2.75074 0.71123 0.64598 -1.48431 2.75937 2.77863 0.64834 -1.39116 3.11094 -1.05541 1.08545 1.01354 3.13037 -1.01196 -1.10294 1.01390 -3.12843 3.08719 -1.00735 1.01600 -0.99171 1.19694 -3.06289 1.05521 -3.03933 -1.01597 0.89885 -1.16630 2.98688 -1.22534 2.99269 0.86269 2.92868 0.86353 -1.26648 -0.21842 3.07127 -2.39806 0.89163 1.84947 -1.14403 0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00005 0.00003 -0.00001 0.00006 0.00004 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00002 0.00004 0.00005 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00011 -0.00010 0.00001 0.00002 -0.00027 -0.00009 0.00009 -0.00002 -0.00020 -0.00007 -0.00004 -0.00014 0.00006 0.00002 -0.00024 0.00004 -0.00008 0.00000 0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00007 0.00002 0.00018 -0.00008 0.00002 0.00006 -0.00009 0.00000 0.00005 -0.00010 0.00007 0.00003 -0.00006 -0.00008 0.00005 0.00000 0.00007 0.00014 0.00023 0.00004 0.00006 -0.00026 -0.00021 -0.00010 -0.00019 0.00017 0.00007 0.00021 -0.00013 0.00006 0.00002 -0.00001 0.00009 -0.00008 -0.00007 -0.00007 0.00004 -0.00001 0.00003 0.00003 -0.00008 0.00004 -0.00004 0.00002 -0.00049 -0.00045 -0.00044 -0.00016 -0.00025 -0.00024 0.00221 0.00216 0.00212 -0.00064 -0.00096 -0.00086 0.00041 0.00053 0.00070 -0.00103 -0.00089 -0.00097 0.00046 0.00048 0.00037 0.00043 0.00045 0.00034 0.00049 0.00051 0.00040 -0.00014 0.00028 -0.00013 -0.00019 0.00023 -0.00017 -0.00016 0.00027 -0.00014 0.00021 -0.00008 -0.00006 0.00023 -0.00006 -0.00004 0.00030 0.00001 0.00004 0.00083 0.00074 0.00082 0.00046 0.00037 0.00045 0.00090 0.00081 0.00089 -0.00075 -0.00045 -0.00051 -0.00020 -0.00072 -0.00041 0.00013 -0.00008 -0.00010 0.00003 -0.00021 0.00001 0.00015 0.00008 -0.00016 0.00017 0.00006 0.00003 -0.00013 0.00001 -0.00007 0.00006 0.00020 0.00005 -0.00001 -0.00004 0.00005 0.00009 -0.00003 0.00003 0.00001 0.00000 -0.00013 -0.00042 0.00033 0.00005 0.00017 0.00051 -0.00042 -0.00030 -0.00003 0.00024 -0.00002 0.00017 -0.00007 -0.00008 -0.00012 0.00028 -0.00021 -0.00016 -0.00003 0.00019 -0.00033 0.00006 0.00030 -0.00001 0.00027 -0.00021 0.00006 -0.00001 -0.00014 0.00014 0.00004 0.00039 -0.00025 -0.00017 -0.00014 0.00002 -0.00008 0.00006 0.00001 0.00005 0.00009 -0.00006 -0.00005 -0.00003 -0.00051 -0.00059 -0.00092 -0.00022 -0.00018 -0.00023 0.00601 0.00602 0.00644 0.00006 0.00060 0.00015 0.00058 0.00031 0.00044 -0.00290 -0.00310 -0.00298 0.00024 0.00029 0.00044 0.00004 0.00009 0.00024 0.00016 0.00021 0.00036 0.00113 0.00075 0.00095 0.00079 0.00042 0.00062 0.00053 0.00015 0.00035 -0.00065 -0.00024 -0.00039 -0.00056 -0.00015 -0.00030 -0.00043 -0.00002 -0.00017 -0.00132 -0.00131 -0.00086 -0.00087 -0.00086 -0.00041 -0.00093 -0.00093 -0.00048 0.00011 0.00011 -0.00016 -0.00016 -0.00008 -0.00008 0.00024 -0.00018 -0.00010 0.00005 -0.00048 -0.00008 0.00024 0.00006 -0.00036 0.00010 0.00002 -0.00011 -0.00007 0.00002 -0.00030 0.00010 0.00012 0.00005 0.00003 -0.00002 0.00007 0.00008 -0.00003 0.00004 0.00000 0.00001 -0.00006 -0.00040 0.00051 -0.00003 0.00019 0.00057 -0.00050 -0.00031 0.00002 0.00014 0.00005 0.00020 -0.00013 -0.00016 -0.00007 0.00028 -0.00015 -0.00003 0.00019 0.00024 -0.00027 -0.00020 0.00010 -0.00011 0.00009 -0.00004 0.00013 0.00019 -0.00027 0.00020 0.00005 0.00039 -0.00017 -0.00025 -0.00021 -0.00005 -0.00005 0.00006 0.00004 0.00007 0.00001 -0.00003 -0.00010 -0.00001 -0.00099 -0.00105 -0.00136 -0.00039 -0.00043 -0.00047 0.00822 0.00819 0.00856 -0.00059 -0.00036 -0.00071 0.00099 0.00084 0.00114 -0.00393 -0.00399 -0.00395 0.00070 0.00078 0.00081 0.00047 0.00054 0.00058 0.00065 0.00072 0.00076 0.00098 0.00103 0.00083 0.00060 0.00065 0.00045 0.00037 0.00042 0.00022 -0.00044 -0.00031 -0.00044 -0.00033 -0.00021 -0.00034 -0.00013 0.00000 -0.00013 -0.00048 -0.00057 -0.00004 -0.00041 -0.00050 0.00004 -0.00003 -0.00012 0.00041 -0.00064 -0.00034 -0.00067 -0.00036 -0.00079 -0.00049 2.76822 2.77692 2.80584 1.86982 2.77838 1.88653 2.74590 1.89590 2.80173 1.86541 2.38922 2.92865 2.91720 2.09471 2.92736 2.10647 2.89768 2.08215 2.90045 2.10690 2.09402 2.08742 2.08782 2.09838 2.08929 2.08172 1.99044 1.89922 1.85151 1.84254 1.92754 1.91809 1.83073 1.92584 1.98764 1.88613 1.91526 1.98609 1.84626 1.91491 2.00289 1.86097 1.84753 1.91489 1.90227 1.85447 1.95778 1.90535 1.92623 1.90397 1.92197 1.92401 2.03345 1.84953 1.82688 1.82482 1.92710 1.94361 1.91183 1.91964 1.93385 2.07255 2.15217 2.04819 1.93255 1.94684 1.84537 1.90065 1.91023 1.92771 1.42887 -2.63972 -0.65423 1.02773 -1.09196 3.09514 -1.31826 2.82153 0.76000 1.46140 -0.68854 -2.76421 2.43812 0.18605 -1.82102 -2.95828 -0.90347 1.25262 -1.40146 2.75151 0.71204 0.64645 -1.48377 2.75995 2.77928 0.64906 -1.39041 3.11192 -1.05438 1.08627 1.01414 3.13102 -1.01151 -1.10257 1.01431 -3.12822 3.08675 -1.00766 1.01556 -0.99204 1.19673 -3.06323 1.05509 -3.03933 -1.01611 0.89836 -1.16687 2.98684 -1.22575 2.99219 0.86272 2.92865 0.86341 -1.26606 -0.21906 3.07093 -2.39873 0.89127 1.84867 -1.14452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000022 0.008195 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.002921e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 8 13 7 20 9 22 10 23 11 27 12 8 9 14 10 15 11 16 12 17 18 19 21 24 25 26 1.4648 1.4696 1.4848 0.9894 1.4705 0.9984 1.4529 1.0032 1.4828 0.9871 1.2643 1.5498 1.5438 1.1085 1.5493 1.1146 1.5333 1.1018 1.5348 1.1149 1.1081 1.1046 1.1048 1.1104 1.1056 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 8 7 9 10 11 2 2 2 8 8 9 1 1 1 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 18 6 6 10 1 1 1 24 24 25 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 20 22 23 27 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 21 21 24 25 26 25 26 26 114.0472 108.8402 106.0542 105.5714 110.429 109.8659 104.9219 110.36 113.8823 108.059 109.7332 113.7833 105.7906 109.7256 114.7612 106.6099 105.8643 109.7165 108.9812 106.2396 112.1878 109.1802 110.3593 109.0957 110.1155 110.2395 116.5007 105.9591 104.688 104.5435 110.4113 111.3385 109.5492 110.0011 110.8135 118.7515 123.3128 117.3493 110.7247 111.5417 105.731 108.9008 109.4538 110.4499 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 13 13 13 8 8 8 20 20 20 22 22 22 23 23 23 27 27 27 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 1 1 1 7 7 7 15 15 15 3 3 3 7 7 7 16 16 16 4 4 8 8 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 10 15 24 25 26 8 9 14 7 11 16 8 12 17 9 18 19 1 10 15 1 10 15 1 10 15 3 11 16 3 11 16 3 11 16 4 12 17 4 12 17 4 12 17 5 18 19 5 18 19 5 18 19 6 21 6 21 6 81.9251 -151.1846 -37.407 58.9069 -62.54 177.3652 -76.0017 161.1928 43.0543 83.7656 -39.4299 -158.3368 139.637 10.6118 -104.4022 -169.2718 -51.5362 71.9961 -80.3378 157.6057 40.7507 37.0117 -85.0448 158.1002 159.2038 37.1472 -79.7078 178.2438 -60.4704 62.1915 58.0714 179.3572 -57.9809 -63.1938 58.092 -179.2461 176.8831 -57.7169 58.2128 -56.8206 68.5795 -175.4908 60.4594 -174.1406 -58.2109 51.5001 -66.8242 171.1357 -70.2071 171.4686 49.4285 167.8007 49.4764 -72.5637 -12.5144 175.9709 -137.3985 51.0869 105.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104807 0.000000 3.305782 3.614150 0.000000 3.580412 4.084664 3.804452 0.000000 5.213455 3.992320 2.470088 5.548250 0.000000 4.105108 5.076046 2.541511 2.614391 4.562485 0.000000 2.477453 1.439822 2.407105 2.977230 3.469401 3.639429 0.000000 1.440663 2.430780 3.051735 2.373659 4.806115 3.501275 1.547595 0.000000 2.812387 2.364110 1.431309 4.036492 2.413564 3.656150 1.545976 2.581449 0.000000 2.346104 3.792180 3.094979 1.429126 5.230705 2.360477 2.573579 1.544348 3.327424 0.000000 4.250512 2.775405 2.425401 5.212460 1.432357 4.761754 2.568175 3.946253 1.543852 4.750021 0.000000 2.959121 4.471055 2.251994 2.439805 4.620043 1.215081 3.065016 2.594752 3.111731 1.539046 4.477992 0.000000 1.445069 3.113736 4.388079 4.719493 5.869127 5.514221 3.152607 2.417344 3.510331 3.657498 4.661591 4.393285 0.000000 3.398768 2.093824 2.632030 2.564170 3.431482 3.348350 1.115276 2.189437 2.207970 2.692333 2.899767 3.135245 4.193514 0.000000 2.102682 2.539333 4.112618 2.564673 5.643779 4.361259 2.186072 1.115138 3.497582 2.181306 4.692006 3.537600 2.561371 2.653519 0.000000 2.346183 2.769832 2.006278 4.583286 3.205476 4.170569 2.203074 2.717283 1.116063 3.580973 2.230344 3.373249 2.864307 3.123588 3.638148 0.000000 2.559608 4.599521 4.037953 2.044388 6.283946 3.056462 3.533371 2.189193 4.267163 1.118085 5.749468 2.186950 3.772003 3.753343 2.518366 4.310019 0.000000 4.604151 3.293141 3.150590 6.145561 2.089649 5.636555 3.359411 4.595085 2.209681 5.528604 1.101771 5.235362 4.767640 3.890050 5.319757 2.395862 6.444227 0.000000 4.673928 2.410086 3.208338 5.246882 2.009056 5.240938 2.596041 4.116720 2.222211 5.032612 1.108300 5.022496 4.955299 2.714228 4.643706 3.013145 6.061408 1.799158 0.000000 3.689551 0.979312 4.335486 4.030703 4.649840 5.448863 2.001709 2.772532 3.218726 4.038723 3.555571 4.931427 3.663189 2.256838 2.521435 3.711000 4.799564 4.145218 2.970188 0.000000 2.788960 4.793110 2.283946 3.435634 4.745888 2.052600 3.482989 2.969661 3.146533 2.260364 4.547363 1.095773 4.175600 3.830075 3.992497 3.070381 2.634659 5.110120 5.275899 5.407224 0.000000 4.149917 3.936982 1.003719 3.871288 2.082646 2.482385 2.754586 3.619725 2.019060 3.514209 2.513152 2.656822 5.230598 2.575764 4.590007 2.864015 4.541215 3.408947 3.121004 4.530224 2.964607 0.000000 4.232034 4.568458 3.646537 1.003338 5.280408 2.047878 3.342089 3.078115 4.160498 2.003594 5.209541 2.359077 5.465621 2.710580 3.458512 4.839512 2.711628 6.209922 5.282992 4.567179 3.451304 3.493160 0.000000 2.086300 3.604013 5.252791 4.823222 6.782236 6.037188 3.749372 2.763372 4.414862 3.910098 5.570544 4.922894 1.093612 4.670682 2.476553 3.895440 3.804069 5.743855 5.729516 3.898539 4.825689 6.039680 5.692353 0.000000 2.100143 2.365270 4.321061 4.987075 5.352626 5.802625 2.825935 2.640401 3.161957 4.099631 4.022718 4.793800 1.097206 3.892848 2.748340 2.627246 4.455320 4.052066 4.181322 2.980568 4.667621 5.075931 5.676339 1.808525 0.000000 1.994128 4.003651 4.725545 5.538899 6.242821 5.966961 3.971690 3.285999 3.962012 4.324123 5.077191 4.798631 1.096187 5.047075 3.588783 3.067092 4.336936 4.999904 5.540177 4.657755 4.332392 5.659490 6.223089 1.804343 1.811294 0.000000 5.351001 4.642283 2.435829 5.960225 0.986404 4.591471 4.000864 5.159899 2.688195 5.470881 1.996184 4.630157 6.060034 4.092290 6.103711 3.229282 6.457799 2.316760 2.846377 5.393127 4.561522 2.200917 5.661553 7.041755 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0.90092 0.91981 0.92777 0.94473 0.97488 0.98007 1.00133 1.01674 1.03827 1.04856 1.05743 1.06526 1.09390 1.10850 1.11084 1.14283 1.17628 1.20123 1.21549 1.22591 1.26956 1.35174 1.41810 1.56747 1.66023 1.69685 1.76676 1.78896 1.86944 22.39876 22.48869 22.53778 22.54990 22.59999 22.62991 22.64815 41.45248 41.48267 41.52227 41.53066 41.55634 41.56787 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77733 -18.77516 -18.77436 -18.76899 -18.75987 -18.75367 -9.98451 -9.96197 -9.96068 -9.95851 -9.95421 -9.94889 -9.93303 -0.99191 -0.97630 -0.96490 -0.94883 -0.93617 -0.92865 -0.72330 -0.69056 -0.63360 -0.62043 -0.58108 -0.55258 -0.51988 -0.49773 -0.47067 -0.46923 -0.45870 -0.44864 -0.43300 -0.41787 -0.41200 -0.40360 -0.38654 -0.37616 -0.37131 -0.36481 -0.34226 -0.33587 -0.30786 -0.29602 -0.28642 -0.28288 -0.27352 -0.25049 -0.24065 -0.23527 -0.22261 -0.21134 -0.20301 -0.05493 0.00474 0.03233 0.04186 0.06761 0.08761 0.09069 0.10092 0.10501 0.10819 0.12811 0.13501 0.13906 0.14176 0.14912 0.16799 0.17274 0.17805 0.17869 0.19324 0.19532 0.20102 0.22460 0.23356 0.23954 0.26120 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2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85944 0.93800 0.91243 1.32792 0.95227 1.15777 0.47403 0.15630 0.38133 1.13227 0.85954 0.93677 0.91980 1.25595 1.22794 0.98285 0.48903 0.44533 0.21495 1.13230 0.85949 0.94097 0.90729 1.24646 1.06138 1.15461 0.46893 0.27211 0.40456 1.13228 0.85954 0.93880 0.90503 1.33201 0.96851 1.16197 0.52493 0.20944 0.43400 1.13230 0.85954 0.94291 0.89659 1.33379 1.13945 0.98674 0.54213 0.40307 0.20307 1.13244 0.85927 0.96933 0.84601 1.00984 1.11466 1.28655 0.37453 0.21357 0.42427 1.17443 0.81399 0.74433 0.56828 0.85604 0.92019 0.78105 0.05581 0.21507 0.04440 1.17447 0.81393 0.74615 0.56574 0.89625 0.73770 0.91243 0.07272 -0.04891 0.16306 1.17441 0.81403 0.74783 0.52254 0.87714 0.91386 0.77121 0.02727 0.16675 0.04993 1.17440 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AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180416 0.000000 3.224019 3.716495 0.000000 3.688926 4.144012 3.792787 0.000000 5.131781 3.621526 2.681818 4.680704 0.000000 4.197639 5.537717 2.981007 2.668525 4.732923 0.000000 2.525566 1.484838 2.465216 2.983204 2.984519 4.060297 0.000000 1.464756 2.484101 2.994022 2.446226 4.366143 3.666947 1.549835 0.000000 2.900987 2.401755 1.470510 4.016725 2.385722 4.113426 1.543754 2.592771 0.000000 2.404317 3.856157 3.124112 1.452940 4.760428 2.412679 2.610268 1.549254 3.406175 0.000000 4.386159 2.888273 2.445455 5.037149 1.482801 5.144531 2.553838 3.951183 1.533326 4.737795 0.000000 2.955739 4.707836 2.481133 2.449617 4.630786 1.264312 3.281526 2.622583 3.398053 1.534836 4.687586 0.000000 1.469578 3.218935 4.384433 4.834210 5.939632 5.659365 3.241342 2.461598 3.671678 3.702099 4.953161 4.422724 0.000000 3.423340 2.139787 2.744109 2.495437 2.636747 3.819214 1.108459 2.166973 2.183435 2.681368 2.788150 3.355358 4.256565 0.000000 2.118977 2.542123 4.063816 2.647379 5.071127 4.487698 2.152222 1.114647 3.485502 2.141668 4.683764 3.523056 2.572460 2.596647 0.000000 2.569895 2.642679 2.069437 4.718180 3.356321 4.720891 2.171355 2.818604 1.101803 3.833811 2.177288 3.813040 3.069146 3.088900 3.679468 0.000000 2.574151 4.588131 4.062986 2.115400 5.862856 2.988880 3.523110 2.143154 4.341961 1.114932 5.749909 2.113429 3.725115 3.704145 2.399070 4.581125 0.000000 4.927132 3.822171 2.748986 5.929487 2.138359 5.628214 3.503069 4.754958 2.171627 5.491338 1.108073 5.198290 5.458627 3.830087 5.575932 2.447042 6.465730 0.000000 4.680603 2.457353 3.401838 5.450039 2.147262 5.992206 2.722372 4.199371 2.174802 5.225194 1.104571 5.448392 4.959062 3.005244 4.712122 2.601222 6.191367 1.821457 0.000000 3.718481 0.989441 4.451814 4.061192 4.130069 5.878288 2.032882 2.788341 3.254981 4.043079 3.660234 5.118248 3.701867 2.308860 2.474258 3.601043 4.704373 4.666374 3.153803 0.000000 2.707506 4.980935 2.493159 3.458002 5.032655 2.086506 3.656312 2.940951 3.450329 2.265945 4.822012 1.104844 4.129456 4.008779 3.920916 3.563923 2.579953 5.145721 5.615905 5.537924 0.000000 4.065830 4.065977 0.998352 3.783861 2.099058 2.914919 2.805485 3.550122 1.992761 3.481608 2.432148 2.820681 5.239142 2.695535 4.538876 2.854447 4.513138 2.792160 3.446869 4.691616 3.110405 0.000000 4.311080 4.850062 3.765930 1.003232 4.656523 2.035788 3.555281 3.194077 4.303808 1.974862 5.224724 2.309981 5.586440 2.951867 3.585770 5.088928 2.640949 6.033404 5.787209 4.851050 3.411883 3.576301 0.000000 2.132499 3.552143 5.203797 4.862521 6.607117 6.091725 3.712657 2.735251 4.483037 3.883300 5.736509 4.885310 1.110394 4.593351 2.386521 4.038111 3.700862 6.361550 5.644124 3.750353 4.744456 5.983019 5.722476 0.000000 2.138967 2.568918 4.363024 5.198168 5.494055 6.115160 3.002648 2.773255 3.334918 4.230365 4.369037 4.940380 1.105605 4.068906 2.875905 2.677173 4.484731 4.866903 4.188130 3.154784 4.711808 5.161756 5.953742 1.802966 0.000000 2.061795 4.203968 4.855667 5.675986 6.663321 6.137693 4.165248 3.367641 4.303014 4.406835 5.586194 4.877036 1.101595 5.205994 3.594601 3.509973 4.301759 5.913353 5.665711 4.762331 4.348725 5.793603 6.351094 1.805894 1.812990 0.000000 6.081464 4.373331 3.538156 5.578232 0.987077 5.553147 3.918466 5.339505 3.263560 5.733517 2.048116 5.551973 6.826466 3.542211 6.009024 4.135482 6.839946 2.374850 2.509079 4.841068 5.935776 2.894975 5.496422 7.508335 6.303069 7.528658 0.000000 0.8117122 0.7068830 0.4976486 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= 155 157 157 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5379 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 157 157 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.275943579375 -725.361708765658 -0.085765186282 -725.479177062035 -0.117468296377 -725.032669274995 0.446507787040 -725.481075138082 -0.448405863087 -725.529451380756 -0.048376242675 -725.529774438952 -0.000323058196 -725.529867468952 -0.000093029999 -725.529871141702 -0.000003672751 -725.529795139088 0.000076002614 -725.529795229719 -0.000000090631 -725.529795243139 -0.000000013419 -725.529795316010 -0.000000072871 -725.529795323414 -0.000000007405 -725.529795323632 -0.000000000218 -725.529795323667 -0.000000000035 -725.529795323668 -0.000000000001 -725.529795324 17 7.230882350941e+02 -3.588062995065e+03 1.197574824611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85616959e-01 -1.00448504e+00 -7.18062794e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003639716 -0.000931879 0.009246132 -0.015218062 -0.010383699 -0.016223594 0.001458052 0.004502349 0.020334358 -0.000733715 0.024914096 -0.008243828 -0.015760778 0.022414968 0.016081874 0.004072754 0.070864333 0.031401751 0.002722687 -0.000394621 0.003036647 0.007064162 0.002856728 0.012427791 0.005888985 -0.011022003 -0.010269185 0.008357731 -0.001998171 -0.009711055 -0.009153445 -0.002916441 -0.015445427 0.009432949 -0.052911564 -0.027393218 -0.003647241 -0.007448078 0.008693669 0.001387424 -0.001597077 0.005468712 0.000027726 0.003801040 0.001887406 -0.003207257 0.007711921 -0.007756793 -0.008128334 -0.005430221 0.004535334 0.000080763 -0.004344269 -0.002601893 0.003947671 -0.007189365 0.002090106 0.001653778 0.002448835 -0.007785680 0.004831261 -0.005257439 0.004861149 0.000798266 -0.007111289 -0.002493273 0.002175687 -0.005485087 0.002178356 0.004150266 -0.003433415 -0.009138005 -0.003796158 -0.002847707 -0.004212809 -0.001282881 -0.008302660 -0.004235850 -0.000762004 -0.000509286 0.003267327 0.070864333 0.013390609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.559237349839 -725.559269538675 -0.000032188836 -725.559268190517 0.000001348158 -725.559270125498 -0.000001934981 -725.559210672383 0.000059453115 -725.559210420330 0.000000252053 -725.559210845877 -0.000000425546 -725.559210885711 -0.000000039835 -725.559210894533 -0.000000008821 -725.559210894678 -0.000000000146 -725.559210894673 0.000000000006 -725.559210894676 -0.000000000003 -725.559210895 12 7.223268858331e+02 -3.554309268174e+03 1.181407263927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781108 -18.772536 -18.770054 -18.766218 -18.763175 -18.756146 -9.984075 -9.961802 -9.958306 -9.957831 -9.955129 -9.954652 -9.936991 -0.964657 -0.955057 -0.944421 -0.930766 -0.924724 -0.919620 -0.719370 -0.692711 -0.635831 -0.617589 -0.577050 -0.538732 -0.507651 -0.486242 -0.472122 -0.455478 -0.443536 -0.435861 -0.424646 -0.413165 -0.406850 -0.400850 -0.375679 -0.369794 -0.365936 -0.354201 -0.331631 -0.321580 -0.310546 -0.293515 -0.287989 -0.282314 -0.276906 -0.250500 -0.238450 -0.229033 -0.223435 -0.209440 -0.201985 -0.063466 0.011382 0.025121 0.033187 0.065080 0.086354 0.093420 0.099635 0.103924 0.118482 0.127936 0.134485 0.139652 0.142159 0.151685 0.161698 0.164343 0.173052 0.173710 0.183827 0.191961 0.206206 0.210556 0.219374 0.238006 0.255351 0.271145 0.280748 0.294086 0.319520 0.321365 0.323496 0.338031 0.354859 0.361888 0.365689 0.384814 0.393548 0.425475 0.428710 0.435937 0.457403 0.466008 0.475738 0.487827 0.513012 0.558801 0.591698 0.624137 0.635387 0.639539 0.676473 0.693788 0.723368 0.735815 0.746230 0.769802 0.788229 0.804217 0.820859 0.844998 0.858545 0.875137 0.883030 0.898524 0.908762 0.912741 0.951160 0.962453 0.980841 1.002722 1.005121 1.031865 1.061297 1.064701 1.079133 1.103161 1.112987 1.119575 1.138426 1.143760 1.180165 1.232604 1.247989 1.294664 1.328346 1.429163 1.606820 1.622344 1.654172 1.739423 1.769807 1.804350 22.407732 22.473255 22.528163 22.543182 22.603187 22.636726 22.651314 41.448726 41.490551 41.505256 41.521309 41.539901 41.557124 29.119532 29.118517 29.118299 29.117898 29.117710 29.118231 15.955685 15.958444 15.957412 15.958399 15.958765 15.958464 15.958541 2.456617 2.424624 2.474648 2.598961 2.658634 2.693948 1.775809 1.698819 1.695456 1.682591 1.594008 1.677037 1.635592 1.571162 1.509280 1.444064 1.464676 1.442974 1.713854 1.328598 1.503349 1.469087 1.325540 1.762639 1.662103 1.731349 1.695819 1.835633 2.099712 2.150321 2.214683 2.114371 2.132607 2.205558 2.228189 2.317886 2.267810 2.238467 2.251072 2.106273 1.692284 1.680093 1.897162 1.617079 1.717003 1.722585 1.621363 1.544227 1.602080 1.596937 1.635201 1.763577 1.400455 1.541338 1.628469 1.614284 1.454127 1.592503 1.522761 1.583955 1.633950 1.982524 1.633629 1.855642 2.003797 1.739736 1.565660 1.957875 2.137392 2.126296 1.754971 1.950853 1.700484 1.933051 1.819536 1.934364 1.791526 1.896910 2.298292 2.191523 1.919880 1.928678 2.099324 2.774369 2.341307 2.416263 2.122253 2.286383 2.589063 2.474381 2.351332 2.523435 2.493137 2.652682 2.648404 2.776737 2.637810 2.789055 2.934763 3.037829 2.989318 2.942265 2.852473 3.116293 2.931092 2.949578 2.932193 2.651920 2.901049 2.650748 2.947704 2.719408 2.848064 2.841488 2.661856 2.709536 2.676872 2.727499 2.757638 2.680882 2.971493 2.951793 3.022324 3.040686 3.184243 3.257666 4.631583 4.928798 4.946309 5.016439 5.132331 5.032145 57.416298 57.408841 57.393612 57.400776 57.389715 57.384884 57.381714 105.853243 105.851872 105.847977 105.847775 105.843749 105.843063 7.223268858331D+02 PT3484.500S 2018-04-19T08:38:23.000+02:00 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 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.291810 -0.464440 -0.448083 -0.466526 -0.439584 -0.230469 -0.173595 -0.033541 -0.064971 -0.177000 -0.390907 -0.081486 -0.532620 0.245918 0.227880 0.264652 0.236344 0.210974 0.250389 0.352944 0.225584 0.372652 0.357297 0.211980 0.252448 0.228924 0.357048 0.00000 -18.75615 -9.98407 -9.96180 -9.95831 -9.95783 -9.95513 -9.95465 -9.93699 -0.96466 -0.95506 -0.94442 -0.93077 -0.92472 -0.91962 -0.71937 -0.69271 -0.63583 -0.61759 -0.57705 -0.53873 -0.50765 -0.48624 -0.47212 -0.45548 -0.44354 -0.43586 -0.42465 -0.41316 -0.40685 -0.40085 -0.37568 -0.36979 -0.36594 -0.35420 -0.33163 -0.32158 -0.31055 -0.29352 -0.28799 -0.28231 -0.27691 -0.25050 -0.23845 -0.22903 -0.22344 -0.20944 -0.20198 -0.06347 0.01138 0.02512 0.03319 0.06508 0.08635 0.09342 0.09963 0.10392 0.11848 0.12794 0.13448 0.13965 0.14216 0.15168 0.16170 0.16434 0.17305 0.17371 0.18383 0.19196 0.20621 0.21056 0.21937 0.23801 0.25535 0.27114 0.28075 0.29409 0.31952 0.32137 0.32350 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0.45998 0.00302 -1.30159 -0.57522 0.54635 -0.93954 -0.18636 0.51792 -0.32150 0.37628 0.10435 -0.17229 -0.14734 -0.48713 -0.11854 0.01555 -0.06724 -0.03025 -0.11252 -0.06372 0.02663 -0.21004 0.03976 -0.32342 0.18096 -0.10396 -0.25201 -0.12354 0.19620 -0.06746 -0.11091 -0.06716 -0.07736 0.07699 0.06788 -0.03392 0.03396 0.00694 -0.00217 0.02237 0.00551 0.03241 -0.04524 -0.00261 0.00159 0.00328 -0.00269 -0.00033 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13237 0.85942 0.94011 0.92583 1.33197 0.93949 1.14226 0.48309 0.17108 0.37792 1.13234 0.85948 0.94014 0.93406 1.25124 1.21494 0.97125 0.49833 0.45035 0.23035 1.13235 0.85946 0.94445 0.92639 1.22780 1.10153 1.10757 0.45993 0.30917 0.37816 1.13233 0.85949 0.94219 0.91793 1.34417 0.96100 1.13952 0.53218 0.23349 0.40824 1.13232 0.85958 0.93886 0.91723 1.09946 1.00967 1.33321 0.37522 0.29889 0.52551 1.13255 0.85917 0.97500 0.87113 0.97359 1.12527 1.26545 0.37936 0.26518 0.40904 1.17445 0.81401 0.74165 0.57835 0.84750 0.94006 0.75834 0.02829 0.20691 0.03974 1.17448 0.81394 0.74231 0.57964 0.89229 0.72862 0.91679 0.07556 -0.05422 0.12811 1.17443 0.81401 0.74792 0.52559 0.84644 0.94868 0.75743 0.01281 0.20848 0.01905 1.17440 0.81400 0.74466 0.58397 0.93097 0.75391 0.88306 0.20136 0.00498 0.06988 1.17441 0.81419 0.74391 0.64088 0.92184 0.69148 0.97119 0.14967 0.03042 0.25010 1.17473 0.81379 0.80630 0.46528 0.60197 0.92350 0.91379 0.15833 0.11008 0.10583 1.17437 0.81430 0.74868 0.67562 0.96437 0.81898 0.84439 0.20030 0.13020 0.14522 0.50889 0.21611 0.51329 0.28083 0.51459 0.23614 0.50797 0.26712 0.51429 0.26665 0.50959 0.24720 0.48739 0.16403 0.50772 0.26376 0.46938 0.15723 0.46617 0.17111 0.51296 0.28460 0.51085 0.24643 0.51416 0.25606 0.48593 0.14955 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 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.303530 -0.482498 -0.446799 -0.470534 -0.489950 -0.255733 -0.129304 0.002489 -0.054844 -0.161201 -0.388091 -0.073602 -0.516426 0.274995 0.205881 0.249271 0.224908 0.219060 0.243208 0.348588 0.228523 0.373391 0.362716 0.202440 0.242728 0.229788 0.364527 0.00000 -1.34660077e+00 -6.38910418e-01 -1.03561843e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4227 -1.6239 -2.6323 4.6131 -66.4204 -77.3204 -79.8087 -8.3532 -6.7757 1.0665 8.0961 -2.8039 -5.2922 -8.3532 -6.7757 1.0665 -63.2670 20.1074 -67.3515 -13.2803 19.2518 8.8009 -17.0993 2.7998 -12.8798 -2.5025 -1176.6732 -795.1692 -758.4156 -88.7485 -75.5895 -27.1060 -150.3702 -27.1891 -204.5408 -369.6957 -368.1850 -294.2965 -47.8480 -26.6270 -55.0031 0 -725.5592109 3.185E-9 3.905E-5 6.0192521,-2.0846463,-3.9346058,-6.2103831,-5.0375321,0.7928963 C01 [X(C7H14O6)] -1.3466008 -0.6389104 -1.0356184 @ 0.000031908 -0.000022864 0.000002484 -0.000126756 0.000057810 0.000085740 -0.000048962 0.000033074 -0.000065291 0.000018989 0.000018575 -0.000060274 0.000033205 -0.000060006 0.000018239 -0.000026522 0.000032145 0.000032137 0.000048249 0.000014274 -0.000036645 -0.000046143 0.000011237 -0.000005558 0.000043018 -0.000127979 0.000008579 -0.000029299 -0.000027781 0.000061598 0.000009785 0.000115631 -0.000035551 0.000032778 -0.000071503 -0.000034011 -0.000003535 0.000012901 0.000022777 -0.000051105 0.000005285 -0.000000276 0.000035174 0.000004006 -0.000004493 0.000021408 -0.000027539 -0.000003873 -0.000012141 0.000023211 -0.000008929 0.000018516 -0.000027171 0.000002662 -0.000009086 -0.000027177 -0.000021457 0.000078515 -0.000026593 -0.000003096 0.000003120 0.000013436 0.000009696 0.000005008 0.000011499 0.000028902 0.000007075 0.000032263 0.000021000 0.000006893 0.000001597 -0.000003820 0.000009444 -0.000001232 -0.000003523 0.000004433 -0.000005286 -0.000008518 -0.000053968 0.000038187 0.000001500 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000298225 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000298225-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 000298225 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000079 0.059368 0.016392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.0159403199 158 368 158 52 52 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 27 27 27 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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180416 0.000000 3.224018 3.716496 0.000000 3.688925 4.144011 3.792787 0.000000 5.131780 3.621526 2.681818 4.680704 0.000000 4.197639 5.537717 2.981007 2.668525 4.732923 0.000000 2.525565 1.484838 2.465216 2.983204 2.984520 4.060297 0.000000 1.464756 2.484101 2.994022 2.446226 4.366143 3.666947 1.549834 0.000000 2.900987 2.401756 1.470510 4.016725 2.385721 4.113426 1.543754 2.592772 0.000000 2.404317 3.856156 3.124112 1.452939 4.760428 2.412679 2.610267 1.549253 3.406175 0.000000 4.386159 2.888274 2.445455 5.037149 1.482800 5.144531 2.553839 3.951184 1.533326 4.737795 0.000000 2.955739 4.707836 2.481133 2.449616 4.630786 1.264311 3.281526 2.622583 3.398054 1.534836 4.687587 0.000000 1.469578 3.218935 4.384433 4.834210 5.939632 5.659365 3.241342 2.461598 3.671679 3.702098 4.953161 4.422725 0.000000 3.423340 2.139787 2.744110 2.495437 2.636747 3.819213 1.108459 2.166973 2.183435 2.681367 2.788150 3.355357 4.256565 0.000000 2.118977 2.542123 4.063816 2.647379 5.071127 4.487698 2.152222 1.114648 3.485503 2.141667 4.683764 3.523056 2.572460 2.596647 0.000000 2.569894 2.642679 2.069437 4.718180 3.356321 4.720891 2.171355 2.818604 1.101803 3.833810 2.177288 3.813041 3.069146 3.088900 3.679467 0.000000 2.574151 4.588131 4.062986 2.115400 5.862857 2.988881 3.523110 2.143154 4.341961 1.114932 5.749909 2.113429 3.725115 3.704145 2.399070 4.581125 0.000000 4.927131 3.822171 2.748986 5.929486 2.138358 5.628213 3.503069 4.754957 2.171627 5.491337 1.108072 5.198290 5.458626 3.830087 5.575932 2.447042 6.465729 0.000000 4.680602 2.457354 3.401838 5.450039 2.147262 5.992206 2.722372 4.199371 2.174802 5.225194 1.104572 5.448392 4.959062 3.005245 4.712122 2.601222 6.191368 1.821457 0.000000 3.718481 0.989440 4.451814 4.061192 4.130068 5.878288 2.032882 2.788341 3.254981 4.043078 3.660234 5.118248 3.701867 2.308860 2.474258 3.601043 4.704373 4.666374 3.153803 0.000000 2.707506 4.980935 2.493159 3.458001 5.032655 2.086506 3.656312 2.940950 3.450329 2.265944 4.822013 1.104844 4.129456 4.008778 3.920916 3.563923 2.579953 5.145721 5.615906 5.537924 0.000000 4.065830 4.065977 0.998352 3.783861 2.099059 2.914919 2.805486 3.550122 1.992761 3.481608 2.432148 2.820681 5.239142 2.695535 4.538876 2.854447 4.513138 2.792159 3.446870 4.691616 3.110405 0.000000 4.311080 4.850062 3.765930 1.003232 4.656524 2.035788 3.555282 3.194078 4.303809 1.974862 5.224725 2.309981 5.586440 2.951866 3.585770 5.088928 2.640950 6.033404 5.787210 4.851050 3.411883 3.576302 0.000000 2.132500 3.552143 5.203797 4.862521 6.607117 6.091725 3.712656 2.735251 4.483037 3.883299 5.736509 4.885310 1.110393 4.593351 2.386521 4.038110 3.700861 6.361549 5.644123 3.750353 4.744456 5.983019 5.722476 0.000000 2.138966 2.568918 4.363024 5.198168 5.494055 6.115159 3.002647 2.773254 3.334918 4.230364 4.369037 4.940379 1.105604 4.068906 2.875905 2.677172 4.484730 4.866903 4.188129 3.154784 4.711807 5.161756 5.953742 1.802965 0.000000 2.061795 4.203968 4.855666 5.675986 6.663321 6.137693 4.165248 3.367641 4.303014 4.406835 5.586194 4.877036 1.101594 5.205994 3.594601 3.509973 4.301759 5.913353 5.665711 4.762331 4.348725 5.793602 6.351094 1.805894 1.812990 0.000000 6.081463 4.373331 3.538156 5.578232 0.987077 5.553147 3.918466 5.339505 3.263559 5.733517 2.048115 5.551972 6.826466 3.542211 6.009024 4.135482 6.839946 2.374850 2.509079 4.841067 5.935776 2.894975 5.496422 7.508334 6.303068 7.528657 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,11,12,9,10,7,8,5,6,3,4,2,1/CRV:3.3,9.1/rA:27OOOOOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s3s7;s4s8;s5s9;s6s10;s1;s7;s8;s9;s10;s11;s11;s2;s12;s3;s4;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8117122 0.7068830 0.4976486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5379 LenP2D= 18355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.314633189423 -725.394678219921 -0.080045030498 -725.499295504640 -0.104617284719 -724.889840510689 0.609454993951 -725.487983544917 -0.598143034228 -725.558637858946 -0.070654314030 -725.558879564092 -0.000241705146 -725.559012667985 -0.000133103893 -725.559020658426 -0.000007990441 -725.559186718989 -0.000166060563 -725.559186705295 0.000000013694 -725.559186971020 -0.000000265724 -725.559187059755 -0.000000088735 -725.559187091052 -0.000000031298 -725.559187091622 -0.000000000569 -725.559187091671 -0.000000000049 -725.559187091658 0.000000000013 -725.559187092 17 7.223270185677e+02 -3.554309464045e+03 1.181407318065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 1.17D+02 3.69D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 4.99D+01 2.11D+00. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 1.14D-01 3.66D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 3.43D-05 5.34D-04. 50 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 1.86D-09 5.28D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 1.75D-13 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 377 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.390 -1.315 107.350 -0.814 -1.948 84.900 139.123 -7.861 181.986 -2.627 -4.977 144.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210.400S 2018-04-19T08:43:33.000+02:00 -18.78111 -18.77253 -18.77005 -18.76619 -18.76318 -18.75616 -9.98407 -9.96181 -9.95830 -9.95783 -9.95513 -9.95465 -9.93699 -0.96466 -0.95506 -0.94442 -0.93076 -0.92472 -0.91963 -0.71937 -0.69271 -0.63583 -0.61759 -0.57705 -0.53873 -0.50765 -0.48624 -0.47212 -0.45548 -0.44354 -0.43586 -0.42464 -0.41317 -0.40685 -0.40085 -0.37568 -0.36980 -0.36593 -0.35420 -0.33163 -0.32158 -0.31054 -0.29351 -0.28799 -0.28231 -0.27690 -0.25050 -0.23845 -0.22902 -0.22344 -0.20944 -0.20198 -0.06346 0.01138 0.02512 0.03319 0.06509 0.08636 0.09342 0.09963 0.10393 0.11848 0.12794 0.13449 0.13966 0.14216 0.15169 0.16170 0.16434 0.17304 0.17371 0.18382 0.19197 0.20621 0.21055 0.21940 0.23801 0.25536 0.27113 0.28073 0.29410 0.31953 0.32136 0.32350 0.33804 0.35488 0.36190 0.36571 0.38482 0.39362 0.42550 0.42872 0.43598 0.45741 0.46602 0.47578 0.48782 0.51301 0.55880 0.59173 0.62412 0.63540 0.63954 0.67647 0.69379 0.72337 0.73581 0.74622 0.76980 0.78824 0.80423 0.82087 0.84500 0.85855 0.87514 0.88303 0.89854 0.90876 0.91273 0.95116 0.96245 0.98084 1.00272 1.00512 1.03186 1.06131 1.06470 1.07913 1.10316 1.11299 1.11957 1.13844 1.14376 1.18016 1.23261 1.24799 1.29467 1.32838 1.42914 1.60682 1.62236 1.65417 1.73943 1.76981 1.80437 22.40773 22.47326 22.52816 22.54318 22.60319 22.63672 22.65131 41.44873 41.49054 41.50526 41.52133 41.53990 41.55712 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 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.303570 -0.482404 -0.446907 -0.470560 -0.489963 -0.255759 -0.129757 0.002684 -0.054558 -0.161014 -0.388056 -0.073492 -0.516485 0.275048 0.205816 0.249226 0.224844 0.219063 0.243196 0.348570 0.228454 0.373365 0.362724 0.202449 0.242750 0.229805 0.364531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.303570 -0.133833 -0.073542 -0.107836 -0.125432 -0.255759 0.145291 0.208500 0.194668 0.063830 0.074202 0.154962 0.158519 0.00000 -1.33209143e+00 1.18064032e+00 3.54431045e-01 9.83899124e+01 -1.31472194e+00 1.07350478e+02 -8.14349874e-01 -1.94753145e+00 8.48997036e+01 -0.0013 -0.0011 -0.0007 8.5739 11.6067 12.9841 49.7226 51.6413 72.7599 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 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|A|A|A 49.5941 51.5328 72.7497 95.4955 109.5833 139.1057 165.9788 172.9657 193.5692 213.3199 234.8466 255.3863 265.0326 286.0099 296.8179 322.5811 349.4230 401.2507 402.8953 461.8621 535.5161 569.1823 609.7069 623.6043 684.9675 705.7444 802.6734 818.3321 889.4139 908.5558 938.4978 963.0181 981.7540 1002.5460 1045.4948 1058.2536 1078.4517 1084.6967 1104.7444 1120.2940 1140.5441 1162.8450 1169.8922 1217.2219 1238.0664 1251.5102 1270.7589 1281.1766 1305.9151 1325.0852 1336.2323 1343.9010 1363.4602 1381.1376 1393.6953 1416.9658 1436.4372 1454.3916 1464.6910 1482.9819 1581.6897 2920.2155 2934.7582 2946.4501 2984.8943 3009.4735 3043.8417 3053.4898 3065.3979 3083.0931 3107.9451 3363.8789 3455.9162 3579.9965 3613.1645 6.1695 5.2169 3.5923 3.5999 3.3917 3.1750 4.5034 2.3353 2.4002 1.5367 2.7154 2.3642 1.4592 3.9410 4.1158 4.0485 4.0815 3.7935 4.0741 5.3933 1.1592 4.3434 1.1499 3.3241 3.8410 3.2761 3.8099 3.1328 3.5925 2.6607 2.3573 4.0574 4.0245 2.5514 3.0505 2.7277 3.1667 2.1912 1.9543 1.2608 1.1164 1.5500 1.0999 1.2172 1.2499 1.2460 1.4033 1.4187 1.3545 1.2386 1.2098 1.3065 1.2619 1.5003 1.5089 1.4831 1.1432 1.0539 1.0784 1.0545 7.3755 1.0797 1.0835 1.0370 1.0590 1.0843 1.0967 1.0921 1.1049 1.0860 1.1019 1.0639 1.0647 1.0666 1.0671 0.0089 0.0082 0.0112 0.0193 0.0240 0.0362 0.0731 0.0412 0.0530 0.0412 0.0882 0.0909 0.0604 0.1899 0.2136 0.2482 0.2936 0.3599 0.3896 0.6778 0.1959 0.8291 0.2519 0.7616 1.0618 0.9614 1.4462 1.2361 1.6744 1.2941 1.2233 2.2170 2.2855 1.5109 1.9645 1.7998 2.1700 1.5189 1.4053 0.9323 0.8557 1.2349 0.8870 1.0626 1.1288 1.1499 1.3351 1.3720 1.3610 1.2813 1.2727 1.3902 1.3821 1.6861 1.7268 1.7545 1.3898 1.3134 1.3631 1.3664 10.8713 5.4248 5.4980 5.3041 5.5592 5.7862 5.9868 5.9991 6.1173 6.0822 6.2712 7.0928 7.4922 8.0544 8.2080 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