Gaussian 09 GINC-KIMIK2021 CBGUSER 000236482 EM64L-G09RevD.01 16-Dec-2017 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 273.00599999999986 0 1 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2023.inp" -scrdir="/scratch/" chk=000236482.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 15 13 16 9 10 17 24 17 8 8 11 11 13 12 18 19 14 17 20 21 15 16 22 16 23 1.6999 1.7152 1.3712 1.4755 1.3758 0.9955 1.2077 1.2152 1.2181 1.4842 1.4054 1.4138 1.52 1.1045 1.1087 1.4045 1.4991 1.1135 1.1229 1.3923 1.3943 1.0965 1.4039 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 6 6 7 3 3 11 3 3 3 12 12 18 8 8 9 10 10 10 17 17 20 1 1 9 11 11 16 13 13 16 2 2 14 4 4 5 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 24 7 11 11 11 13 13 12 18 19 18 19 19 9 14 14 17 20 21 20 21 21 9 15 15 16 22 22 16 23 23 14 15 15 5 12 12 115.864 112.8208 125.6022 117.1231 117.2458 120.3793 119.6661 119.6111 102.7822 110.1291 105.2865 113.4036 112.9791 111.5519 120.9956 118.7131 120.2911 112.5329 111.1296 109.3386 109.7751 109.4227 104.3102 118.3094 121.1592 120.5312 118.7032 120.1945 121.1021 118.6416 120.6717 120.686 119.0688 118.7891 122.142 120.0069 109.2953 130.6906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 24 24 6 6 7 7 3 3 13 13 3 3 11 11 3 3 3 18 18 18 19 19 19 8 8 9 9 10 10 20 20 21 21 1 1 9 9 11 11 22 22 13 13 23 23 3 3 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 10 10 10 17 17 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 11 13 12 18 19 5 12 9 14 9 14 8 14 8 14 1 15 1 15 17 20 21 17 20 21 17 20 21 16 22 16 22 4 5 4 5 4 5 16 23 16 23 2 15 2 15 2 14 2 14 -101.6747 85.0799 -157.0446 -35.9169 84.4654 -0.8471 -179.9713 -139.9297 40.2299 41.9152 -137.9252 10.3971 -169.765 -176.3538 3.484 -9.102 171.065 177.6004 -2.2326 92.2716 -144.1532 -29.5417 -26.5908 96.9845 -148.404 -154.7834 -31.2081 83.4034 177.2601 -2.9024 -2.5814 177.256 -166.3828 14.6174 69.2916 -109.7082 -44.6173 136.383 -179.7175 0.579 0.1107 -179.5929 -179.4738 0.4285 0.6902 -179.4075 -179.2957 0.8017 0.4078 -179.4948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39157 LenC2= 6680 LenP2D= 21636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00235 0.00707 0.00943 0.01639 0.01991 0.01997 0.02031 0.02060 0.02101 0.02104 0.02119 0.02138 0.02172 0.03382 0.03772 0.04519 0.05458 0.05735 0.06611 0.08865 0.09365 0.10920 0.13033 0.13245 0.15738 0.15954 0.16024 0.18669 0.21526 0.22769 0.23124 0.23973 0.24389 0.24891 0.24980 0.25003 0.25033 0.25442 0.25487 0.27841 0.30491 0.31361 0.32082 0.32302 0.32563 0.32963 0.33246 0.34083 0.34278 0.34542 0.35676 0.36866 0.38822 0.42932 0.43513 0.45400 0.45524 0.46767 0.47797 0.48550 0.52220 0.56692 0.82168 0.96972 1.01749 RFO step: Lambda=-2.57160332D-07. 1 2 0.00133532 0.00000095 0.00000052 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.41124 3.42457 2.62142 2.83561 2.64418 1.88241 2.36063 2.43729 2.43619 2.80367 2.69517 2.68834 2.88122 2.08856 2.08399 2.66751 2.87172 2.09399 2.08136 2.65930 2.64970 2.06467 2.66405 2.06511 2.05455 1.90815 2.16922 2.04819 2.06533 2.12857 2.11717 2.02952 1.84502 1.90060 1.88556 1.94434 1.93721 1.94698 2.10831 2.03281 2.14204 1.96574 1.89768 1.92957 1.87262 1.92307 1.87169 2.07164 2.07366 2.13762 2.06228 2.08825 2.13266 2.06896 2.10224 2.11190 2.08299 2.07476 2.12540 2.13656 1.93823 2.20779 -1.74692 1.53461 3.09668 -1.09561 1.02182 -0.00110 -3.10776 -2.59197 0.54127 0.58000 -2.56995 0.14796 -2.98475 -3.12695 0.02353 -0.10352 3.01302 -3.11274 0.00380 1.31711 -2.89304 -0.84270 -0.74478 1.32825 -2.90460 -2.92580 -0.85276 1.19758 3.11259 -0.02853 -0.03753 3.10454 -2.60948 0.56880 1.58608 -1.51882 -0.44607 2.73222 3.10070 -0.02701 -0.01582 3.13966 -3.12467 0.02448 0.01644 -3.11760 -3.13285 0.00122 -0.00522 3.12885 0.00009 0.00002 0.00010 0.00007 -0.00015 0.00000 0.00015 0.00001 -0.00011 0.00002 0.00003 -0.00008 0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00012 0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00009 0.00010 -0.00023 -0.00002 0.00002 -0.00012 -0.00015 -0.00013 0.00011 -0.00006 0.00016 0.00001 -0.00003 0.00005 0.00004 -0.00009 0.00005 -0.00002 -0.00007 0.00001 0.00002 -0.00002 -0.00032 0.00009 0.00002 -0.00004 0.00001 -0.00023 0.00020 0.00004 0.00001 0.00007 -0.00012 -0.00017 0.00003 0.00017 0.00013 0.00003 -0.00016 -0.00018 0.00011 -0.00015 0.00022 -0.00006 0.00008 -0.00005 -0.00003 0.00008 0.00008 -0.00007 -0.00001 -0.00011 0.00008 0.00003 -0.00004 -0.00002 0.00005 0.00005 0.00006 -0.00011 -0.00053 -0.00068 0.00030 0.00014 0.00032 -0.00019 -0.00023 -0.00075 -0.00051 -0.00072 -0.00048 0.00022 -0.00004 0.00037 0.00012 0.00010 0.00007 -0.00002 -0.00005 0.00091 0.00116 0.00123 0.00091 0.00115 0.00123 0.00079 0.00103 0.00111 -0.00032 -0.00025 -0.00008 -0.00001 0.00010 0.00005 -0.00008 -0.00013 -0.00027 -0.00032 -0.00008 -0.00014 -0.00005 -0.00011 0.00000 -0.00003 -0.00007 -0.00011 0.00007 0.00010 0.00012 0.00015 0.00027 0.00009 0.00019 0.00015 -0.00030 0.00002 0.00015 0.00007 -0.00007 0.00007 0.00002 -0.00012 0.00006 -0.00007 0.00003 0.00004 0.00016 -0.00002 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00038 0.00029 -0.00006 0.00002 0.00004 -0.00024 0.00012 0.00007 -0.00026 -0.00011 -0.00004 0.00012 -0.00003 0.00027 0.00011 0.00002 -0.00013 -0.00011 -0.00030 -0.00003 0.00003 0.00016 0.00027 0.00005 -0.00009 0.00004 0.00009 -0.00012 0.00003 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00029 -0.00028 -0.00036 0.00007 -0.00058 -0.00063 -0.00039 0.00011 0.00004 0.00050 0.00058 0.00028 0.00036 0.00058 0.00049 0.00018 0.00010 -0.00019 -0.00051 0.00023 -0.00008 -0.00216 -0.00239 -0.00226 -0.00194 -0.00217 -0.00204 -0.00237 -0.00260 -0.00247 -0.00010 -0.00007 -0.00002 0.00001 0.00150 0.00142 0.00192 0.00183 0.00150 0.00141 -0.00033 -0.00020 -0.00001 0.00012 -0.00020 -0.00008 -0.00023 -0.00011 0.00022 0.00010 0.00009 -0.00003 0.00028 0.00004 0.00028 0.00025 -0.00053 -0.00001 0.00017 -0.00005 -0.00022 -0.00006 0.00013 -0.00017 0.00021 -0.00006 0.00001 0.00009 0.00020 -0.00012 -0.00001 0.00000 -0.00008 0.00002 0.00003 -0.00002 -0.00070 0.00038 -0.00004 -0.00002 0.00006 -0.00047 0.00033 0.00011 -0.00025 -0.00003 -0.00016 -0.00005 0.00000 0.00045 0.00024 0.00005 -0.00029 -0.00029 -0.00019 -0.00018 0.00025 0.00010 0.00034 0.00000 -0.00012 0.00012 0.00017 -0.00019 0.00002 -0.00015 0.00010 0.00005 -0.00001 -0.00001 0.00003 0.00004 0.00035 -0.00038 -0.00088 -0.00061 -0.00028 -0.00049 -0.00007 -0.00008 -0.00020 -0.00025 0.00007 -0.00044 -0.00012 0.00079 0.00045 0.00055 0.00021 -0.00009 -0.00044 0.00021 -0.00013 -0.00124 -0.00123 -0.00103 -0.00103 -0.00102 -0.00081 -0.00158 -0.00156 -0.00136 -0.00042 -0.00033 -0.00009 0.00000 0.00160 0.00146 0.00184 0.00170 0.00123 0.00109 -0.00041 -0.00033 -0.00007 0.00001 -0.00020 -0.00011 -0.00030 -0.00021 0.00028 0.00020 0.00021 0.00012 3.41152 3.42461 2.62171 2.83586 2.64365 1.88240 2.36080 2.43724 2.43597 2.80361 2.69530 2.68816 2.88143 2.08851 2.08400 2.66760 2.87192 2.09388 2.08134 2.65930 2.64962 2.06469 2.66408 2.06509 2.05385 1.90852 2.16919 2.04818 2.06539 2.12810 2.11750 2.02963 1.84477 1.90056 1.88540 1.94429 1.93720 1.94743 2.10854 2.03286 2.14175 1.96545 1.89750 1.92939 1.87287 1.92317 1.87204 2.07164 2.07354 2.13774 2.06245 2.08806 2.13268 2.06881 2.10234 2.11195 2.08298 2.07475 2.12543 2.13660 1.93858 2.20741 -1.74780 1.53400 3.09640 -1.09610 1.02175 -0.00118 -3.10795 -2.59222 0.54134 0.57956 -2.57007 0.14875 -2.98430 -3.12639 0.02375 -0.10361 3.01258 -3.11253 0.00367 1.31587 -2.89427 -0.84372 -0.74581 1.32723 -2.90541 -2.92737 -0.85432 1.19622 3.11217 -0.02885 -0.03762 3.10454 -2.60788 0.57027 1.58792 -1.51712 -0.44484 2.73331 3.10028 -0.02735 -0.01588 3.13967 -3.12487 0.02437 0.01614 -3.11781 -3.13257 0.00142 -0.00502 3.12897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000035 0.005095 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059551e-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 1 2 3 3 4 4 5 6 7 8 9 9 10 10 10 11 12 12 12 13 14 14 15 15 13 16 9 10 17 24 17 8 8 11 11 13 12 18 19 14 17 20 21 15 16 22 16 23 1.8051 1.8122 1.3872 1.5005 1.3992 0.9961 1.2492 1.2898 1.2892 1.4836 1.4262 1.4226 1.5247 1.1052 1.1028 1.4116 1.5196 1.1081 1.1014 1.4072 1.4022 1.0926 1.4098 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 9 17 6 6 7 3 3 11 3 3 3 12 12 18 8 8 9 10 10 10 17 17 20 1 1 9 11 11 16 13 13 16 2 2 14 4 4 5 3 4 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 24 7 11 11 11 13 13 12 18 19 18 19 19 9 14 14 17 20 21 20 21 21 9 15 15 16 22 22 16 23 23 14 15 15 5 12 12 117.7172 109.3287 124.2872 117.3529 118.3349 121.9582 121.305 116.283 105.7118 108.8962 108.0345 111.4024 110.9937 111.5538 120.7971 116.4715 122.7296 112.6286 108.7293 110.5562 107.2929 110.1835 107.2401 118.6963 118.8122 122.4763 118.1598 119.6477 122.1925 118.5427 120.4495 121.0029 119.3467 118.8753 121.7767 122.416 111.0524 126.4973 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 9 9 9 24 24 6 6 7 7 3 3 13 13 3 3 11 11 3 3 3 18 18 18 19 19 19 8 8 9 9 10 10 20 20 21 21 1 1 9 9 11 11 22 22 13 13 23 3 3 3 3 3 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 10 10 10 17 17 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 11 13 12 18 19 5 12 9 14 9 14 8 14 8 14 1 15 1 15 17 20 21 17 20 21 17 20 21 16 22 16 22 4 5 4 5 4 5 16 23 16 23 2 15 2 15 2 14 2 -100.0912 87.9267 177.4267 -62.7739 58.5457 -0.063 -178.0613 -148.5092 31.0124 33.2314 -147.2471 8.4773 -171.0135 -179.1608 1.3483 -5.9313 172.6334 -178.3469 0.2178 75.4651 -165.7588 -48.283 -42.673 76.1031 -166.4211 -167.6358 -48.8596 68.6162 178.3383 -1.6346 -2.1502 177.8769 -149.5121 32.59 90.8759 -87.0219 -25.5577 156.5444 177.6568 -1.5477 -0.9063 179.8892 -179.0302 1.4027 0.942 -178.6251 -179.4992 0.0699 -0.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.00599999999986 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97499 1.00895 1.09702 0.92580 1.79031 1.79626 1.80187 0.22721 0.22716 0.22721 0.77745 0.84902 0.91395 0.62962 0.76550 0.93046 0.74382 1.22404 0.97443 1.00983 1.09027 0.92505 1.78567 1.80081 1.80241 0.22800 0.22689 0.22743 0.71431 0.90544 0.91826 0.56298 0.88037 0.95441 1.13228 0.85941 0.93942 0.90950 1.01532 1.32962 1.10780 0.19606 0.42918 0.34792 1.13231 0.85944 0.95045 0.87652 1.10624 1.16275 1.19780 0.32601 0.37208 0.43001 1.13246 0.85921 0.97412 0.83357 1.20167 1.11174 1.09886 0.40270 0.22306 0.37521 1.13262 0.85890 0.98514 0.90592 1.05774 1.20107 1.08624 0.28780 0.31902 0.32051 1.13260 0.85892 0.98274 0.90776 1.00526 1.34938 0.99468 0.24822 0.41539 0.27053 1.15949 0.83056 0.89933 0.56774 0.97987 1.02454 0.98056 0.15357 0.18270 0.19477 1.17432 0.81389 0.76761 0.25100 0.81801 0.91332 0.84191 -0.01671 -0.08633 0.16689 1.17442 0.81411 0.74761 0.64818 0.80898 1.00155 0.77379 0.04708 0.21598 0.07877 1.17432 0.81387 0.76452 0.35913 0.95156 0.78795 0.85849 -0.19414 -0.01343 0.21195 1.17420 0.81417 0.72777 0.64604 0.88948 0.87820 0.93866 0.09418 0.12960 0.20733 1.17431 0.81388 0.74794 0.65695 0.88396 0.89809 0.84180 -0.00288 0.01227 0.26168 1.17432 0.81403 0.74987 0.54682 0.93381 0.92113 0.78369 0.13616 0.06387 0.20601 1.17434 0.81401 0.75106 0.52065 0.89550 0.95191 0.78317 -0.02624 0.15474 0.19847 1.17434 0.81401 0.75200 0.61935 0.82862 0.93756 0.84415 -0.06613 -0.01483 0.24726 1.17461 0.81401 0.81325 0.19346 0.78326 0.93037 0.74698 0.09254 0.11016 0.13720 0.51071 0.24307 0.50970 0.22172 0.50048 0.24270 0.49283 0.22378 0.50330 0.20461 0.50625 0.21165 0.47105 0.15106 1.2371 -2.1596 -0.3780 2.5174 -100.8555 -120.4069 -110.4269 3.5886 1.8069 -3.8526 9.7076 -9.8438 0.1362 3.5886 1.8069 -3.8526 143.6732 24.6091 13.3349 41.8231 4.2933 7.1836 33.7127 22.9253 17.7763 -12.8083 -4575.8019 -2024.3378 -264.4212 -197.1858 123.1638 129.0691 124.0742 49.3513 131.0199 -1104.6929 -850.1767 -366.0794 -56.3578 51.9830 -0.2892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.00599999999986 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540141 0.000000 3.039688 6.037069 0.000000 5.352411 9.865976 3.966656 0.000000 3.655625 8.795029 3.471566 2.322140 0.000000 6.361328 5.349812 4.086491 7.358176 7.504186 0.000000 5.532119 6.316896 2.781769 5.737143 5.830193 2.280091 0.000000 5.313510 5.237917 2.927317 6.378334 6.331296 1.289757 1.289176 0.000000 2.783616 4.657204 1.387197 5.311399 4.529277 3.617027 2.906481 2.530230 0.000000 3.536751 6.965528 1.500540 3.695862 2.953961 4.943773 3.051295 3.682621 2.472291 0.000000 4.089293 4.088526 2.460246 6.360775 5.855140 2.371303 2.383015 1.483639 1.426220 3.443502 0.000000 4.502514 8.346895 2.411501 2.407250 2.475480 5.732543 3.759019 4.585410 3.716159 1.524675 4.638291 0.000000 1.805149 4.088427 2.449264 5.946163 4.708341 4.753509 4.289600 3.798757 1.422606 3.331927 2.419664 4.603265 0.000000 4.625292 2.782228 3.755534 7.681260 7.015775 2.783394 3.566529 2.461875 2.490721 4.728574 1.411587 6.005586 2.820891 0.000000 2.772619 2.781887 3.742902 7.335586 6.069753 4.998191 5.054262 4.293764 2.480732 4.633056 2.811261 5.969171 1.407241 2.456697 0.000000 4.081293 1.812204 4.225883 8.081074 7.079738 4.166562 4.739369 3.748662 2.845033 5.182913 2.413877 6.540546 2.421480 1.402161 1.409754 0.000000 4.254543 8.893911 3.060358 1.399238 1.249192 6.832315 5.081259 5.711974 4.346484 2.533159 5.511924 1.519646 4.889610 6.802787 6.296027 7.109186 0.000000 2.956663 6.938636 2.132442 4.041176 2.615787 5.758609 3.985588 4.478228 2.773956 1.105220 3.936545 2.185403 3.161973 5.046724 4.442096 5.221666 2.686537 0.000000 4.313193 6.898951 2.119529 4.548815 3.979291 4.516672 2.426482 3.259988 2.729405 1.102800 3.287588 2.178436 3.752601 4.540756 4.875768 5.177219 3.481555 1.825710 0.000000 5.302867 9.102577 3.369849 2.897792 2.955682 6.379485 4.223845 5.229700 4.568839 2.153481 5.401724 1.108093 5.442327 6.754196 6.774685 7.319735 2.130330 2.618610 2.432670 0.000000 5.126603 8.496942 2.557230 2.471689 3.311415 5.242137 3.384358 4.240290 3.886014 2.171870 4.572727 1.101408 4.977683 5.980767 6.295289 6.694150 2.162731 3.089235 2.582492 1.778876 0.000000 5.717183 2.946206 4.624570 8.492498 7.988205 2.475145 3.827875 2.640853 3.468959 5.557528 2.170743 6.775545 3.913089 1.092578 3.455613 2.189097 7.681060 5.973450 5.228660 7.476835 6.636923 0.000000 2.902565 2.921053 4.620997 7.951686 6.485985 6.064648 6.126141 5.386487 3.466162 5.426472 3.904067 6.734836 2.175603 3.446851 1.092809 2.183735 6.889983 5.061988 5.750090 7.525385 7.151855 4.362451 0.000000 5.534592 10.347403 4.644242 0.996127 2.401323 8.178580 6.642379 7.203297 5.920270 4.442945 7.059098 3.276342 6.372425 8.322797 7.740747 8.597953 1.967945 4.610695 5.376240 3.731503 3.448053 9.182599 8.250146 0.000000 0.5793240 0.2178298 0.1644177 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= 189 189 189 189 189 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39157 LenC2= 6620 LenP2D= 21281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1696.48991854797 -1695.93249574045 0.557422807519 -1694.02393861913 1.908557121320 -1696.66400157801 -2.640062958879 -1696.84223418643 -0.178232608427 -1696.74952024952 0.092713936915 -1696.87009062837 -0.120570378848 -1696.91181882679 -0.041728198425 -1696.91275818917 -0.000939362384 -1696.91319652994 -0.000438340762 -1696.91320277746 -0.000006247520 -1696.91335205898 -0.000149281525 -1696.91334815643 0.000003902549 -1696.91335296200 -0.000004805572 -1696.91335293952 0.000000022489 -1696.91335316824 -0.000000228720 -1696.91335329963 -0.000000131392 -1696.91335330472 -0.000000005095 -1696.91335330491 -0.000000000185 -1696.91335330497 -0.000000000067 -1696.91335330493 0.000000000043 -1696.91335330 21 1.692352906538e+03 -6.919753541229e+03 2.073858640729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86730986e-01 -8.49642083e-01 -1.48726848e-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 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.031301131 -0.032962322 0.009125739 -0.044579985 -0.018048950 0.001731482 0.002327203 0.002724414 0.007671451 0.022494537 0.011037373 0.018845525 -0.022260658 -0.053301425 -0.030373853 -0.064599393 0.061518065 0.045227350 0.071294460 0.024652132 -0.061597627 -0.007110164 -0.075258422 0.015548369 -0.003169891 0.003938544 0.000406594 0.005089974 0.012848965 -0.002512526 -0.008014197 -0.014481183 0.003332909 0.001349660 0.016961270 -0.003970163 -0.030107822 0.023712615 -0.004066074 -0.004033049 0.013952175 -0.001806828 -0.005225156 -0.006252470 -0.000262181 0.028159089 0.009018881 -0.000829704 0.023225748 0.037470015 0.018191525 0.002679573 0.000202025 -0.001066952 0.004158239 -0.004989850 -0.001832502 -0.000499672 -0.005850765 0.000977198 -0.000559000 -0.006958133 -0.009502491 0.001657589 -0.000976971 0.000055713 0.000015238 0.000918708 0.000007935 -0.003593452 0.000125308 -0.003300887 0.075258422 0.023923778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1696.94878066602 -1696.94885408785 -0.000073421828 -1696.94884794127 0.000006146586 -1696.94885466529 -0.000006724028 -1696.94885493012 -0.000000264823 -1696.94885508349 -0.000000153369 -1696.94885509978 -0.000000016295 -1696.94885510034 -0.000000000559 -1696.94885510041 -0.000000000065 -1696.94885510044 -0.000000000036 -1696.94885510 10 1.691043454810e+03 -6.830233446624e+03 2.029919491887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22398 0.97506 1.00969 1.09658 0.92674 1.79333 1.79127 1.80235 0.22755 0.22801 0.22755 0.80866 0.77982 0.91577 0.74608 0.71450 0.95743 0.74384 1.22400 0.97481 1.01009 1.09270 0.92779 1.78245 1.80225 1.80258 0.22877 0.22709 0.22769 0.66647 0.91977 0.91713 0.56286 0.93333 0.97001 1.13231 0.85941 0.94012 0.91543 0.98189 1.36345 1.08954 0.19023 0.44727 0.34487 1.13239 0.85935 0.95687 0.88666 1.12491 1.18335 1.13270 0.35940 0.40798 0.36526 1.13255 0.85915 0.97854 0.84999 1.16055 1.06081 1.15222 0.41733 0.20930 0.41476 1.13278 0.85880 0.99375 0.93148 1.07366 1.17429 1.03236 0.31763 0.33942 0.33050 1.13276 0.85881 0.99193 0.93257 0.94294 1.34107 1.00053 0.23705 0.43148 0.31594 1.15966 0.83050 0.89358 0.65165 0.95560 0.99580 0.95794 0.13831 0.17131 0.22631 1.17437 0.81395 0.76751 0.26762 0.80456 0.91727 0.82675 -0.03245 -0.07873 0.17420 1.17446 0.81412 0.74966 0.64117 0.82325 0.99404 0.75236 0.06242 0.16606 0.08653 1.17437 0.81391 0.76448 0.38030 0.93692 0.78024 0.86071 -0.19547 -0.04840 0.22902 1.17421 0.81419 0.73017 0.64302 0.87002 0.90534 0.92957 0.07745 0.15620 0.18539 1.17446 0.81390 0.74394 0.70671 0.87181 0.84489 0.83287 0.02557 -0.02990 0.26519 1.17434 0.81402 0.75343 0.55642 0.92113 0.93863 0.76811 0.12524 0.07315 0.20262 1.17437 0.81402 0.75478 0.53005 0.89050 0.95821 0.76981 -0.01694 0.14130 0.20039 1.17446 0.81401 0.74658 0.66612 0.77845 0.93923 0.83063 -0.05888 -0.05081 0.25133 1.17471 0.81402 0.81359 0.22873 0.77103 0.88471 0.75777 0.12643 0.08867 0.12423 0.50927 0.24675 0.51194 0.24226 0.50220 0.25255 0.50278 0.21793 0.50169 0.19194 0.50508 0.20529 0.47241 0.14825 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 Cl Cl O O O O O N C C C C C C C C C H H H H H H H 0.031745 -0.013627 -0.264516 -0.408868 -0.235192 -0.184673 -0.185080 0.019337 0.364949 -0.264080 0.303922 -0.485563 -0.249442 -0.327080 -0.216495 -0.091107 0.216119 0.243978 0.245792 0.245253 0.279285 0.306373 0.289629 0.379342 0.00000 1.80580929e-01 -6.99820448e-01 -4.78373746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4590 -1.7788 -1.2159 2.2030 -101.9962 -123.9515 -107.7540 6.1862 1.9752 -4.1706 9.2377 -12.7176 3.4799 6.1862 1.9752 -4.1706 165.6324 33.4439 4.8239 18.3709 26.4045 16.9173 50.7769 25.5334 3.0034 -11.1838 -4987.2177 -2070.2841 -250.7963 -176.0616 216.0861 46.4051 29.5830 76.1906 33.6208 -1268.7015 -875.2930 -372.4788 -80.7804 45.9083 -38.2121 0 -1696.9488551 8.426E-9 7.411E-5 6.8679978,-9.4552403,2.5872425,4.5992935,1.468478,-3.1007204 C01 [X(C9H7Cl2N1O5)] 0.1805809 -0.6998204 -0.4783737 @ 0.000068641 -0.000067853 -0.000007337 -0.000020261 -0.000023320 -0.000002838 0.000097554 0.000094229 0.000162475 -0.000100240 -0.000095544 -0.000108429 -0.000033775 -0.000130885 -0.000048484 -0.000004792 -0.000001063 0.000027008 -0.000095509 -0.000020321 0.000082679 0.000061028 0.000033955 -0.000098113 -0.000124160 -0.000210645 -0.000073210 -0.000014460 -0.000061221 -0.000173147 0.000044746 0.000075828 0.000035877 0.000018719 0.000058655 -0.000018496 -0.000029148 0.000149999 -0.000029337 -0.000006531 -0.000069249 0.000006096 0.000007109 -0.000034202 -0.000006491 0.000008242 0.000016529 -0.000009818 0.000154724 0.000219811 0.000189355 0.000005795 0.000019316 0.000026726 -0.000003527 0.000030961 0.000027290 -0.000029294 -0.000000114 0.000013201 -0.000026570 0.000002551 0.000008953 0.000001424 -0.000001086 0.000000559 0.000007973 -0.000008584 -0.000019094 0.000012312 0.000022255 0.000014574 273.00599999999986 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000236482 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H7Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.00599999999986 0 1 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2840.inp" -scrdir="/scratch/" chk=000236482-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000076 0.031130 0.010204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339142e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.3216234120 200 460 200 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.00599999999986 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540141 0.000000 3.039688 6.037070 0.000000 5.352411 9.865976 3.966656 0.000000 3.655625 8.795029 3.471566 2.322140 0.000000 6.361328 5.349812 4.086490 7.358176 7.504185 0.000000 5.532120 6.316896 2.781769 5.737143 5.830193 2.280090 0.000000 5.313511 5.237917 2.927317 6.378334 6.331297 1.289756 1.289176 0.000000 2.783617 4.657204 1.387197 5.311398 4.529277 3.617027 2.906481 2.530230 0.000000 3.536752 6.965529 1.500541 3.695861 2.953962 4.943773 3.051295 3.682621 2.472291 0.000000 4.089293 4.088526 2.460247 6.360775 5.855140 2.371302 2.383015 1.483639 1.426221 3.443502 0.000000 4.502515 8.346896 2.411502 2.407249 2.475480 5.732542 3.759019 4.585410 3.716159 1.524675 4.638291 0.000000 1.805149 4.088427 2.449264 5.946163 4.708341 4.753508 4.289600 3.798757 1.422606 3.331928 2.419664 4.603265 0.000000 4.625292 2.782229 3.755534 7.681259 7.015775 2.783393 3.566528 2.461875 2.490721 4.728574 1.411587 6.005586 2.820891 0.000000 2.772618 2.781888 3.742902 7.335585 6.069753 4.998190 5.054262 4.293764 2.480732 4.633056 2.811261 5.969170 1.407240 2.456698 0.000000 4.081293 1.812204 4.225883 8.081074 7.079738 4.166561 4.739369 3.748662 2.845034 5.182914 2.413876 6.540546 2.421480 1.402162 1.409754 0.000000 4.254544 8.893911 3.060358 1.399237 1.249192 6.832315 5.081259 5.711974 4.346484 2.533159 5.511924 1.519646 4.889610 6.802787 6.296026 7.109186 0.000000 2.956664 6.938636 2.132442 4.041176 2.615787 5.758608 3.985587 4.478228 2.773956 1.105220 3.936546 2.185403 3.161974 5.046724 4.442096 5.221666 2.686537 0.000000 4.313193 6.898952 2.119530 4.548815 3.979291 4.516671 2.426482 3.259989 2.729404 1.102800 3.287588 2.178436 3.752601 4.540756 4.875768 5.177220 3.481554 1.825709 0.000000 5.302868 9.102577 3.369849 2.897791 2.955682 6.379484 4.223844 5.229700 4.568839 2.153480 5.401725 1.108093 5.442326 6.754195 6.774685 7.319735 2.130329 2.618610 2.432670 0.000000 5.126604 8.496943 2.557231 2.471689 3.311415 5.242137 3.384358 4.240290 3.886014 2.171870 4.572728 1.101408 4.977683 5.980767 6.295290 6.694151 2.162731 3.089235 2.582492 1.778876 0.000000 5.717182 2.946206 4.624570 8.492498 7.988205 2.475145 3.827875 2.640853 3.468959 5.557528 2.170742 6.775545 3.913089 1.092578 3.455613 2.189096 7.681059 5.973449 5.228659 7.476835 6.636923 0.000000 2.902564 2.921054 4.620997 7.951685 6.485985 6.064648 6.126141 5.386487 3.466162 5.426472 3.904067 6.734836 2.175603 3.446852 1.092809 2.183735 6.889982 5.061988 5.750090 7.525385 7.151855 4.362451 0.000000 5.534593 10.347404 4.644242 0.996127 2.401324 8.178580 6.642379 7.203298 5.920270 4.442945 7.059099 3.276342 6.372425 8.322798 7.740747 8.597953 1.967945 4.610695 5.376240 3.731503 3.448054 9.182599 8.250146 0.000000 C9H7Cl2NO5 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 0 273.00599999999986 AuxInfo=1/0/N:12,10,15,14,16,13,11,17,9,2,1,8,4,5,6,7,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:24ClClOOO1O1O1NC3CC3CC3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;s3;s3;s8s9;s10;s1s9;s11;s13;s2s14s15;s4s5s12;s10;s10;s12;s12;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5793239 0.2178298 0.1644177 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= 7750 NPrTT= 39157 LenC2= 6620 LenP2D= 21281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1696.51043114053 -1696.54079398488 -0.030362844348 -1694.00477599635 2.536017988525 -1696.65110738564 -2.646331389290 -1696.82465836350 -0.173550977853 -1696.64406261141 0.180595752086 -1696.83511829783 -0.191055686418 -1696.89381124076 -0.058692942938 -1696.93983887843 -0.046027637663 -1696.94801215578 -0.008173277356 -1696.94874305833 -0.000730902549 -1696.94878232862 -0.000039270289 -1696.94878736079 -0.000005032164 -1696.94879026797 -0.000002907185 -1696.94879423785 -0.000003969880 -1696.94879771731 -0.000003479457 -1696.94885105433 -0.000053337028 -1696.94885061586 0.000000438479 -1696.94885067348 -0.000000057620 -1696.94885101233 -0.000000338853 -1696.94885141857 -0.000000406237 -1696.94885144333 -0.000000024763 -1696.94885144387 -0.000000000546 -1696.94885144394 -0.000000000065 -1696.94885144397 -0.000000000027 -1696.94885144 25 1.691043415239e+03 -6.830233263998e+03 2.029919373903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082685. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.22D-14 1.33D-09 XBig12= 4.54D+02 9.17D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.22D-14 1.33D-09 XBig12= 5.82D+02 8.58D+00. 72 vectors produced by pass 2 Test12= 1.22D-14 1.33D-09 XBig12= 1.51D+00 2.16D-01. 72 vectors produced by pass 3 Test12= 1.22D-14 1.33D-09 XBig12= 3.02D-03 6.14D-03. 68 vectors produced by pass 4 Test12= 1.22D-14 1.33D-09 XBig12= 6.78D-07 6.35D-05. 19 vectors produced by pass 5 Test12= 1.22D-14 1.33D-09 XBig12= 1.19D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.33D-09 XBig12= 2.93D-14 2.95D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.33D-09 XBig12= 1.29D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.988 -0.872 160.940 -4.363 -2.517 75.398 389.368 7.700 338.931 -36.287 -22.179 141.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.100S 2017-12-16T04:00:28.000+01:00 -100.73393 -100.73355 -18.82121 -18.82043 -18.82026 -18.81271 -18.77678 -14.23235 -10.04930 -10.02225 -10.00872 -10.00824 -10.00533 -9.97544 -9.96762 -9.96578 -9.93469 -9.21285 -9.21229 -7.03896 -7.03857 -7.02473 -7.02429 -7.02429 -7.02343 -1.13078 -1.02682 -0.99535 -0.97421 -0.94681 -0.86167 -0.82161 -0.80448 -0.74794 -0.74551 -0.70086 -0.67420 -0.63189 -0.58502 -0.56617 -0.55110 -0.51643 -0.50485 -0.49521 -0.47957 -0.47287 -0.46396 -0.45149 -0.43370 -0.43011 -0.42404 -0.41374 -0.39940 -0.39334 -0.38321 -0.37709 -0.35375 -0.34528 -0.34202 -0.33114 -0.30831 -0.30102 -0.29326 -0.28879 -0.28433 -0.27648 -0.27216 -0.25563 -0.25251 -0.24650 -0.24388 -0.15532 -0.08718 -0.08017 -0.06420 -0.05974 -0.02273 0.02263 0.03192 0.04039 0.05771 0.08340 0.10458 0.10907 0.11529 0.12852 0.13446 0.13497 0.15418 0.16397 0.17417 0.18200 0.18446 0.19143 0.20910 0.22679 0.23320 0.24610 0.25508 0.26560 0.28213 0.28796 0.29720 0.31013 0.31488 0.31956 0.32720 0.33034 0.34873 0.35016 0.35467 0.36706 0.37328 0.37472 0.38080 0.38965 0.41373 0.43971 0.44747 0.45700 0.47220 0.47931 0.48810 0.49620 0.51003 0.52236 0.54822 0.57072 0.58297 0.58652 0.59854 0.61550 0.62089 0.62697 0.64061 0.65107 0.67314 0.67874 0.68938 0.69930 0.71617 0.73340 0.75578 0.77346 0.78662 0.80968 0.81538 0.82866 0.83398 0.85405 0.87857 0.89853 0.91138 0.92565 0.95369 0.96139 0.97521 0.98857 1.00407 1.06605 1.07730 1.09704 1.10775 1.13118 1.15566 1.23033 1.25569 1.31484 1.35077 1.36475 1.54239 1.56042 1.67830 1.68393 1.76412 5.84444 5.85979 5.87666 5.88016 5.88649 5.91255 8.74087 8.83905 22.20192 22.35643 22.47379 22.51599 22.53180 22.60743 22.61983 22.62215 22.72549 31.31178 41.43214 41.43766 41.51327 41.52060 41.54577 217.63487 217.75169 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 Cl Cl O O O O O N C C C C C C C C C H H H H H H H 0.031762 -0.013641 -0.264535 -0.408869 -0.235184 -0.184674 -0.185074 0.019373 0.364957 -0.263994 0.303890 -0.485574 -0.249512 -0.327104 -0.216482 -0.091084 0.216103 0.243964 0.245770 0.245253 0.279289 0.306389 0.289631 0.379345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O O O O N C C C C C C C C C 0.031762 -0.013641 -0.264535 -0.029524 -0.235184 -0.184674 -0.185074 0.019373 0.364957 0.225740 0.303890 0.038968 -0.249512 -0.020715 0.073149 -0.091084 0.216103 0.00000 -1.77471206e-01 -6.80010273e-01 5.07219490e-01 2.01987507e+02 -8.72057491e-01 1.60939961e+02 -4.36346586e+00 -2.51695965e+00 7.53982593e+01 0.0018 0.0025 0.0027 1.6281 4.2882 8.4962 18.9106 29.0641 42.5274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7424 29.0260 42.5239 52.2284 64.0554 97.8192 119.1511 157.4612 171.6697 176.2125 186.8518 237.9930 268.9131 283.9321 334.1575 340.3379 367.6839 405.6160 420.2506 473.0738 479.5680 506.9188 557.2010 591.5463 612.8330 641.0496 663.3298 687.1768 711.0029 750.3025 786.7452 794.6569 837.2183 873.1715 883.4230 896.4861 972.4999 1009.7803 1044.5724 1072.6629 1102.4725 1121.4739 1182.8852 1185.3002 1207.8117 1226.8086 1237.6018 1268.5910 1342.1869 1357.4687 1369.4837 1379.8675 1391.3477 1427.6301 1439.5804 1463.7183 1551.8863 1582.3179 1671.9066 3009.9395 3019.5130 3092.5988 3104.1669 3182.9178 3188.6032 3512.0801 9.3310 10.2921 11.7575 9.4769 8.2109 6.2538 11.8582 11.8637 16.5229 7.3083 5.2983 2.6967 6.3505 5.7186 16.3081 7.7982 6.0660 7.0422 6.5206 5.6624 4.5055 2.5822 3.8662 3.1506 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