Gaussian 09 GINC-KIMIK2080 CBGUSER 000286212 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29495.inp" -scrdir="/scratch/" chk=000286212.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 000286212 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 2 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 3 4 6 7 13 14 13 13 18 8 9 10 16 11 17 12 19 12 20 21 15 22 23 24 25 26 1.4467 1.4352 1.7602 1.7132 1.3767 1.4679 1.2153 1.3924 1.0346 1.3995 1.4024 1.3992 1.1001 1.3951 1.0968 1.3973 1.0896 1.4016 1.089 1.0912 1.5123 1.1043 1.1061 1.0964 1.0982 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 13 1 1 13 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 5 2 2 2 15 15 22 14 14 14 24 24 25 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 7 6 7 7 14 13 18 18 8 9 9 10 16 16 11 17 17 12 19 19 12 20 20 11 21 21 5 6 6 15 22 23 22 23 23 24 25 26 25 26 26 120.295 100.8557 110.4314 107.4693 111.5072 104.5067 116.8285 123.8125 119.0715 116.7411 120.5893 119.3423 120.058 119.895 120.3311 119.7682 120.0276 120.0389 119.9327 119.9428 119.7547 120.3021 119.8358 120.0983 120.0658 120.2406 119.9725 119.787 124.6841 109.3662 125.9107 109.9883 108.3901 100.0741 112.9041 113.5174 111.1143 111.5943 111.7157 111.2573 107.749 107.3712 106.9095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 7 7 3 3 4 4 6 6 14 14 13 13 13 1 1 18 18 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 8 8 19 19 9 9 20 20 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 18 13 18 13 18 8 9 8 9 8 9 5 6 15 22 23 2 5 2 5 10 16 10 16 11 17 11 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 24 25 26 24 25 26 24 25 26 -174.6519 12.6159 58.5619 -114.1703 -60.0211 127.2467 -173.6325 5.1974 -37.1304 141.6994 78.6705 -102.4997 -4.3347 177.827 -74.4065 49.4665 165.866 -173.1671 9.0277 -0.2791 -178.0844 178.708 -2.1668 -0.1134 179.0117 -178.7458 0.9358 0.0903 179.7719 0.0584 179.848 -179.0717 0.7179 -0.012 179.9267 -179.694 0.2448 0.0199 179.9945 -179.7686 0.206 -0.0431 179.9823 -179.9818 0.0435 -171.6204 -50.9205 68.4774 67.1733 -172.1268 -52.7289 -60.4414 60.2585 179.6564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 6786 NPrTT= 34277 LenC2= 6143 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.39D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00629 0.00726 0.00888 0.01412 0.01839 0.01891 0.02070 0.02076 0.02093 0.02096 0.02108 0.02112 0.02121 0.02125 0.02161 0.05109 0.05577 0.05858 0.05883 0.06960 0.10288 0.10925 0.12048 0.13044 0.13746 0.14954 0.15717 0.15992 0.15999 0.16000 0.16000 0.16007 0.16019 0.16457 0.18668 0.19811 0.21731 0.22004 0.22164 0.22446 0.24668 0.24878 0.25205 0.25956 0.27497 0.29845 0.30753 0.31341 0.33020 0.33265 0.33489 0.33848 0.33981 0.34042 0.34093 0.34673 0.34859 0.34923 0.39511 0.41401 0.41915 0.42062 0.45206 0.45551 0.45772 0.46418 0.47596 0.50514 0.58646 0.96492 1.00195 RFO step: Lambda=-5.23523555D-07. 1 2 3 0.00235092 0.00000316 0.00000000 0.00000196 0.00000054 0.00000054 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 D51 D52 D53 D54 3.06835 3.05020 3.50105 3.56849 2.64294 2.83123 2.37253 2.62303 1.93865 2.65173 2.65251 2.67301 2.06539 2.67226 2.06858 2.67450 2.06844 2.67432 2.06862 2.06996 2.89067 2.08656 2.08170 2.09015 2.08553 2.08422 2.12378 1.75802 1.90625 1.91523 1.91993 1.81008 2.01599 2.14339 1.98437 2.11763 2.07052 2.03128 2.18045 2.03876 2.11131 2.13306 2.04361 2.10617 2.13325 2.10060 2.08348 2.09910 2.09590 2.08752 2.09975 2.10703 2.08829 2.08785 2.19325 1.89726 2.19221 1.93323 1.89136 1.80206 1.94612 1.96093 1.92400 1.91327 1.93731 1.93399 1.88839 1.88770 1.90193 3.13057 0.27789 0.87061 -1.98207 -1.17999 2.25051 -2.91315 0.18398 -0.54018 2.55695 1.50715 -1.67891 -0.01197 -3.12200 -1.49407 0.64595 2.68645 -2.93779 0.23535 -0.10658 3.06655 3.09923 -0.05310 0.00622 3.13708 -3.10121 0.02166 -0.00722 3.11564 -0.00064 3.13795 -3.13135 0.00724 0.00261 3.13865 -3.11994 0.01610 -0.00351 -3.14001 3.14111 0.00461 0.00248 3.13898 -3.13351 0.00299 -3.06371 -0.97856 1.13726 1.11163 -3.08641 -0.97059 -1.05839 1.02676 -3.14061 0.00003 0.00011 0.00026 -0.00007 0.00000 -0.00007 0.00016 0.00009 0.00005 0.00003 0.00001 -0.00006 0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00007 0.00004 0.00000 -0.00011 -0.00005 0.00010 -0.00001 -0.00009 -0.00010 0.00016 -0.00006 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00006 -0.00001 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00025 0.00025 0.00021 -0.00030 -0.00002 -0.00005 0.00010 0.00065 0.00015 -0.00009 -0.00001 -0.00015 0.00005 -0.00014 0.00001 -0.00014 -0.00001 -0.00015 -0.00001 -0.00007 0.00010 0.00005 0.00009 0.00004 -0.00011 -0.00013 -0.00017 -0.00015 0.00029 0.00011 0.00004 -0.00013 0.00021 -0.00004 -0.00013 -0.00050 -0.00016 0.00043 -0.00027 0.00017 -0.00026 0.00009 0.00011 -0.00018 0.00007 0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00009 0.00004 0.00005 -0.00009 0.00032 -0.00020 -0.00031 0.00010 -0.00032 0.00022 0.00012 0.00014 -0.00044 0.00019 -0.00002 0.00008 0.00011 0.00010 -0.00175 0.00075 -0.00151 0.00100 -0.00153 0.00097 0.00109 0.00110 0.00115 0.00115 0.00122 0.00122 0.00128 0.00056 -0.00142 -0.00127 -0.00122 0.00314 0.00241 0.00051 -0.00021 0.00028 0.00021 0.00026 0.00018 -0.00031 -0.00019 -0.00030 -0.00017 -0.00009 -0.00015 -0.00001 -0.00007 0.00017 0.00015 0.00005 0.00002 -0.00002 0.00008 0.00004 0.00014 -0.00002 -0.00012 0.00000 -0.00010 -0.00006 -0.00013 0.00011 -0.00013 -0.00019 0.00004 -0.00057 -0.00064 -0.00041 -0.00001 0.00007 0.00074 -0.00038 -0.00015 -0.00008 0.00011 -0.00010 0.00004 0.00017 0.00008 -0.00006 0.00003 -0.00006 0.00004 0.00008 0.00001 0.00011 0.00002 0.00000 0.00011 -0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00013 0.00016 0.00035 0.00009 -0.00023 -0.00060 -0.00035 0.00016 -0.00014 -0.00050 -0.00038 0.00050 -0.00010 0.00011 -0.00007 -0.00004 0.00001 0.00002 -0.00004 -0.00006 -0.00002 0.00008 0.00004 -0.00010 0.00005 -0.00001 0.00000 0.00000 0.00024 -0.00039 0.00013 0.00010 -0.00013 0.00020 -0.00020 0.00000 0.00005 -0.00014 -0.00024 0.00000 0.00005 0.00016 0.00019 -0.00144 0.00043 -0.00174 0.00014 -0.00119 0.00068 0.00116 0.00165 0.00145 0.00194 0.00112 0.00161 0.00005 0.00057 0.00082 0.00054 0.00064 0.00168 0.00221 -0.00026 0.00026 0.00022 0.00058 -0.00033 0.00003 -0.00012 -0.00035 0.00039 0.00016 0.00011 0.00009 -0.00026 -0.00027 -0.00024 -0.00017 -0.00001 0.00007 0.00002 -0.00012 0.00004 -0.00010 0.00005 0.00018 -0.00002 0.00011 0.00052 0.00033 0.00041 0.00075 0.00057 0.00064 0.00083 0.00065 0.00073 0.00024 0.00032 0.00095 -0.00068 -0.00017 -0.00013 0.00022 0.00055 0.00019 0.00008 0.00007 -0.00021 0.00008 -0.00020 0.00005 -0.00005 -0.00001 -0.00004 0.00001 -0.00006 0.00022 0.00001 0.00009 0.00009 -0.00016 -0.00015 -0.00004 0.00001 0.00064 0.00019 -0.00019 -0.00073 -0.00014 0.00012 -0.00027 -0.00099 -0.00054 0.00092 -0.00036 0.00028 -0.00033 0.00006 0.00013 -0.00015 0.00003 -0.00004 -0.00001 0.00005 0.00010 -0.00013 0.00003 -0.00010 0.00005 0.00005 0.00015 -0.00007 -0.00007 -0.00020 -0.00003 -0.00011 0.00002 0.00012 0.00019 -0.00059 -0.00005 -0.00002 0.00013 0.00027 0.00028 -0.00319 0.00119 -0.00325 0.00113 -0.00273 0.00166 0.00226 0.00275 0.00260 0.00309 0.00234 0.00283 0.00133 0.00113 -0.00060 -0.00072 -0.00057 0.00482 0.00462 0.00025 0.00005 0.00051 0.00079 -0.00007 0.00021 -0.00043 -0.00054 0.00010 -0.00001 0.00002 -0.00006 -0.00027 -0.00034 -0.00007 -0.00002 0.00004 0.00009 0.00000 -0.00004 0.00008 0.00004 0.00002 0.00006 -0.00002 0.00002 0.00046 0.00020 0.00051 0.00062 0.00037 0.00068 0.00026 0.00001 0.00032 3.06859 3.05053 3.50200 3.56780 2.64277 2.83110 2.37275 2.62359 1.93885 2.65180 2.65258 2.67280 2.06547 2.67206 2.06863 2.67444 2.06844 2.67428 2.06863 2.06990 2.89089 2.08657 2.08179 2.09023 2.08538 2.08408 2.12374 1.75803 1.90690 1.91542 1.91974 1.80935 2.01585 2.14352 1.98411 2.11663 2.06998 2.03220 2.18008 2.03903 2.11098 2.13312 2.04373 2.10602 2.13328 2.10056 2.08347 2.09915 2.09600 2.08739 2.09978 2.10693 2.08833 2.08791 2.19339 1.89719 2.19214 1.93302 1.89133 1.80195 1.94614 1.96105 1.92419 1.91268 1.93725 1.93397 1.88852 1.88796 1.90221 3.12738 0.27908 0.86736 -1.98093 -1.18272 2.25217 -2.91090 0.18673 -0.53758 2.56004 1.50948 -1.67608 -0.01065 -3.12087 -1.49467 0.64523 2.68588 -2.93297 0.23996 -0.10634 3.06660 3.09973 -0.05231 0.00615 3.13729 -3.10164 0.02112 -0.00713 3.11563 -0.00062 3.13789 -3.13162 0.00690 0.00254 3.13863 -3.11990 0.01619 -0.00351 -3.14005 3.14119 0.00465 0.00251 3.13905 -3.13354 0.00300 -3.06325 -0.97835 1.13777 1.11226 -3.08603 -0.96991 -1.05813 1.02677 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000044 0.007891 0.002351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.840951e-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 1 1 2 2 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 14 14 15 15 15 3 4 6 7 13 14 13 13 18 8 9 10 16 11 17 12 19 12 20 21 15 22 23 24 25 26 1.6237 1.6141 1.8527 1.8884 1.3986 1.4982 1.2555 1.388 1.0259 1.4032 1.4036 1.4145 1.093 1.4141 1.0946 1.4153 1.0946 1.4152 1.0947 1.0954 1.5297 1.1042 1.1016 1.1061 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 3 3 3 4 4 6 13 1 1 13 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 2 2 5 2 2 2 15 15 22 14 14 14 24 24 25 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 6 7 6 7 7 14 13 18 18 8 9 9 10 16 16 11 17 17 12 19 19 12 20 20 11 21 21 5 6 6 15 22 23 22 23 23 24 25 26 25 26 26 121.6838 100.7273 109.2203 109.7348 110.0042 103.7099 115.5078 122.8074 113.6963 121.3312 118.6319 116.3835 124.9303 116.8123 120.9691 122.2156 117.0901 120.6746 122.2262 120.3556 119.3748 120.2693 120.0863 119.6062 120.3067 120.7241 119.65 119.6252 125.6637 108.7049 125.6044 110.7658 108.367 103.2507 111.5044 112.3527 110.2369 109.6223 110.9995 110.8097 108.1967 108.157 108.9725 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 3 3 4 4 7 7 3 3 4 4 6 6 14 14 13 13 13 1 1 18 18 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 8 8 19 19 9 9 20 20 2 2 2 22 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 14 14 14 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 13 18 13 18 13 18 8 9 8 9 8 9 5 6 15 22 23 2 5 2 5 10 16 10 16 11 17 11 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 24 25 26 24 25 26 24 25 179.3684 15.922 49.8824 -113.5641 -67.6086 128.9449 -166.9112 10.5411 -30.9499 146.5024 86.3532 -96.1944 -0.686 -178.8776 -85.6039 37.0102 153.9223 -168.3228 13.4843 -6.1068 175.7003 177.5725 -3.0426 0.3565 179.7414 -177.686 1.2408 -0.4137 178.5132 -0.0365 179.7914 -179.4131 0.4148 0.1497 179.8313 -178.7593 0.9224 -0.2013 -179.9096 179.9723 0.2641 0.1422 179.8505 -179.5372 0.1711 -175.5374 -56.0672 65.16 63.6918 -176.838 -55.6109 -60.6413 58.8289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.949390 0.000000 1.446731 4.706520 0.000000 1.435213 4.410685 2.499545 0.000000 3.127230 2.297028 4.412301 3.280248 0.000000 1.760228 2.259473 2.480051 2.583602 2.323897 0.000000 1.713165 4.575289 2.599687 2.607226 3.209045 2.746650 0.000000 2.708074 4.761378 3.888812 3.062803 2.839569 3.429901 1.399494 0.000000 2.693785 5.487164 2.910825 3.795328 4.411197 3.656975 1.402445 2.427260 0.000000 4.004551 5.794863 5.018473 4.421232 3.870168 4.669391 2.422478 1.399225 2.799338 0.000000 3.992449 6.402157 4.302661 4.954487 5.133741 4.836005 2.423064 2.801542 1.395075 2.426787 0.000000 4.507085 6.534736 5.182581 5.205416 4.908178 5.252191 2.794179 2.421140 2.419947 1.397272 1.401552 0.000000 2.786531 1.376694 3.809507 3.218213 1.215285 1.392356 3.310281 3.444763 4.376133 4.578082 5.312112 5.394594 0.000000 5.197457 1.467854 6.102509 5.472733 2.749687 3.624129 5.616769 5.486760 6.582840 6.359696 7.324183 7.223177 2.423619 0.000000 5.622735 2.441119 6.638778 5.509224 3.140700 4.250933 6.229769 5.969137 7.383700 6.939314 8.185608 7.986844 3.063025 1.512254 0.000000 2.875553 4.436386 4.256653 2.786670 2.262929 3.385994 2.173391 1.100062 3.426633 2.167118 3.901519 3.416774 3.111628 5.003292 5.244191 0.000000 2.843569 5.748905 2.488628 4.080431 5.049880 3.788795 2.170253 3.421224 1.096846 3.896176 2.162492 3.414794 4.767856 6.983822 7.830344 4.332791 0.000000 2.436934 2.344574 2.599470 3.310921 3.201387 1.034618 3.554050 4.395523 4.222406 5.585642 5.447628 6.028986 2.074964 3.811443 4.524592 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.34897 -18.80826 -18.76514 -18.76307 -18.76102 -14.04181 -10.06265 -9.96363 -9.95387 -9.93975 -9.93498 -9.93315 -9.93092 -9.92872 -9.89263 -7.95027 -5.96998 -5.96738 -5.96570 -1.11119 -1.04034 -0.98575 -0.95831 -0.86176 -0.82262 -0.75008 -0.71019 -0.70790 -0.65529 -0.61720 -0.57976 -0.57200 -0.54251 -0.52397 -0.49512 -0.47794 -0.45285 -0.44393 -0.43692 -0.42387 -0.42018 -0.40935 -0.40372 -0.39587 -0.37878 -0.36072 -0.35307 -0.34899 -0.33431 -0.32804 -0.30963 -0.29959 -0.28554 -0.28295 -0.27577 -0.26545 -0.26294 -0.25787 -0.24801 -0.24281 -0.08782 -0.06030 -0.02876 -0.01437 0.02747 0.04912 0.06393 0.07876 0.08098 0.09564 0.10292 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74090 1.22758 0.97493 1.00628 1.15719 0.38094 1.79849 1.80015 1.80074 0.20869 0.20825 0.20704 0.73223 0.74963 0.76293 0.43378 0.43404 0.21816 1.13232 0.85937 0.94699 0.87512 1.06278 1.18126 1.20221 0.24175 0.37217 0.40310 1.13252 0.85905 0.95674 1.02219 1.20417 1.16389 1.04850 0.44229 0.40417 0.33726 1.13254 0.85901 0.96148 1.01746 1.19263 1.16079 1.05847 0.41386 0.38733 0.31200 1.13242 0.85926 0.96850 0.83836 1.22376 1.13569 1.06453 0.41317 0.37959 0.24490 1.15922 0.83102 0.81094 0.81736 1.01849 1.07511 1.01068 0.31913 0.35722 0.31526 1.17419 0.81392 0.75013 0.51483 0.88515 0.87124 0.93522 0.07743 0.04456 0.05303 1.17440 0.81400 0.76128 0.52381 0.90918 0.83053 0.87003 0.13157 0.04042 0.10177 1.17438 0.81403 0.75565 0.54294 0.86038 0.86072 0.89615 0.03585 0.12892 0.19352 1.17438 0.81413 0.75710 0.51797 0.87072 0.85730 0.89650 0.02275 0.15268 0.16609 1.17438 0.81414 0.75676 0.51238 0.89245 0.84558 0.88588 0.15897 0.07447 0.08673 1.17443 0.81411 0.76143 0.52480 0.88301 0.85443 0.87010 0.11873 0.17329 0.04207 1.17446 0.81440 0.80519 0.08367 0.81880 0.82701 0.85267 0.04174 0.08297 0.09251 1.17444 0.81420 0.75421 0.59146 0.82712 0.82793 0.92683 0.09914 0.10741 0.13285 1.17419 0.81440 0.72769 0.67036 0.91461 0.91795 0.90518 0.18823 0.19850 0.17157 0.50204 0.19552 0.50768 0.20632 0.46997 0.14425 0.51628 0.23595 0.51658 0.23751 0.51678 0.24100 0.51175 0.25871 0.51447 0.26327 0.51034 0.26621 0.50983 0.25781 0.50756 0.23150 -0.1785 -5.0077 -0.7012 5.0597 -73.7527 -102.7493 -94.6493 3.1142 -2.4988 -1.3144 16.6311 -12.3656 -4.2655 3.1142 -2.4988 -1.3144 -6.9507 -50.3219 66.4811 -3.4269 -44.8808 8.0477 -11.2983 -15.7807 30.3463 1.3057 -3068.6872 -1136.3970 -565.3180 66.6466 137.9064 88.8873 134.3875 77.4572 115.6660 -672.2818 -658.6134 -294.1138 40.4074 -18.1327 48.4826 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035788 0.000000 1.623703 4.896661 0.000000 1.614098 4.573461 2.827506 0.000000 3.182317 2.362152 4.634606 3.332714 0.000000 1.852674 2.264473 2.681169 2.838526 2.352033 0.000000 1.888361 4.807603 2.867242 2.873428 3.403497 2.942219 0.000000 2.841557 5.100794 4.138481 3.209913 3.150058 3.670652 1.403233 0.000000 2.809245 5.635370 3.069707 4.056131 4.581359 3.744168 1.403647 2.488944 0.000000 4.147481 6.171519 5.253082 4.585073 4.231516 4.903446 2.400103 1.414498 2.847168 0.000000 4.127485 6.615566 4.471640 5.207412 5.371553 4.959120 2.403687 2.853155 1.414101 2.460155 0.000000 4.650194 6.844819 5.384406 5.417067 5.222081 5.433938 2.762864 2.455043 2.451301 1.415284 1.415188 0.000000 2.854078 1.398581 4.009835 3.362462 1.255489 1.388049 3.523150 3.755795 4.514673 4.913443 5.509462 5.671844 0.000000 5.292503 1.498221 6.321151 5.603695 2.795589 3.647799 5.840768 5.828461 6.743553 6.760480 7.555030 7.558140 2.450588 0.000000 5.836189 2.491926 6.936254 5.742538 3.360645 4.387735 6.627229 6.506764 7.701981 7.546519 8.587151 8.513842 3.216663 1.529679 0.000000 2.960241 4.823256 4.480384 2.830095 2.619446 3.644612 2.177614 1.092957 3.468238 2.200843 3.945710 3.458624 3.462758 5.403379 5.862714 0.000000 2.900079 5.784895 2.558884 4.321037 5.128785 3.781356 2.176278 3.467519 1.094643 3.941178 2.202008 3.457397 4.803176 7.037889 8.015733 4.351254 0.000000 2.452050 2.414792 2.671278 3.496846 3.260248 1.025892 3.711116 4.609504 4.268031 5.803808 5.540481 6.191510 2.111880 3.910534 4.656611 4.650596 4.049746 0.000000 5.012870 6.699396 6.239041 5.209877 4.590698 5.678874 3.397984 2.172053 3.941728 1.094573 3.451106 2.182394 5.472001 7.082145 7.773095 2.534248 5.035733 6.632104 0.000000 4.983119 7.414859 5.046226 6.157354 6.362440 5.765581 3.402292 3.947796 2.174277 3.451453 1.094667 2.182786 6.400807 8.387588 9.497067 5.040368 2.538813 6.222617 4.354666 0.000000 5.745429 7.777870 6.438596 6.475068 6.141284 6.483235 3.858241 3.443764 3.440805 2.176401 2.176046 1.095377 6.650715 8.395254 9.382915 4.364150 4.364196 7.232240 2.508917 2.509072 0.000000 5.353390 2.122820 6.535689 5.671351 2.471097 3.882803 5.551653 5.329924 6.461702 6.100388 7.099971 6.934842 2.563922 1.104158 2.190290 4.912393 6.906112 4.360380 6.310790 7.952600 7.692223 0.000000 6.053078 2.052986 6.905228 6.526617 3.784477 4.285692 6.586839 6.680521 7.340889 7.543647 8.127678 8.215230 3.272763 1.101586 2.198887 6.360417 7.544487 4.341990 7.901240 8.871611 9.015621 1.809452 0.000000 6.864522 3.445888 8.010865 6.730079 4.164221 5.428173 7.522751 7.275012 8.598462 8.209685 9.389621 9.210695 4.189027 2.167864 1.106059 6.596106 8.970495 5.717520 8.322998 10.300278 10.013165 2.551290 2.542687 0.000000 6.037534 2.728799 6.949613 5.935596 4.045669 4.552161 7.087507 7.138994 8.123730 8.275330 9.129045 9.192115 3.625657 2.183537 1.103616 6.523201 8.307039 4.605686 8.592303 10.009089 10.114745 3.107909 2.551030 1.789891 0.000000 5.375908 2.797804 6.620001 5.031185 2.886042 4.207566 6.166674 5.922020 7.362970 7.004966 8.246020 8.085022 3.031318 2.180620 1.102923 5.153931 7.756700 4.652484 7.174692 9.220635 8.968384 2.516613 3.111163 1.788883 1.796070 0.000000 0.8350974 0.3174108 0.2706566 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= 176 176 176 176 176 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6071 LenP2D= 19556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.47295958507 -1101.23528761166 0.237671973405 -1101.86292850547 -0.627640893805 -1101.85810883094 0.004819674524 -1101.98440187729 -0.126293046343 -1102.08205618757 -0.097654310279 -1102.08429986454 -0.002243676977 -1102.08488819848 -0.000588333938 -1102.08498498692 -0.000096788438 -1102.08498729979 -0.000002312875 -1102.08488083970 0.000106460097 -1102.08488112267 -0.000000282976 -1102.08488124697 -0.000000124302 -1102.08488153163 -0.000000284657 -1102.08488154058 -0.000000008946 -1102.08488154165 -0.000000001077 -1102.08488154176 -0.000000000103 -1102.08488154178 -0.000000000023 -1102.08488154178 -0.000000000001 -1102.08488154 19 1.099636970711e+03 -4.924148087995e+03 1.556305286501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02220537e-02 -1.97019393e+00 -2.75866697e-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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018856516 -0.113662540 -0.026505907 -0.001830334 0.010576130 -0.016836247 -0.064268146 0.095982728 -0.143328012 0.060924799 0.091351542 0.164116557 -0.011692553 -0.022894165 0.054741860 0.035288360 -0.022486786 -0.020219101 -0.043557035 -0.050266868 0.015265064 0.015280712 0.003438864 0.016303636 0.000020142 0.011642632 -0.016792990 0.001939069 -0.002562060 0.005971842 -0.006266167 -0.002875339 -0.002247520 -0.008651497 -0.008229390 0.000798692 0.002849130 0.022344584 -0.043009904 0.002904666 -0.005630500 -0.008999116 0.003461834 0.004323822 0.010882600 -0.004735642 0.000663239 -0.003148311 0.001284287 0.000559761 0.001053457 -0.007359100 0.001260270 0.007417502 0.000920877 -0.001238197 0.002665712 -0.002694230 0.000139856 -0.002506913 -0.002054391 -0.002141489 0.000635638 0.002403516 -0.001467075 0.000949292 0.002491695 -0.004659978 0.006178515 0.003996772 -0.004702301 0.000486039 0.002151433 0.002038826 -0.004253403 -0.001664712 -0.001505566 0.000381021 0.164116557 0.036135349 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.15946844366 -1102.15950311167 -0.000034668011 -1102.15949349711 0.000009614555 -1102.15950391094 -0.000010413823 -1102.15950420094 -0.000000290004 -1102.15950425317 -0.000000052231 -1102.15950426220 -0.000000009027 -1102.15950426306 -0.000000000858 -1102.15950426311 -0.000000000053 -1102.15950426310 0.000000000007 -1102.15950426 10 1.097848280344e+03 -4.828028811792e+03 1.509733614421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22735 0.97805 1.00485 1.14799 0.57698 1.79609 1.79729 1.79671 0.20990 0.20911 0.20776 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0.08540 1.17446 0.81420 0.75252 0.60551 0.82378 0.81678 0.92710 0.08356 0.11382 0.14584 1.17423 0.81441 0.72815 0.67363 0.89638 0.91355 0.90977 0.16786 0.19314 0.18643 0.50400 0.19226 0.50576 0.20111 0.47499 0.15200 0.51347 0.24105 0.51363 0.24177 0.51418 0.24640 0.51034 0.25277 0.51574 0.25866 0.50661 0.27632 0.50832 0.26261 0.50755 0.23910 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 O O O O N C C C C C C C C C H H H H H H H H H H H 1.006651 -0.286240 -0.534550 -0.480294 -0.281470 -0.648330 -0.036993 -0.194567 -0.262454 -0.217615 -0.202702 -0.212532 0.404880 -0.257580 -0.657555 0.303737 0.293130 0.373010 0.245480 0.244602 0.239416 0.236890 0.225596 0.217073 0.229067 0.253349 0.00000 -1.72674750e-01 -2.00101649e+00 -3.79032867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4389 -5.0861 -0.9634 5.1951 -71.8958 -103.4043 -94.6752 3.9030 -3.0783 -1.8100 18.0960 -13.4126 -4.6834 3.9030 -3.0783 -1.8100 1.0329 -52.9013 59.0531 0.2411 -53.8901 4.1262 -15.3952 -16.7367 26.8501 2.0471 -3373.3097 -1177.6041 -591.1262 48.8004 156.2794 70.6954 121.7823 101.3320 95.8374 -725.8873 -722.3627 -303.5326 35.0973 -14.8411 45.9948 0 -1102.1595043 8.943E-9 6.314E-5 13.4539237,-9.9719219,-3.4820018,2.9018115,-2.2886506,-1.3456926 C01 [X(C9H11N1O4S1)] -0.1726748 -2.0010165 -0.3790329 @ -0.000261739 0.000070943 0.000073208 0.000057493 -0.000025827 -0.000018284 0.000024744 0.000050600 -0.000013182 0.000040780 0.000027743 0.000111725 -0.000035790 -0.000084493 0.000134734 0.000014389 -0.000127210 -0.000063208 0.000090221 0.000145082 -0.000110735 -0.000078303 -0.000069390 0.000014003 -0.000069985 -0.000136105 0.000039733 0.000030851 0.000034874 -0.000013631 0.000053203 0.000040568 0.000003208 -0.000014970 -0.000003356 -0.000004148 0.000139943 0.000007430 -0.000101632 -0.000062408 -0.000018376 -0.000007188 0.000031366 0.000135892 0.000098646 0.000007786 0.000019039 0.000007295 0.000006039 0.000021207 -0.000008984 0.000050738 -0.000008284 -0.000037827 -0.000000082 -0.000002213 -0.000011451 0.000003506 0.000016596 -0.000014093 0.000007846 0.000014443 -0.000015540 -0.000019641 0.000006152 0.000005008 0.000003703 0.000004198 -0.000028177 -0.000000762 -0.000047851 -0.000026298 -0.000022915 -0.000038014 0.000011892 0.000003986 -0.000033649 -0.000025075 218.16559999999987 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000286212 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30057.inp" -scrdir="/scratch/" chk=000286212-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 000286212 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000292 0.000084 0.025286 0.010782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.522708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1118.2874909768 180 416 180 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.035787 0.000000 1.623703 4.896661 0.000000 1.614097 4.573461 2.827505 0.000000 3.182317 2.362151 4.634605 3.332713 0.000000 1.852675 2.264473 2.681169 2.838525 2.352033 0.000000 1.888361 4.807603 2.867241 2.873428 3.403497 2.942218 0.000000 2.841557 5.100794 4.138481 3.209913 3.150059 3.670652 1.403234 0.000000 2.809245 5.635370 3.069706 4.056130 4.581360 3.744167 1.403646 2.488944 0.000000 4.147480 6.171519 5.253081 4.585072 4.231517 4.903445 2.400103 1.414498 2.847168 0.000000 4.127486 6.615567 4.471640 5.207411 5.371554 4.959121 2.403688 2.853155 1.414102 2.460154 0.000000 4.650194 6.844819 5.384406 5.417066 5.222081 5.433938 2.762865 2.455043 2.451302 1.415284 1.415188 0.000000 2.854079 1.398581 4.009835 3.362462 1.255489 1.388050 3.523150 3.755795 4.514673 4.913442 5.509463 5.671844 0.000000 5.292503 1.498221 6.321150 5.603695 2.795589 3.647799 5.840769 5.828461 6.743553 6.760480 7.555031 7.558140 2.450588 0.000000 5.836188 2.491925 6.936253 5.742538 3.360644 4.387735 6.627229 6.506764 7.701981 7.546518 8.587151 8.513841 3.216662 1.529679 0.000000 2.960240 4.823256 4.480384 2.830095 2.619446 3.644611 2.177614 1.092956 3.468238 2.200843 3.945710 3.458624 3.462757 5.403379 5.862713 0.000000 2.900079 5.784894 2.558883 4.321036 5.128785 3.781355 2.176278 3.467519 1.094643 3.941178 2.202009 3.457397 4.803176 7.037889 8.015733 4.351253 0.000000 2.452051 2.414792 2.671278 3.496846 3.260247 1.025892 3.711116 4.609504 4.268031 5.803807 5.540482 6.191510 2.111881 3.910534 4.656610 4.650596 4.049745 0.000000 5.012870 6.699395 6.239040 5.209877 4.590699 5.678874 3.397984 2.172052 3.941728 1.094573 3.451105 2.182394 5.472000 7.082146 7.773094 2.534248 5.035733 6.632104 0.000000 4.983119 7.414858 5.046226 6.157353 6.362440 5.765580 3.402291 3.947796 2.174277 3.451452 1.094666 2.182786 6.400806 8.387588 9.497066 5.040367 2.538813 6.222617 4.354666 0.000000 5.745429 7.777870 6.438596 6.475067 6.141285 6.483234 3.858241 3.443763 3.440805 2.176401 2.176046 1.095377 6.650715 8.395254 9.382915 4.364150 4.364196 7.232240 2.508917 2.509072 0.000000 5.353390 2.122820 6.535688 5.671351 2.471097 3.882803 5.551653 5.329924 6.461702 6.100387 7.099971 6.934842 2.563922 1.104159 2.190290 4.912392 6.906112 4.360379 6.310790 7.952600 7.692222 0.000000 6.053078 2.052986 6.905228 6.526617 3.784477 4.285693 6.586839 6.680521 7.340888 7.543647 8.127678 8.215230 3.272763 1.101586 2.198887 6.360417 7.544487 4.341990 7.901240 8.871610 9.015620 1.809452 0.000000 6.864522 3.445888 8.010864 6.730079 4.164220 5.428173 7.522751 7.275012 8.598461 8.209685 9.389621 9.210694 4.189027 2.167864 1.106059 6.596106 8.970495 5.717520 8.322997 10.300278 10.013164 2.551291 2.542688 0.000000 6.037534 2.728799 6.949612 5.935596 4.045669 4.552161 7.087507 7.138994 8.123730 8.275331 9.129045 9.192115 3.625657 2.183537 1.103616 6.523201 8.307039 4.605686 8.592303 10.009089 10.114745 3.107910 2.551031 1.789892 0.000000 5.375907 2.797803 6.620000 5.031184 2.886041 4.207565 6.166674 5.922019 7.362969 7.004966 8.246020 8.085021 3.031317 2.180620 1.102923 5.153931 7.756699 4.652484 7.174692 9.220634 8.968383 2.516614 3.111164 1.788883 1.796070 0.000000 C9H11NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,10,11,8,9,7,13,6,5,3,4,2,1/E:(4,5)(6,7)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;;s1;s1;s7;s7;s8;s9;s10s11;s2s5s6;s2;s14;s8;s9;s6;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8350976 0.3174109 0.2706566 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6071 LenP2D= 19556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.11D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.48799384674 -1100.74067924733 0.747314599405 -1101.66541291438 -0.924733667049 -1101.34377273822 0.321640176157 -1102.00817461641 -0.664401878187 -1102.08033084491 -0.072156228506 -1102.15382962591 -0.073498780991 -1102.15800149776 -0.004171871855 -1102.15928733852 -0.001285840755 -1102.15951748610 -0.000230147579 -1102.15952328564 -0.000005799541 -1102.15952611989 -0.000002834257 -1102.15953888467 -0.000012764774 -1102.15953889166 -0.000000006993 -1102.15953899307 -0.000000101412 -1102.15953920897 -0.000000215901 -1102.15953923510 -0.000000026126 -1102.15953923536 -0.000000000265 -1102.15953923566 -0.000000000292 -1102.15953923574 -0.000000000086 -1102.15953923573 0.000000000016 -1102.15953924 21 1.097848069785e+03 -4.828028579112e+03 1.509733479114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 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= 8.89D-15 1.23D-09 XBig12= 2.68D+02 5.31D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 1.73D+02 2.45D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 8.26D-01 1.48D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 6.05D-04 2.00D-03. 61 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 7.90D-08 2.54D-05. 9 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 1.16D-11 4.83D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 2.84D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.867 10.882 138.619 13.325 -13.290 113.737 261.634 17.547 286.424 43.624 -61.129 281.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1119.300S 2018-03-28T00:18:51.000+02:00 -88.32634 -18.81203 -18.78319 -18.78039 -18.76316 -14.05540 -10.06538 -9.97403 -9.96379 -9.94556 -9.94277 -9.93934 -9.93865 -9.93772 -9.89685 -7.91644 -5.93602 -5.93537 -5.93334 -1.02226 -0.99597 -0.94058 -0.90052 -0.85025 -0.81586 -0.72923 -0.71079 -0.70398 -0.65571 -0.60190 -0.58143 -0.56511 -0.54777 -0.51068 -0.49596 -0.47125 -0.44717 -0.44095 -0.42912 -0.42109 -0.41627 -0.41169 -0.40463 -0.39852 -0.37106 -0.35945 -0.35270 -0.34935 -0.33727 -0.33436 -0.30588 -0.28089 -0.27023 -0.26676 -0.26148 -0.26015 -0.25666 -0.25353 -0.24726 -0.24255 -0.10672 -0.08920 -0.06818 -0.04004 -0.02999 -0.00801 0.01448 0.05308 0.07086 0.07419 0.09161 0.09646 0.10250 0.11134 0.12184 0.13130 0.13914 0.14927 0.15376 0.16467 0.18430 0.19353 0.19492 0.20042 0.22901 0.23683 0.24448 0.24814 0.25302 0.26348 0.27093 0.27940 0.29310 0.30074 0.30702 0.31874 0.32259 0.33187 0.34433 0.34820 0.35595 0.36217 0.37461 0.38116 0.38305 0.40329 0.40932 0.42328 0.43407 0.44906 0.45221 0.45743 0.49762 0.50846 0.53198 0.54016 0.56086 0.56680 0.57688 0.59160 0.61817 0.62675 0.63251 0.65555 0.67517 0.70636 0.71815 0.74082 0.75342 0.76245 0.79684 0.79804 0.81746 0.82126 0.85431 0.85730 0.88255 0.89733 0.91140 0.92667 0.94961 0.96230 0.98344 0.99082 1.01602 1.04917 1.07173 1.08415 1.09454 1.10780 1.14252 1.14854 1.21381 1.24747 1.29544 1.34867 1.40929 1.45687 1.55615 1.66823 1.70306 5.03825 5.06825 5.11485 7.35708 22.25034 22.32208 22.47956 22.50029 22.52420 22.60424 22.60858 22.64187 22.74133 31.45094 41.41525 41.43603 41.49859 41.52737 191.59590 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 O O O O N C C C C C C C C C H H H H H H H H H H H 1.006653 -0.286263 -0.534539 -0.480307 -0.281496 -0.648291 -0.037202 -0.194564 -0.262358 -0.217670 -0.202682 -0.212498 0.404944 -0.257620 -0.657516 0.303753 0.293179 0.373008 0.245500 0.244604 0.239402 0.236895 0.225606 0.217066 0.229051 0.253344 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 S O O O O N C C C C C C C C C 1.006653 -0.286263 -0.534539 -0.480307 -0.281496 -0.275283 -0.037202 0.109189 0.030821 0.027830 0.041922 0.026905 0.404944 0.204881 0.041945 0.00000 -5.68924159e-02 -1.73509153e+00 -1.07869541e+00 1.69867422e+02 1.08818778e+01 1.38618800e+02 1.33250990e+01 -1.32899647e+01 1.13736565e+02 -9.9650 -5.0165 0.0020 0.0023 0.0030 11.2953 27.8221 44.8943 49.8901 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 27.7668 44.8641 49.8633 68.2478 93.0223 112.0645 122.4438 148.1216 202.6499 223.7103 230.4874 249.1230 251.1634 302.8219 350.2907 375.1315 404.1553 416.8352 447.4770 500.2940 524.0781 600.9762 639.9429 649.1267 679.9920 688.7524 697.4681 761.9951 798.7793 816.9406 831.4016 843.3821 932.6675 953.9213 967.7186 974.5882 981.9485 1005.0028 1006.8826 1030.3017 1045.7882 1081.1189 1094.6345 1125.2708 1155.2992 1174.0161 1182.4837 1277.9214 1308.9616 1321.4349 1364.6130 1383.6046 1393.2672 1439.0798 1453.2364 1456.5667 1462.9832 1484.3119 1574.1914 1604.4969 1636.3008 2993.3233 3030.7410 3088.5315 3094.3870 3120.7129 3140.3622 3153.3624 3163.3425 3174.0378 3187.4891 3525.5603 4.6540 3.4312 3.8800 4.8794 5.4285 5.6005 5.3749 7.2652 2.1274 9.6632 2.2763 8.4064 4.7039 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