Gaussian 09 GINC-KIMIK2072 CBGUSER 000292231 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23344.inp" -scrdir="/scratch/" chk=000292231.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 000292231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 13 13 14 8 12 15 5 6 9 7 10 8 11 12 16 12 13 17 15 18 19 14 20 14 21 22 1.2029 1.2016 1.1549 1.4819 1.4153 1.3997 1.3445 1.5112 1.4917 1.3973 1.4818 1.0918 1.5547 1.4017 1.0903 1.4529 1.1209 1.1199 1.4001 1.0943 1.3952 1.0915 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 4 4 8 5 5 12 1 1 6 4 4 13 5 5 5 15 15 18 6 6 14 2 2 7 9 9 14 11 11 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 7 10 10 8 11 11 12 16 16 6 12 12 13 17 17 15 18 19 18 19 19 14 20 20 7 8 8 14 21 21 13 22 22 118.7873 122.4212 118.7911 121.1744 118.6938 120.1235 120.2144 120.6141 119.1691 121.8024 123.3665 114.7958 124.4329 121.9647 113.5944 120.3682 120.8783 118.7486 111.9058 110.5546 110.2148 109.2516 110.2133 104.4409 119.9683 119.5175 120.5142 124.5771 122.1777 113.24 120.506 119.4783 120.0157 119.7375 119.9302 120.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 15 15 10 10 13 13 -1 -2 180.3199 estimate D2E/DX2|estimate D2E/DX2 179.539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 8 8 5 5 16 16 1 1 6 6 4 4 17 17 6 6 20 20 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 10 7 10 8 11 8 11 13 17 13 17 12 16 12 16 15 18 19 15 18 19 1 12 1 12 14 20 14 20 2 8 2 8 2 7 2 7 14 21 14 21 13 22 13 22 11 22 11 22 -14.7643 164.1878 165.01 -16.0379 0.5191 -178.9161 -179.2635 1.3013 179.835 -0.9832 -0.3907 178.7911 -0.2751 -178.0014 -179.2124 3.0613 79.8135 -158.1594 -43.2053 -101.223 20.8041 135.7581 -153.5014 25.4849 25.9419 -155.0718 -1.3151 178.7387 179.2439 -0.7024 -152.4579 26.7247 25.4504 -155.3669 -39.8136 140.9815 141.1719 -38.033 -0.506 179.4774 -179.705 0.2783 0.4041 -179.4786 -179.6503 0.4671 0.5043 -179.6136 -179.479 0.4031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5087 LenP2D= 17918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00659 0.01299 0.01457 0.01559 0.01782 0.01938 0.02055 0.02091 0.02098 0.02105 0.02114 0.02127 0.02171 0.03256 0.04279 0.06601 0.07448 0.07824 0.08543 0.15564 0.15881 0.15995 0.16001 0.16008 0.16065 0.16275 0.20701 0.22001 0.22710 0.22815 0.24511 0.24564 0.24890 0.24991 0.25030 0.25792 0.27783 0.31346 0.31454 0.31666 0.32327 0.32624 0.34316 0.34602 0.34633 0.34659 0.34780 0.35800 0.37814 0.39799 0.41799 0.44542 0.45681 0.45738 0.46951 0.54629 0.82819 1.02874 1.22587 RFO step: Lambda=-7.50181638D-07. 1 2 3 0.00113610 0.00000128 0.00000000 0.00000124 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.38401 2.38994 2.25392 2.79610 2.70970 2.68235 2.59785 2.89455 2.82273 2.67400 2.78179 2.07115 2.93712 2.66914 2.06744 2.79251 2.08668 2.09356 2.66547 2.06941 2.67163 2.06905 2.06839 2.09110 2.12639 2.06569 2.12077 2.09029 2.07199 2.11477 2.09924 2.06918 2.14722 2.11667 2.01928 2.14188 2.09567 2.04563 2.11068 2.10228 2.07013 1.98308 1.91119 1.92784 1.88624 1.88886 1.86229 2.10492 2.05950 2.11876 2.13115 2.10515 2.04688 2.10027 2.08736 2.09555 2.08557 2.09911 2.09851 3.15765 3.14319 0.00119 3.12444 -3.13715 -0.01390 -0.00013 -3.13874 3.13832 -0.00029 3.13896 -0.01756 0.00057 3.12724 -0.00275 -3.13910 -3.12619 0.02065 1.17586 -2.99654 -0.95053 -1.98357 0.12722 2.17322 -3.13814 0.00055 0.00052 3.13921 -0.00002 -3.14127 -3.13871 0.00322 -3.13877 0.00307 -0.00215 3.13969 -0.00448 3.13687 3.13993 -0.00190 -0.00055 3.13623 -3.12748 0.00930 0.00006 -3.13925 3.14130 0.00199 0.00022 3.13953 -3.13654 0.00277 0.00001 -0.00004 -0.00012 0.00013 0.00003 0.00006 -0.00002 0.00002 -0.00004 0.00000 -0.00008 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00010 -0.00007 -0.00001 0.00017 -0.00016 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00005 0.00011 0.00000 -0.00002 -0.00012 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00032 -0.00006 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00009 0.00001 -0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00015 -0.00026 0.00014 0.00008 0.00004 -0.00001 -0.00006 -0.00011 0.00002 -0.00028 -0.00003 -0.00011 -0.00006 -0.00007 -0.00007 -0.00003 0.00010 -0.00014 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00014 -0.00010 -0.00011 0.00034 -0.00025 0.00002 -0.00002 0.00000 0.00006 0.00007 -0.00013 -0.00005 0.00009 -0.00005 0.00008 0.00007 -0.00014 -0.00027 -0.00002 0.00032 -0.00022 0.00043 -0.00024 0.00008 -0.00015 0.00007 -0.00008 -0.00003 0.00010 0.00000 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00395 -0.00037 0.00150 0.00030 0.00220 0.00100 -0.00019 -0.00003 -0.00087 -0.00071 -0.00013 -0.00008 0.00056 0.00061 -0.00093 -0.00112 0.00024 0.00006 0.00160 0.00112 0.00100 0.00044 -0.00004 -0.00016 -0.00190 -0.00151 -0.00206 -0.00167 0.00045 0.00013 0.00061 0.00029 -0.00195 -0.00084 -0.00178 -0.00067 0.00348 0.00238 0.00310 0.00201 -0.00015 -0.00006 -0.00020 -0.00011 -0.00003 -0.00027 0.00030 0.00006 -0.00012 0.00012 -0.00021 0.00003 -0.00002 -0.00014 0.00016 0.00006 -0.00002 0.00004 -0.00001 0.00008 0.00002 -0.00002 0.00007 0.00001 0.00008 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00007 -0.00004 0.00006 0.00006 -0.00013 0.00000 0.00007 -0.00007 -0.00002 -0.00004 0.00006 0.00003 -0.00007 0.00004 0.00000 0.00002 -0.00002 0.00044 -0.00010 -0.00018 -0.00022 -0.00010 0.00015 -0.00005 0.00011 -0.00006 0.00004 0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00008 -0.00027 -0.00056 -0.00079 -0.00006 -0.00030 0.00013 0.00015 -0.00035 -0.00033 -0.00006 -0.00021 0.00042 0.00027 0.00009 0.00032 0.00032 0.00055 0.00055 0.00049 0.00051 0.00033 0.00026 0.00028 0.00057 0.00069 0.00055 0.00067 0.00005 0.00004 0.00007 0.00005 0.00097 0.00074 0.00075 0.00052 -0.00121 -0.00099 -0.00132 -0.00110 -0.00024 -0.00018 -0.00009 -0.00003 0.00014 -0.00006 0.00016 -0.00004 -0.00005 0.00015 -0.00011 0.00009 0.00001 0.00000 -0.00010 0.00020 0.00006 0.00007 -0.00002 0.00002 -0.00009 0.00000 -0.00021 -0.00002 -0.00003 -0.00003 -0.00009 -0.00003 -0.00003 0.00010 -0.00008 0.00000 -0.00003 -0.00001 0.00000 -0.00007 0.00021 -0.00014 -0.00004 0.00040 -0.00038 0.00002 0.00005 -0.00007 0.00004 0.00003 -0.00007 -0.00002 0.00002 0.00000 0.00007 0.00009 -0.00016 0.00017 -0.00013 0.00014 -0.00044 0.00032 -0.00010 0.00003 -0.00004 0.00001 -0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00404 -0.00065 0.00094 -0.00049 0.00213 0.00070 -0.00006 0.00011 -0.00122 -0.00104 -0.00020 -0.00029 0.00098 0.00088 -0.00085 -0.00080 0.00057 0.00061 0.00216 0.00161 0.00151 0.00077 0.00022 0.00012 -0.00133 -0.00083 -0.00150 -0.00100 0.00050 0.00017 0.00068 0.00034 -0.00098 -0.00009 -0.00103 -0.00014 0.00227 0.00140 0.00178 0.00091 -0.00039 -0.00024 -0.00029 -0.00015 0.00011 -0.00033 0.00046 0.00002 -0.00017 0.00027 -0.00032 0.00012 2.38402 2.38994 2.25382 2.79630 2.70976 2.68243 2.59783 2.89457 2.82265 2.67400 2.78158 2.07113 2.93709 2.66910 2.06735 2.79248 2.08664 2.09366 2.66539 2.06941 2.67160 2.06905 2.06839 2.09103 2.12660 2.06555 2.12072 2.09069 2.07160 2.11479 2.09929 2.06911 2.14726 2.11670 2.01921 2.14186 2.09570 2.04563 2.11075 2.10237 2.06996 1.98325 1.91107 1.92799 1.88580 1.88919 1.86220 2.10496 2.05945 2.11878 2.13111 2.10514 2.04693 2.10028 2.08736 2.09553 2.08555 2.09912 2.09852 3.15362 3.14254 0.00213 3.12394 -3.13502 -0.01320 -0.00019 -3.13863 3.13711 -0.00133 3.13877 -0.01785 0.00156 3.12813 -0.00360 -3.13990 -3.12562 0.02126 1.17802 -2.99493 -0.94903 -1.98280 0.12744 2.17334 -3.13947 -0.00028 -0.00099 3.13821 0.00048 -3.14111 -3.13804 0.00356 -3.13975 0.00298 -0.00318 3.13955 -0.00220 3.13827 -3.14147 -0.00099 -0.00093 3.13600 -3.12778 0.00915 0.00017 -3.13958 -3.14142 0.00201 0.00005 3.13980 -3.13686 0.00289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000051 0.005291 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220660e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 13 13 14 8 12 15 5 6 9 7 10 8 11 12 16 12 13 17 15 18 19 14 20 14 21 22 1.2616 1.2647 1.1927 1.4796 1.4339 1.4194 1.3747 1.5317 1.4937 1.415 1.4721 1.096 1.5543 1.4124 1.094 1.4777 1.1042 1.1079 1.4105 1.0951 1.4138 1.0949 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 5 6 4 4 7 4 4 8 5 5 12 1 1 6 4 4 13 5 5 5 15 15 18 6 6 14 2 2 7 9 9 14 11 11 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 7 10 10 8 11 11 12 16 16 6 12 12 13 17 17 15 18 19 18 19 19 14 20 20 7 8 8 14 21 21 13 22 22 119.8112 121.8332 118.3553 121.5111 119.7647 118.7161 121.1672 120.2774 118.5553 123.0266 121.2763 115.6965 122.7204 120.0733 117.2061 120.9332 120.4519 118.6095 113.622 109.5033 110.4573 108.0738 108.2237 106.7016 120.6033 118.0005 121.3963 122.106 120.6163 117.2777 120.3365 119.5969 120.066 119.4943 120.2701 120.2355 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A37 3 15 10 13 -1 180.9203 -DE/DX|=|-0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 4 7 7 7 4 4 11 11 4 4 8 8 5 5 16 16 1 1 6 6 4 4 17 17 6 6 20 20 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 10 7 10 8 11 8 11 13 17 13 17 12 16 12 16 15 18 19 15 18 19 1 12 1 12 14 20 14 20 2 8 2 8 2 7 2 7 14 21 14 21 13 22 13 22 11 22 11 0.0682 179.0171 -179.7455 -0.7966 -0.0075 -179.8368 179.8127 -0.0167 179.8492 -1.0059 0.0329 179.1777 -0.1577 -179.8572 -179.1173 1.1831 67.3717 -171.6892 -54.4616 -113.6501 7.2891 124.5166 -179.8025 0.0315 0.0297 179.8637 -0.0012 -179.9817 -179.8349 0.1846 -179.8382 0.176 -0.1231 179.8911 -0.2564 179.7296 -180.095 -0.1089 -0.0313 179.693 -179.1916 0.5327 0.0034 -179.8657 -180.0168 0.1141 0.0127 179.8818 -179.7103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.84835 -0.62258 -0.95129 -0.93022 -0.16295 0.48264 1.41122 0.29535 -0.94186 -0.46390 -0.18536 -0.33509 0.31591 0.37529 -0.25144 -0.97964 -0.07026 -1.12242 -0.93350 -0.38232 0.61059 0.71722 -0.21483 -0.24670 2.31104 -0.46148 -0.59081 2.41269 1.20857 1.70864 -0.01800 -0.39956 2.70255 0.08051 0.05192 -0.03644 -0.06146 0.00160 -0.03981 0.04199 -0.04877 0.09160 -0.01570 0.02055 0.08629 -0.01717 0.04584 0.02184 -0.00019 -0.00455 0.00004 0.00001 -0.00001 -0.00008 -0.00012 -0.00006 -0.00009 -0.00006 -0.00011 0.00004 -0.00008 -0.00031 -0.00033 -0.00008 -0.00009 -0.00039 0.00048 0.00124 0.01920 -0.03326 0.02195 0.04454 0.04938 -0.02059 0.08668 0.04604 -0.00189 0.06552 0.06362 0.11446 -0.05678 -0.07334 -0.01079 0.04846 -0.04544 0.03015 -0.04429 -0.09482 0.08572 0.06972 -0.07184 0.05860 0.13393 -0.02584 -0.00990 -0.03335 0.01089 -0.00566 -0.00233 -0.00005 -0.02084 -0.00143 -0.00366 -0.00347 0.00369 0.00517 0.00963 0.00621 -0.01880 -0.05884 -0.02238 0.02254 -0.01301 0.01136 -0.04752 0.00640 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0.00306 -0.00761 -0.00256 0.00334 -0.00545 0.00558 -0.00697 0.01786 0.01242 0.02746 -0.03921 -0.07431 -0.00886 0.03722 -0.02727 0.01940 -0.05478 -0.06505 0.07977 0.05235 -0.05878 0.05601 0.12112 -0.02536 -0.00765 -0.03605 0.00671 0.00004 -0.00140 -0.00031 -0.03431 0.00119 -0.01183 -0.02837 0.00439 0.01201 0.06083 0.04233 -0.07634 -0.77044 -0.24689 0.12282 -0.26319 -0.00490 -0.32885 -0.02623 -0.25957 -0.29974 0.28870 0.51992 -0.25125 0.54289 0.23216 -0.97026 0.04353 0.25262 -0.10252 -0.08793 -0.00704 -0.20584 0.13626 0.21231 0.33961 -0.32839 -0.52490 -0.61438 -1.02102 0.87038 -0.34842 -1.26662 2.04584 -0.74428 -1.27173 -0.23412 -0.36948 0.31618 0.11446 -0.10532 0.01422 -0.27434 -1.07125 -0.82904 -0.77436 0.04950 0.30005 0.23287 0.05645 -0.64372 -0.40315 -0.10499 0.43706 -0.06074 2.58158 -0.50680 -1.53114 -0.13712 -1.11737 1.20230 0.02611 0.72447 0.55921 -0.47657 0.20804 -0.37576 0.02659 0.12189 -0.86396 0.22484 0.60695 -0.06595 -1.18184 -0.26642 0.19488 -0.37523 0.02754 0.14567 -0.01746 -0.26711 2.62217 -1.43495 0.40919 -2.26866 1.08702 0.49193 0.88143 1.03716 -2.54805 -0.12732 -0.03939 -0.05975 -0.08016 0.03355 -0.02963 -0.03601 0.05725 0.07018 -0.04137 0.05413 -0.03316 -0.05213 -0.02755 -0.00688 -0.00826 0.00307 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13248 0.85915 0.98081 0.84268 1.09559 1.34528 0.95178 0.19515 0.39085 0.30863 1.13249 0.85914 0.98249 0.83934 1.32103 1.08873 0.98060 0.39250 0.23165 0.28166 1.16037 0.82964 0.94990 0.72633 0.93159 0.84699 0.96377 0.17890 0.19894 0.17856 1.17431 0.81375 0.75293 0.46743 0.91364 0.91997 0.79041 -0.22708 -0.07971 0.20180 1.17441 0.81381 0.76266 0.36349 0.87242 0.94405 0.76234 -0.14014 -0.16607 0.15801 1.17429 0.81374 0.75187 0.46012 0.92238 0.91586 0.79614 -0.20749 -0.05539 0.21951 1.17435 0.81394 0.75178 0.58569 0.89957 0.95200 0.78512 0.18834 0.13650 0.22646 1.17452 0.81368 0.78921 0.40306 0.86838 0.94265 0.70123 0.09349 0.19468 0.16043 1.17434 0.81396 0.75343 0.55567 0.95187 0.92052 0.76130 0.18561 0.01938 0.23113 1.17416 0.81420 0.72024 0.72863 0.87421 0.96022 0.89047 0.07601 0.25786 0.13557 1.17438 0.81395 0.75690 0.55737 0.96120 0.92015 0.73675 0.18903 0.05347 0.20898 1.17452 0.81379 0.79256 0.35757 0.92618 0.84250 0.74571 0.11114 0.08944 0.12074 1.17440 0.81406 0.75821 0.52902 0.92490 0.94662 0.74347 -0.01264 0.14683 0.22207 1.17439 0.81411 0.75742 0.52519 0.93025 0.93663 0.75320 0.02814 0.07589 0.22957 1.17457 0.81376 0.78074 0.29702 0.86395 0.80927 0.88232 0.16753 0.20514 0.15293 0.51104 0.21104 0.51741 0.22441 0.49731 0.22666 0.49678 0.22951 0.51141 0.20721 0.51613 0.23976 0.51625 0.23550 1.0116 -3.9216 3.2269 5.1783 -101.7032 -83.3000 -86.7164 14.4082 12.7667 4.5307 -11.1300 7.2732 3.8568 14.4082 12.7667 4.5307 -61.7929 -48.5345 -5.1272 14.4187 -9.2123 25.7640 -1.2903 9.5780 8.1219 -6.1147 -2498.5441 -1568.4044 -216.5583 176.1981 163.2883 116.3579 64.4250 -0.3833 -10.9100 -609.8327 -403.6899 -331.2163 -6.8820 -0.1852 12.0643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830538 0.000000 7.263140 6.713162 0.000000 3.708051 4.215194 4.053875 0.000000 4.203747 3.649376 3.575474 1.479630 0.000000 2.420737 3.760716 5.308610 1.433909 2.520900 0.000000 3.734471 2.396954 4.522172 2.491075 1.374724 2.911901 0.000000 1.261562 2.453032 6.082057 2.550353 2.942561 1.493726 2.584541 0.000000 4.870206 5.634615 3.841074 1.419441 2.533705 2.450355 3.786608 3.832471 0.000000 5.735318 4.898049 2.670371 2.604950 1.531732 3.917096 2.501906 4.474177 2.991335 0.000000 2.857809 4.945521 6.155704 2.470703 3.819748 1.415020 4.326785 2.500835 2.821621 5.075584 0.000000 2.443849 1.264700 5.726012 2.950515 2.502550 2.601885 1.472062 1.554259 4.369946 3.889586 3.897454 0.000000 5.094984 6.479477 4.951754 2.463937 3.828199 2.826958 4.954926 4.320203 1.412446 4.403432 2.439638 5.240496 0.000000 4.267947 6.196804 6.012898 2.856156 4.335649 2.454382 5.177491 3.806179 2.451712 5.278582 1.410507 5.056246 1.413767 0.000000 6.485487 5.821638 1.192723 3.211723 2.518704 4.541256 3.514121 5.253705 3.214865 1.477734 5.533534 4.808746 4.513699 5.530073 0.000000 4.612102 2.620802 4.700924 3.494921 2.157673 4.007733 1.096005 3.561723 4.688040 2.710458 5.422687 2.183423 5.940243 6.251053 3.710802 0.000000 5.846199 6.256961 3.178657 2.187655 2.772247 3.451149 4.140447 4.731471 1.094042 2.620232 3.915313 5.011941 2.161435 3.432126 2.615887 4.864035 0.000000 6.186314 4.828170 3.184234 3.510238 2.166766 4.683260 2.570148 4.953798 4.069790 1.104221 5.949235 4.040245 5.480695 6.287341 2.101302 2.309592 3.710033 0.000000 6.203206 5.598849 3.197701 2.866759 2.181690 4.224800 3.256206 4.962476 2.894756 1.107866 5.228484 4.550452 4.231739 5.239242 2.105949 3.523497 2.335457 1.774770 0.000000 2.501092 5.058803 7.144866 3.449145 4.677691 2.157887 4.945979 2.665589 3.916349 6.033550 1.095087 4.208305 3.443123 2.190457 6.530145 6.022089 5.010176 6.837380 6.233015 0.000000 6.168528 7.552743 5.227017 3.450331 4.704599 3.921835 5.919403 5.415081 2.172878 5.020464 3.433683 6.305177 1.094896 2.179117 4.950681 6.854492 2.477109 6.116878 4.710181 4.354659 0.000000 4.926707 7.117067 6.928989 3.950699 5.430191 3.446162 6.247600 4.678179 3.443737 6.344886 2.178076 6.030412 2.180644 1.094547 6.531071 7.328089 4.332547 7.367247 6.255904 2.532754 2.513474 0.000000 0.7622368 0.5719418 0.3464403 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5076 LenP2D= 17824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.519862949795 -665.579616040566 -0.059753090772 -665.681510067830 -0.101894027264 -664.239840221115 1.441669846716 -665.611378627061 -1.371538405946 -665.736596013813 -0.125217386752 -665.754830641490 -0.018234627677 -665.755657627155 -0.000826985665 -665.755790808678 -0.000133181523 -665.755803810252 -0.000013001574 -665.755917503661 -0.000113693409 -665.755916621142 0.000000882519 -665.755917751166 -0.000001130024 -665.755917768201 -0.000000017036 -665.755917795195 -0.000000026994 -665.755917799861 -0.000000004666 -665.755917800025 -0.000000000164 -665.755917800012 0.000000000013 -665.755917800020 -0.000000000008 -665.755917800 19 6.634413523615e+02 -3.294913594974e+03 1.094044367614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97984831e-01 -1.54287436e+00 1.26955845e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.080410500 0.018109207 0.018802078 -0.021989130 0.074345339 -0.042323634 0.054866714 -0.022692733 -0.062355375 0.005957700 0.010577862 -0.000978954 0.001015885 -0.019341197 0.006600765 -0.006002829 0.005218998 0.000564057 -0.008679503 0.026578596 -0.003331626 0.075144139 -0.015703342 -0.019698281 0.008731619 -0.005312109 0.002237561 0.003751877 0.005262440 0.021939380 -0.011455378 -0.001051107 -0.000076087 0.019280739 -0.070077502 0.040698416 0.007885841 -0.010265346 -0.000249877 -0.010187508 -0.007291518 -0.002184360 -0.042326662 0.017358181 0.055092548 0.004809104 0.000640025 0.000042444 0.002640318 -0.000230494 0.000545091 -0.003178890 -0.005926038 -0.007156379 0.001084697 0.003004347 -0.007279893 -0.000220918 0.001531135 0.000141214 0.000832260 -0.002200644 -0.000219510 -0.001549575 -0.002534100 -0.000809579 0.080410500 0.025654118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.777824132047 -665.777871595064 -0.000047463017 -665.777871840139 -0.000000245075 -665.777872020489 -0.000000180351 -665.777872497788 -0.000000477299 -665.777872518458 -0.000000020670 -665.777872519146 -0.000000000688 -665.777872519461 -0.000000000314 -665.777872519482 -0.000000000021 -665.777872519482 0.000000000000 -665.777872519 10 6.625322983530e+02 -3.270028613298e+03 1.082187361104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 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 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 -18.787334 -18.784824 -14.038350 -10.014579 -10.011702 -9.983464 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0.581535 0.589970 0.600841 0.620912 0.623200 0.662621 0.673619 0.710406 0.710734 0.724358 0.763507 0.779766 0.802120 0.813991 0.828638 0.842957 0.860063 0.922969 0.928499 0.939932 0.952901 0.972316 0.986945 0.999987 1.051861 1.069968 1.092690 1.118704 1.140607 1.173375 1.211822 1.258672 1.296537 1.326935 1.339741 1.447487 1.650783 1.681781 22.217875 22.437896 22.478424 22.517631 22.543787 22.550407 22.590574 22.595679 22.655877 22.666293 22.711597 22.751459 31.462128 41.512557 41.528277 29.116621 29.116814 22.047839 15.954104 15.954818 15.955259 15.955695 15.949466 15.953268 15.952169 15.954048 15.955020 15.952609 15.955358 15.954062 2.561562 2.755725 2.164151 1.552850 1.543151 1.573664 1.637016 1.689005 1.763089 1.493451 1.635924 1.489462 1.266760 1.378459 1.490560 1.294665 1.281644 1.274198 1.555360 1.428832 1.301349 1.569238 2.089632 1.944565 1.209907 1.575686 1.671409 1.519127 1.942806 1.505061 1.458114 1.362470 1.322875 2.480560 1.396397 2.360274 1.928973 1.541631 1.633307 1.726081 1.743719 1.789724 1.890610 1.393332 1.342752 1.385166 1.907947 1.260478 1.490463 1.377846 1.287232 1.267288 1.322774 2.143904 1.357141 1.711209 1.353505 1.527057 1.129821 1.360552 1.404596 1.499219 1.441530 1.441339 1.932589 2.086091 1.780278 1.886717 1.508743 1.862146 1.631007 1.620237 1.729432 1.795247 1.621755 1.857897 1.454658 1.562754 2.079573 1.500600 2.078438 1.637377 2.060578 1.513127 2.107623 1.683170 2.392374 1.780839 2.739207 2.436436 2.426879 2.184611 1.868834 2.130281 1.617298 2.419605 1.844127 3.166710 2.596473 2.058164 2.033627 2.682922 2.703231 2.434946 2.339865 2.365632 2.246815 3.109420 2.593536 2.681068 2.512693 2.554795 3.139627 2.791742 2.808987 3.006540 3.098784 3.077547 2.805030 3.036695 2.847472 2.764320 2.907533 2.689766 2.891610 2.930420 2.936842 2.736425 3.551338 3.136794 2.783985 2.900256 5.147668 5.197369 57.417243 57.411575 57.415699 57.403856 57.403308 57.407337 57.385036 57.395942 57.400902 57.401893 57.392680 57.380278 80.061172 105.843989 105.841955 6.625322983530D+02 PT1727.200S 2018-04-10T06:17:52.000+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 O O N C C C C C C C C C C C C H H H H H H H -0.102395 -0.109623 0.035026 0.272540 0.455031 0.208975 -0.513763 -0.141328 -0.367207 -0.631576 -0.372179 0.025861 -0.246936 -0.224790 -0.147222 0.277924 0.258176 0.276031 0.273710 0.281378 0.244117 0.248252 0.00000 -9.98346 -9.98324 -9.97422 -9.96613 -9.95348 -9.94922 -9.94888 -9.94644 -9.94542 -9.94448 -0.98849 -0.96408 -0.86198 -0.83438 -0.79269 -0.74296 -0.71787 -0.70676 -0.64825 -0.60216 -0.58079 -0.55707 -0.51218 -0.49407 -0.48438 -0.46921 -0.44573 -0.43166 -0.42255 -0.41627 -0.41283 -0.40108 -0.38602 -0.37986 -0.36746 -0.34897 -0.34761 -0.34130 -0.32462 -0.31505 -0.31425 -0.30365 -0.26625 -0.25003 -0.24839 -0.21563 -0.16902 -0.10175 -0.06946 -0.04566 -0.03278 -0.02870 0.01545 0.04314 0.07626 0.08540 0.09458 0.09764 0.10718 0.11767 0.12360 0.13719 0.14187 0.15521 0.16163 0.16406 0.18472 0.19082 0.20283 0.21950 0.22718 0.23318 0.23885 0.26047 0.26752 0.27471 0.28085 0.29209 0.29611 0.30381 0.32268 0.32640 0.33308 0.33840 0.34203 0.34979 0.35594 0.36218 0.37405 0.37835 0.38406 0.38652 0.39868 0.41454 0.42535 0.44991 0.45111 0.46418 0.48125 0.49112 0.49171 0.50163 0.51896 0.54416 0.55241 0.56390 0.58153 0.58997 0.60084 0.62091 0.62320 0.66262 0.67362 0.71041 0.71073 0.72436 0.76351 0.77977 0.80212 0.81399 0.82864 0.84296 0.86006 0.92297 0.92850 0.93993 0.95290 0.97232 0.98695 0.99999 1.05186 1.06997 1.09269 1.11870 1.14061 1.17338 1.21182 1.25867 1.29654 1.32694 1.33974 1.44749 1.65078 1.68178 22.21787 22.43790 22.47842 22.51763 22.54379 22.55041 22.59057 22.59568 22.65588 22.66629 22.71160 22.75146 31.46213 41.51256 41.52828 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 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 -18.78733 -18.78482 -14.03835 -10.01458 -10.01170 -9.98346 -9.98324 -9.97422 -9.96613 -9.95348 -9.94922 -9.94888 -9.94644 -9.94542 -9.94448 -0.98849 -0.96408 -0.86198 -0.83438 -0.79269 -0.74296 -0.71787 -0.70676 -0.64825 -0.60216 -0.58079 -0.55707 -0.51218 -0.49407 -0.48438 -0.46921 -0.44573 -0.43166 -0.42255 -0.41627 -0.41283 -0.40108 -0.38602 -0.37986 -0.36746 -0.34897 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13259 0.85906 0.98467 0.86475 1.06460 1.35277 0.92981 0.21570 0.40879 0.32135 1.13260 0.85905 0.98616 0.86677 1.31296 1.09106 0.93654 0.40368 0.22975 0.33268 1.16047 0.82958 0.95687 0.75321 0.89055 0.85716 0.95289 0.19850 0.20950 0.18413 1.17434 0.81376 0.75108 0.50043 0.90617 0.91589 0.78485 -0.25434 -0.10015 0.18785 1.17447 0.81382 0.76265 0.39753 0.87021 0.93816 0.74300 -0.15624 -0.20088 0.18185 1.17433 0.81377 0.75056 0.48314 0.90904 0.91013 0.79494 -0.25341 -0.05380 0.20900 1.17438 0.81394 0.75246 0.59016 0.90389 0.94153 0.77344 0.24531 0.12622 0.24447 1.17460 0.81366 0.78710 0.43756 0.85422 0.93004 0.68891 0.08764 0.23228 0.17269 1.17437 0.81396 0.75372 0.56951 0.94122 0.91503 0.75903 0.18380 0.01278 0.23676 1.17418 0.81418 0.72278 0.72597 0.87289 0.95762 0.88532 0.08832 0.25301 0.13573 1.17440 0.81397 0.75787 0.57256 0.95453 0.91878 0.72968 0.18250 0.05875 0.20198 1.17460 0.81380 0.79093 0.37826 0.91033 0.86652 0.70350 0.07951 0.05406 0.16559 1.17443 0.81408 0.75904 0.54125 0.91077 0.94648 0.74010 0.00101 0.13999 0.21572 1.17442 0.81412 0.75699 0.54187 0.91553 0.93783 0.75000 0.03556 0.07737 0.22385 1.17464 0.81381 0.78471 0.32822 0.83285 0.80283 0.87090 0.17728 0.20156 0.14424 0.50946 0.22596 0.51609 0.22899 0.50429 0.21403 0.50137 0.22408 0.50882 0.19964 0.51411 0.24250 0.51392 0.23815 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 O O N C C C C C C C C C C C C H H H H H H H -0.134087 -0.151250 0.007143 0.320131 0.475444 0.262298 -0.565810 -0.178700 -0.360187 -0.629988 -0.365030 0.062917 -0.242877 -0.227528 -0.131054 0.264579 0.254912 0.281684 0.274544 0.291539 0.243394 0.247928 0.00000 7.29762387e-01 -1.74927618e+00 1.32840150e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8549 -4.4462 3.3765 5.8830 -100.9368 -86.6583 -86.7897 18.1176 11.2489 0.4059 -9.4752 4.8033 4.6719 18.1176 11.2489 0.4059 -35.1509 -69.4875 -4.4625 21.0583 -6.8755 40.3511 -5.8766 15.2117 -0.7997 -10.9888 -2462.4637 -1746.2989 -215.3083 253.2049 119.8115 199.8133 -35.1186 -5.4473 -50.5480 -652.5677 -413.0696 -335.5622 -16.3157 14.1614 23.8044 0 -665.7778725 8.398E-9 6.799E-5 -7.0445674,3.5711042,3.4734632,13.4700105,8.3632768,0.3017646 C01 [X(C12H7N1O2)] 0.7297624 -1.7492762 1.3284015 @ -0.000006180 -0.000004155 -0.000031965 0.000003796 -0.000042107 0.000039330 -0.000150520 -0.000069696 0.000093611 -0.000000335 0.000003096 -0.000075613 0.000033384 0.000031101 -0.000102785 -0.000036140 0.000008442 0.000011315 -0.000038210 0.000004351 0.000083339 -0.000010728 -0.000036505 0.000107166 -0.000028421 -0.000052969 0.000061774 -0.000121833 -0.000090136 -0.000006222 0.000017665 -0.000028318 -0.000025648 0.000085721 0.000025897 -0.000084403 0.000008746 0.000006417 -0.000013743 0.000008772 0.000023952 -0.000002637 0.000283884 0.000271343 -0.000087131 -0.000012547 0.000000146 -0.000000171 -0.000055420 -0.000022315 0.000010391 0.000028704 -0.000024917 -0.000049703 -0.000014791 -0.000002417 0.000070376 0.000002342 -0.000003040 0.000000748 0.000001853 0.000002163 -0.000007246 0.000000258 -0.000000332 0.000009216 190.13389999999993 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292231 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24000.inp" -scrdir="/scratch/" chk=000292231-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 000292231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000074 0.018076 0.004318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.5310926497 164 388 164 51 51 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 22 22 22 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.830538 0.000000 7.263140 6.713163 0.000000 3.708050 4.215193 4.053875 0.000000 4.203746 3.649376 3.575475 1.479630 0.000000 2.420738 3.760716 5.308611 1.433909 2.520900 0.000000 3.734470 2.396954 4.522172 2.491075 1.374724 2.911901 0.000000 1.261562 2.453032 6.082058 2.550353 2.942561 1.493726 2.584541 0.000000 4.870206 5.634615 3.841075 1.419441 2.533706 2.450355 3.786608 3.832471 0.000000 5.735318 4.898049 2.670371 2.604951 1.531733 3.917096 2.501906 4.474177 2.991336 0.000000 2.857809 4.945521 6.155705 2.470704 3.819748 1.415020 4.326785 2.500835 2.821621 5.075585 0.000000 2.443849 1.264700 5.726012 2.950515 2.502550 2.601886 1.472062 1.554260 4.369947 3.889586 3.897455 0.000000 5.094984 6.479477 4.951754 2.463937 3.828198 2.826958 4.954925 4.320202 1.412445 4.403431 2.439638 5.240495 0.000000 4.267947 6.196803 6.012898 2.856156 4.335648 2.454382 5.177491 3.806179 2.451711 5.278582 1.410506 5.056246 1.413768 0.000000 6.485486 5.821637 1.192724 3.211722 2.518704 4.541255 3.514120 5.253704 3.214865 1.477733 5.533534 4.808745 4.513698 5.530073 0.000000 4.612102 2.620802 4.700925 3.494921 2.157673 4.007734 1.096005 3.561723 4.688040 2.710458 5.422688 2.183422 5.940243 6.251053 3.710801 0.000000 5.846199 6.256961 3.178657 2.187655 2.772247 3.451149 4.140447 4.731471 1.094042 2.620232 3.915314 5.011941 2.161435 3.432127 2.615887 4.864035 0.000000 6.186314 4.828170 3.184234 3.510238 2.166766 4.683260 2.570148 4.953798 4.069791 1.104220 5.949235 4.040245 5.480695 6.287341 2.101302 2.309592 3.710032 0.000000 6.203206 5.598849 3.197702 2.866759 2.181690 4.224800 3.256206 4.962475 2.894756 1.107866 5.228484 4.550451 4.231738 5.239241 2.105948 3.523497 2.335457 1.774770 0.000000 2.501092 5.058803 7.144866 3.449144 4.677690 2.157887 4.945979 2.665589 3.916349 6.033550 1.095086 4.208305 3.443123 2.190457 6.530145 6.022089 5.010176 6.837379 6.233015 0.000000 6.168528 7.552743 5.227017 3.450332 4.704600 3.921835 5.919403 5.415081 2.172878 5.020465 3.433683 6.305177 1.094897 2.179117 4.950682 6.854493 2.477109 6.116878 4.710181 4.354659 0.000000 4.926708 7.117067 6.928989 3.950699 5.430191 3.446162 6.247600 4.678180 3.443737 6.344887 2.178076 6.030413 2.180645 1.094547 6.531071 7.328090 4.332547 7.367247 6.255904 2.532755 2.513474 0.000000 C12H7NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,14,9,11,10,15,7,5,4,6,12,8,3,2,1/CRV:1.3,2.3,3.3,4.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:22O1O1N1C3C3C3C3C3C3CC3C3C3C3C2HHHHHHH/rB:;;;s4;s4;s5;s1s6;s4;s5;s6;s2s7s8;s9;s11s13;s3s10;s7;s9;s10;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.7622368 0.5719418 0.3464403 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= 5460 NPrTT= 28777 LenC2= 5076 LenP2D= 17824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.36D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -665.541528450835 -665.588908312631 -0.047379861795 -665.705474564577 -0.116566251947 -663.781721873300 1.923752691277 -665.602322422771 -1.820600549471 -665.742947373847 -0.140624951076 -665.774855548695 -0.031908174849 -665.777393302967 -0.002537754272 -665.777778371176 -0.000385068208 -665.777831704432 -0.000053333256 -665.777841202422 -0.000009497991 -665.777833351074 0.000007851348 -665.777832674898 0.000000676176 -665.777833454536 -0.000000779638 -665.777833500471 -0.000000045935 -665.777833512483 -0.000000012012 -665.777833518627 -0.000000006144 -665.777833519015 -0.000000000388 -665.777833519038 -0.000000000023 -665.777833519041 -0.000000000003 -665.777833519 20 6.625326624033e+02 -3.270029561966e+03 1.082187973394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.35D-15 1.45D-09 XBig12= 5.82D+02 1.59D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.35D-15 1.45D-09 XBig12= 1.71D+02 2.80D+00. 66 vectors produced by pass 2 Test12= 8.35D-15 1.45D-09 XBig12= 7.23D-01 8.86D-02. 66 vectors produced by pass 3 Test12= 8.35D-15 1.45D-09 XBig12= 9.06D-04 5.44D-03. 55 vectors produced by pass 4 Test12= 8.35D-15 1.45D-09 XBig12= 1.93D-07 4.81D-05. 13 vectors produced by pass 5 Test12= 8.35D-15 1.45D-09 XBig12= 2.92D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 8.35D-15 1.45D-09 XBig12= 5.95D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.080 20.567 178.719 -5.070 3.719 69.458 388.603 104.129 414.293 -19.435 7.401 126.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT977.600S 2018-04-10T06:22:02.000+02:00 -18.78733 -18.78482 -14.03834 -10.01458 -10.01170 -9.98345 -9.98323 -9.97421 -9.96612 -9.95346 -9.94921 -9.94887 -9.94643 -9.94541 -9.94446 -0.98849 -0.96408 -0.86197 -0.83438 -0.79269 -0.74296 -0.71786 -0.70675 -0.64825 -0.60215 -0.58078 -0.55707 -0.51217 -0.49406 -0.48437 -0.46921 -0.44573 -0.43166 -0.42254 -0.41627 -0.41282 -0.40107 -0.38602 -0.37985 -0.36744 -0.34897 -0.34761 -0.34129 -0.32461 -0.31505 -0.31424 -0.30365 -0.26625 -0.25002 -0.24839 -0.21562 -0.16902 -0.10175 -0.06945 -0.04565 -0.03277 -0.02870 0.01546 0.04315 0.07631 0.08542 0.09459 0.09765 0.10719 0.11769 0.12362 0.13722 0.14189 0.15522 0.16166 0.16408 0.18474 0.19084 0.20285 0.21954 0.22725 0.23323 0.23896 0.26058 0.26757 0.27473 0.28087 0.29212 0.29610 0.30383 0.32269 0.32640 0.33310 0.33842 0.34205 0.34984 0.35595 0.36220 0.37402 0.37837 0.38414 0.38655 0.39868 0.41457 0.42535 0.44991 0.45113 0.46419 0.48126 0.49113 0.49170 0.50163 0.51894 0.54414 0.55244 0.56391 0.58153 0.58997 0.60084 0.62091 0.62322 0.66260 0.67360 0.71039 0.71073 0.72435 0.76351 0.77977 0.80210 0.81399 0.82861 0.84294 0.86007 0.92297 0.92851 0.94001 0.95291 0.97239 0.98704 0.99999 1.05186 1.07001 1.09265 1.11875 1.14067 1.17340 1.21185 1.25872 1.29656 1.32694 1.33976 1.44748 1.65080 1.68177 22.21789 22.43791 22.47843 22.51764 22.54380 22.55042 22.59058 22.59569 22.65589 22.66631 22.71161 22.75147 31.46214 41.51256 41.52828 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 O O N C C C C C C C C C C C C H H H H H H H -0.134109 -0.151258 0.007096 0.320153 0.475613 0.262260 -0.565915 -0.178610 -0.360179 -0.630024 -0.365023 0.062887 -0.242879 -0.227539 -0.130984 0.264595 0.254872 0.281674 0.274517 0.291528 0.243390 0.247930 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 O O N C C C C C C C C C C C C -0.134109 -0.151258 0.007096 0.320153 0.475613 0.262260 -0.301320 -0.178610 -0.105307 -0.073832 -0.073494 0.062887 0.000512 0.020391 -0.130984 0.00000 1.36419265e+00 1.23969724e+00 -1.39979058e+00 1.69079588e+02 2.05672891e+01 1.78719446e+02 -5.06960359e+00 3.71877700e+00 6.94580549e+01 -8.6085 -4.8685 -0.0009 -0.0008 -0.0008 0.9356 46.3068 53.2827 79.6011 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 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2.3262 1.0894 2.6870 10.9721 6.9438 7.3279 7.9444 7.8713 12.4336 1.0624 1.0965 1.0862 1.0926 1.0899 1.0946 1.1007 0.0139 0.0129 0.0292 0.0452 0.1376 0.1035 0.1652 0.2956 1.0065 0.6204 0.2613 0.4422 0.3702 0.9481 0.9536 0.6657 0.9597 0.7969 1.4400 1.4255 1.3489 1.0877 0.9376 0.7567 0.8927 0.8335 0.9988 1.9212 1.6335 1.5145 0.8033 0.8359 2.3290 1.5983 1.4847 1.7601 0.9049 1.2742 1.5068 2.1359 1.7738 1.5376 2.3397 11.3739 2.8330 1.3527 3.4972 15.6124 10.0642 10.7751 12.1788 12.2123 35.4920 5.6086 6.0515 6.3174 6.3596 6.3807 6.4500 6.5395 0.9531 7.8540 2.9406 3.0648 0.8087 2.0856 3.2952 2.4861 3.8526 2.3494 0.0476 1.9140 5.4582 1.1129 1.8471 4.3779 7.4877 3.8415 3.2880 2.7610 1.7921 16.9997 18.5721 43.3634 4.9519 18.5003 1.9440 4.1869 5.5077 8.6682 3.5921 0.6157 0.8472 0.0089 2.8894 11.1981 0.6313 0.7586 29.3763 59.6841 53.6527 10.8983 36.2003 10.0260 5.7047 30.0717 1.2156 212.1551 45.7785 28.2466 7.7032 54.9764 5.4582 2.6401 2.2532 0.8562 3.3287 4.7401 9.2992 18.1950 8 8 7 6 6 6 6 6 6 6 6 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