Gaussian 09 GINC-KIMIK2079 CBGUSER 000283101 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.59089999999992 0 1 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23568.inp" -scrdir="/scratch/" chk=000283101.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 000283101 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 13 16 25 16 6 8 9 6 7 17 18 10 8 19 20 11 12 13 14 16 15 21 14 22 15 23 24 1.7209 1.3801 0.9955 1.2131 1.4312 1.4327 1.401 1.5034 1.5616 1.1078 1.1078 1.3785 1.5079 1.1051 1.1051 1.3707 1.4317 1.431 1.4396 1.4687 1.43 1.0866 1.3744 1.0903 1.3792 1.0954 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 16 6 6 8 6 6 6 7 7 17 4 4 5 5 5 5 8 8 19 4 4 7 4 4 12 6 6 14 8 8 15 9 9 14 1 1 9 10 10 12 11 11 13 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 8 9 9 7 17 18 17 18 18 5 10 10 8 19 20 19 20 20 7 11 11 12 13 13 14 16 16 15 21 21 14 22 22 9 15 15 12 23 23 13 24 24 3 10 10 111.9593 112.0429 123.6261 124.331 105.6595 111.2362 111.2499 111.8854 111.8986 105.0458 108.4403 118.4996 133.0601 105.6765 111.0277 111.0363 111.3298 111.3431 106.5134 108.1807 118.9053 132.914 116.6831 114.6548 128.6621 118.6312 120.386 120.9828 118.5616 122.3528 119.0857 120.1196 118.9011 120.9794 118.3964 119.6676 121.9359 122.4406 117.0522 120.5072 121.6113 118.2069 120.1818 118.7461 112.0129 129.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 25 25 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 5 5 19 19 20 20 4 4 7 7 4 4 13 13 4 4 12 12 6 6 16 16 6 6 14 14 8 8 21 21 9 9 22 22 1 1 9 9 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 15 3 10 5 10 5 10 7 11 7 11 12 13 12 13 4 10 4 10 4 10 8 19 20 8 19 20 8 19 20 14 16 14 16 4 11 4 11 4 11 15 21 15 21 14 22 14 22 1 15 1 15 12 23 12 23 2 3 2 3 13 24 13 24 10 23 10 23 11 24 11 24 -0.0037 179.9992 0.0137 -179.9866 -179.9875 0.0121 0.0107 -179.9914 -179.9881 0.0099 -0.0081 179.993 179.9905 -0.0084 -0.0311 179.9693 121.5871 -58.4125 -121.6732 58.3272 0.0365 -120.8024 120.8963 -121.1616 117.9994 -0.3018 121.2589 0.42 -117.8813 -0.0085 179.9919 179.991 -0.0086 -0.0293 179.9731 120.6128 -59.3847 -120.6893 59.3132 -0.0051 179.9954 179.9922 -0.0072 0.0009 -179.9986 179.9997 0.0002 -179.996 0.0029 0.0052 -179.9958 0.0019 -179.9979 -179.9985 0.0017 -179.9922 0.011 0.0082 -179.9886 0.0001 -179.9999 179.9995 -0.0005 0.0021 -179.9982 -179.9984 0.0014 180.0 0.0 0.0011 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6407 LenP2D= 21762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.39D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00495 0.01180 0.01338 0.01405 0.01421 0.01561 0.01715 0.01760 0.01828 0.01909 0.01946 0.01955 0.01981 0.02047 0.02069 0.02123 0.02159 0.02241 0.03784 0.03943 0.05539 0.05898 0.08335 0.08343 0.08542 0.10672 0.13930 0.16000 0.16001 0.16029 0.16288 0.17458 0.22496 0.22610 0.22882 0.24644 0.24728 0.24955 0.25000 0.25019 0.25304 0.26069 0.26804 0.29685 0.30374 0.31959 0.32834 0.32846 0.33120 0.33126 0.34212 0.34513 0.34563 0.34784 0.35218 0.37020 0.38208 0.38339 0.39213 0.40382 0.41517 0.44159 0.47761 0.47970 0.48963 0.49198 0.49244 0.49831 0.95461 RFO step: Lambda=-5.85261782D-06. 1 2 3 0.00136700 0.00000259 0.00000000 0.00000197 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.45189 2.66008 1.87958 2.38009 2.68986 2.69458 2.70593 2.87877 2.97510 2.08758 2.08756 2.65883 2.88247 2.08981 2.08979 2.64056 2.71331 2.70234 2.73001 2.79510 2.71137 2.06924 2.63934 2.06739 2.64661 2.06633 2.06849 1.88893 1.95584 2.15626 2.17109 1.83245 1.93601 1.93600 1.96273 1.96272 1.83649 1.90340 2.06867 2.31111 1.83249 1.94258 1.94280 1.94360 1.94345 1.86079 1.90060 2.06973 2.31286 2.04031 2.00265 2.24022 2.07197 2.09558 2.11564 2.07651 2.12906 2.07761 2.09280 2.08824 2.10214 2.08210 2.07108 2.13001 2.13637 2.05107 2.09575 2.11637 2.08632 2.08050 2.11328 1.96812 2.20178 0.00065 3.14068 -0.00005 3.14148 3.14152 -0.00014 -0.00014 3.14152 3.14148 -0.00004 0.00014 -3.14148 -3.14148 0.00009 0.00020 -3.14132 2.12460 -1.01691 -2.12419 1.01748 -0.00027 -2.10525 2.10467 -2.10713 2.07107 -0.00220 2.10658 0.00159 -2.07167 0.00003 -3.14156 3.14154 -0.00005 0.00025 -3.14142 2.10457 -1.03710 -2.10426 1.03726 0.00002 3.14150 -3.14149 0.00000 -0.00004 3.14145 3.14158 -0.00012 3.14156 -0.00011 -0.00006 3.14145 0.00007 -3.14157 -3.14153 0.00002 -3.14131 -0.00138 0.00028 3.14022 -0.00005 3.14148 -3.14153 0.00000 -0.00006 3.14158 -3.14155 0.00009 -3.14157 0.00008 0.00010 -3.14143 0.00020 -0.00021 0.00006 -0.00094 0.00033 0.00022 -0.00002 -0.00026 0.00003 0.00002 0.00002 -0.00033 -0.00018 -0.00001 -0.00001 -0.00039 0.00003 -0.00003 0.00028 0.00013 0.00026 -0.00007 -0.00027 -0.00003 -0.00033 -0.00009 -0.00012 0.00053 0.00004 0.00000 -0.00003 0.00014 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 -0.00014 0.00012 0.00002 0.00007 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00011 0.00018 -0.00008 -0.00014 -0.00030 0.00044 -0.00021 0.00006 0.00016 -0.00010 -0.00007 0.00017 0.00008 -0.00012 0.00004 -0.00025 -0.00017 0.00042 0.00016 -0.00007 -0.00009 -0.00017 0.00010 0.00007 -0.00048 0.00042 0.00007 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00005 0.00002 0.00012 -0.00007 -0.00006 0.00011 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00018 -0.00007 -0.00022 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00003 -0.00023 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00005 -0.00005 0.00002 -0.00017 0.00015 0.00004 0.00002 -0.00006 -0.00002 -0.00006 0.00007 -0.00003 0.00004 -0.00001 -0.00006 -0.00020 0.00026 0.00001 0.00004 -0.00006 -0.00014 0.00015 -0.00001 -0.00008 0.00002 0.00006 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00005 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00135 -0.00040 0.00012 -0.00077 0.00088 0.00060 0.00022 -0.00077 -0.00005 0.00005 0.00007 -0.00062 -0.00049 -0.00004 -0.00003 -0.00071 0.00004 -0.00019 0.00065 0.00020 0.00064 -0.00020 -0.00052 -0.00008 -0.00065 -0.00026 -0.00038 0.00299 0.00018 -0.00002 -0.00016 0.00050 0.00020 0.00006 -0.00015 -0.00022 -0.00039 -0.00051 0.00053 -0.00002 0.00018 0.00011 0.00003 0.00002 -0.00007 -0.00026 -0.00035 0.00083 -0.00048 -0.00052 -0.00128 0.00180 -0.00087 0.00025 0.00062 -0.00039 -0.00064 0.00104 0.00028 -0.00062 0.00034 -0.00102 -0.00090 0.00192 0.00060 -0.00019 -0.00041 -0.00091 0.00064 0.00027 -0.00181 0.00163 0.00020 -0.00307 0.00330 -0.00008 0.00006 -0.00003 0.00011 -0.00002 0.00001 -0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00014 -0.00003 0.00038 0.00021 0.00006 -0.00011 -0.00015 -0.00034 -0.00010 -0.00063 -0.00082 -0.00058 0.00013 -0.00006 0.00017 -0.00017 -0.00022 0.00001 -0.00004 0.00011 0.00007 0.00036 0.00032 0.00000 -0.00004 0.00002 0.00003 0.00006 0.00008 0.00003 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00018 0.00004 0.00023 0.00009 -0.00337 0.00338 -0.00343 0.00333 0.00001 0.00003 0.00000 0.00001 -0.00010 0.00004 -0.00011 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 0.00186 -0.00045 0.00014 -0.00065 0.00081 0.00054 0.00033 -0.00074 -0.00008 0.00005 0.00006 -0.00063 -0.00046 -0.00005 -0.00004 -0.00069 -0.00003 -0.00037 0.00059 -0.00003 0.00060 -0.00022 -0.00051 -0.00010 -0.00068 -0.00024 -0.00041 0.00276 0.00019 -0.00003 -0.00016 0.00046 0.00019 0.00005 -0.00015 -0.00022 -0.00033 -0.00048 0.00051 -0.00003 0.00018 0.00008 0.00000 0.00002 -0.00007 -0.00021 -0.00035 0.00088 -0.00053 -0.00051 -0.00145 0.00196 -0.00083 0.00027 0.00057 -0.00041 -0.00070 0.00111 0.00025 -0.00058 0.00033 -0.00108 -0.00110 0.00218 0.00061 -0.00015 -0.00046 -0.00104 0.00079 0.00026 -0.00190 0.00164 0.00025 -0.00304 0.00327 -0.00008 0.00006 -0.00004 0.00010 -0.00003 0.00001 -0.00007 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00015 -0.00002 0.00036 0.00019 0.00010 -0.00006 -0.00016 -0.00034 -0.00013 -0.00061 -0.00079 -0.00058 0.00008 -0.00011 0.00011 -0.00017 -0.00022 0.00001 -0.00004 0.00012 0.00008 0.00034 0.00029 0.00004 0.00000 0.00002 0.00003 0.00006 0.00008 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00018 0.00004 0.00023 0.00009 -0.00336 0.00335 -0.00341 0.00329 0.00001 0.00003 0.00000 0.00001 -0.00010 0.00004 -0.00011 0.00003 -0.00002 -0.00004 -0.00003 -0.00005 3.45375 2.65963 1.87972 2.37944 2.69067 2.69512 2.70626 2.87802 2.97502 2.08763 2.08762 2.65821 2.88201 2.08976 2.08975 2.63987 2.71328 2.70197 2.73060 2.79507 2.71197 2.06902 2.63883 2.06729 2.64593 2.06610 2.06809 1.89169 1.95603 2.15623 2.17093 1.83291 1.93621 1.93606 1.96258 1.96250 1.83616 1.90292 2.06918 2.31108 1.83267 1.94266 1.94280 1.94362 1.94338 1.86059 1.90024 2.07061 2.31233 2.03980 2.00120 2.24218 2.07113 2.09585 2.11621 2.07610 2.12836 2.07872 2.09305 2.08766 2.10248 2.08102 2.06997 2.13219 2.13698 2.05092 2.09529 2.11533 2.08710 2.08075 2.11138 1.96976 2.20204 -0.00239 -3.13923 -0.00013 3.14154 3.14149 -0.00003 -0.00016 3.14153 3.14141 -0.00008 0.00011 -3.14151 -3.14146 0.00010 0.00035 -3.14133 2.12496 -1.01672 -2.12409 1.01742 -0.00042 -2.10559 2.10454 -2.10773 2.07028 -0.00278 2.10666 0.00149 -2.07157 -0.00014 3.14140 3.14155 -0.00010 0.00037 -3.14135 2.10490 -1.03681 -2.10421 1.03726 0.00004 3.14154 -3.14142 0.00008 -0.00002 3.14148 -3.14157 -0.00008 3.14156 -0.00009 -0.00006 3.14146 0.00024 -3.14154 -3.14130 0.00011 3.13852 0.00197 -0.00313 -3.13967 -0.00003 3.14151 -3.14153 0.00001 -0.00016 -3.14156 3.14153 0.00012 3.14159 0.00005 0.00006 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000936 0.000156 0.008034 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.700786e-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 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 13 16 25 16 6 8 9 6 7 17 18 10 8 19 20 11 12 13 14 16 15 21 14 22 15 23 24 1.8267 1.4077 0.9946 1.2595 1.4234 1.4259 1.4319 1.5234 1.5744 1.1047 1.1047 1.407 1.5253 1.1059 1.1059 1.3973 1.4358 1.43 1.4447 1.4791 1.4348 1.095 1.3967 1.094 1.4005 1.0935 1.0946 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 16 6 6 8 6 6 6 7 7 17 4 4 5 5 5 5 8 8 19 4 4 7 4 4 12 6 6 14 8 8 15 9 9 14 1 1 9 10 10 12 11 11 13 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 8 9 9 7 17 18 17 18 18 5 10 10 8 19 20 19 20 20 7 11 11 12 13 13 14 16 16 15 21 21 14 22 22 9 15 15 12 23 23 13 24 24 3 10 10 108.2279 112.0614 123.5444 124.3943 104.9919 110.9253 110.9248 112.4563 112.4558 105.2232 109.0569 118.5261 132.417 104.9938 111.3018 111.3145 111.3599 111.3515 106.6157 108.8961 118.587 132.5169 116.901 114.7436 128.3554 118.7149 120.0678 121.2172 118.9754 121.9861 119.0385 119.9088 119.6472 120.444 119.2955 118.6639 122.0406 122.4048 117.5176 120.0777 121.2592 119.5371 119.2037 121.0821 112.765 126.1529 -DE/DX = 0.0005|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 25 25 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 5 5 19 19 20 20 4 4 7 7 4 4 13 13 4 4 12 12 6 6 16 16 6 6 14 14 8 8 21 21 9 9 22 22 1 1 9 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 16 16 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 14 14 14 14 15 15 15 3 10 5 10 5 10 7 11 7 11 12 13 12 13 4 10 4 10 4 10 8 19 20 8 19 20 8 19 20 14 16 14 16 4 11 4 11 4 11 15 21 15 21 14 22 14 22 1 15 1 15 12 23 12 23 2 3 2 3 13 24 13 24 10 23 10 23 11 24 11 0.0373 -180.0523 -0.0026 179.9936 179.9961 -0.0078 -0.0078 179.9961 179.9936 -0.0026 0.008 -179.9934 -179.9935 0.0051 0.0113 -179.9841 121.7305 -58.2649 -121.7071 58.2975 -0.0152 -120.6221 120.5885 -120.7296 118.6635 -0.1259 120.6982 0.0913 -118.6981 0.0017 180.0018 179.9968 -0.0031 0.0143 -179.9903 120.5829 -59.4217 -120.565 59.4305 0.0011 179.9949 -179.994 -0.0002 -0.0023 179.9918 -180.0007 -0.0066 179.9979 -0.0065 -0.0037 179.9919 0.0038 -179.9988 -179.9964 0.001 180.0161 -0.0789 0.0163 -180.0787 -0.0027 179.9937 -179.9967 -0.0003 -0.0035 -180.0007 180.0025 0.0053 180.0012 0.0048 0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.269573 0.000000 7.838777 2.233139 0.000000 3.974692 4.773519 4.368481 0.000000 6.355423 4.513452 3.022216 2.381081 0.000000 5.205992 3.646176 2.944002 1.431160 1.503385 0.000000 6.006642 5.939496 4.583288 2.382063 1.561582 2.442554 0.000000 4.528938 5.996848 5.170892 1.432660 2.446358 2.374814 1.507861 0.000000 2.711311 5.004233 5.195780 1.400997 3.730737 2.496335 3.736209 2.505847 0.000000 5.435060 2.362486 2.425472 2.414827 2.643977 1.378550 3.810371 3.653470 2.865121 0.000000 4.030395 7.179830 6.517769 2.414486 3.805829 3.648595 2.639521 1.370701 2.885652 4.817416 0.000000 3.168611 4.100977 4.879567 2.411244 4.314284 2.837806 4.760849 3.767815 1.431725 2.466539 4.310651 0.000000 1.720871 6.426543 6.571245 2.383907 4.732041 3.741345 4.287998 2.808361 1.430957 4.286611 2.452434 2.580169 0.000000 4.542696 2.727429 3.686272 2.751232 3.893163 2.423754 4.773006 4.178135 2.431770 1.439566 5.058263 1.374357 3.796129 0.000000 2.685722 7.347970 7.114008 2.746864 4.762804 4.171350 3.881217 2.407866 2.457181 5.055925 1.429961 3.816994 1.379194 4.881389 0.000000 6.871450 1.380139 1.213133 3.773363 3.152414 2.470970 4.620272 4.843722 4.333667 1.468691 6.110023 3.801757 5.754821 2.531045 6.481350 0.000000 7.054345 4.532986 2.823219 3.152028 1.107819 2.166552 2.226092 3.222203 4.434609 3.014997 4.533801 4.896306 5.463984 4.331611 5.504915 3.190441 0.000000 7.055347 4.532109 2.821902 3.152683 1.107762 2.166680 2.226215 3.222953 4.435347 3.014748 4.534771 4.896780 5.464950 4.331693 5.505974 3.189529 1.758277 0.000000 6.568447 6.566933 5.095041 3.145520 2.213225 3.205784 1.105144 2.169620 4.435018 4.524363 3.016361 5.482857 4.869611 5.502566 4.322074 5.239709 2.956088 2.371300 0.000000 6.568946 6.568053 5.095779 3.146122 2.213297 3.206483 1.105095 2.169749 4.435706 4.525303 3.016178 5.483764 4.870055 5.503580 4.322172 5.240663 2.371216 2.955588 1.771118 0.000000 4.861661 8.137348 7.288029 3.422311 4.399135 4.531357 2.984695 2.157200 3.971427 5.781015 1.086584 5.397220 3.420532 6.118807 2.176255 7.000908 5.060745 5.061711 3.117042 3.116430 0.000000 2.795455 4.732159 5.819349 3.400626 5.402229 3.928052 5.778982 4.669791 2.178842 3.457323 4.995058 1.090271 2.857253 2.149444 4.222309 4.679817 5.971756 5.972287 6.479536 6.480457 6.065709 0.000000 5.199036 2.321985 3.921183 3.846281 4.794946 3.395259 5.804816 5.271551 3.431969 2.169467 6.141921 2.148775 4.717043 1.095394 5.887794 2.708695 5.127587 5.127502 6.517506 6.518596 7.207621 2.491641 0.000000 2.834278 8.404129 8.206064 3.839366 5.798404 5.262888 4.791414 3.385738 3.445524 6.133405 2.171454 4.720385 2.147288 5.875587 1.092520 7.566996 6.524641 6.525776 5.130733 5.130685 2.474589 4.956236 6.841853 0.000000 8.265053 0.995481 2.340043 5.653594 5.083745 4.429821 6.586330 6.803920 5.973991 3.244066 8.037388 5.096453 7.400917 3.722797 8.283565 1.980733 4.976059 4.974961 7.164615 7.165715 8.958743 5.711439 3.264833 9.349852 0.000000 0.8528868 0.3418500 0.2447784 -9.93228 -9.93182 -9.92805 -9.92331 -9.92306 -9.91814 -9.91614 -9.91609 -9.91340 -9.91235 -9.91036 -9.19178 -7.01694 -7.00371 -7.00315 -1.03211 -0.94273 -0.84360 -0.81419 -0.76985 -0.74638 -0.70855 -0.67631 -0.65467 -0.62796 -0.58644 -0.56689 -0.54645 -0.52769 -0.49072 -0.46921 -0.44851 -0.43156 -0.43008 -0.41250 -0.40756 -0.40240 -0.39731 -0.38137 -0.37431 -0.37097 -0.34425 -0.34112 -0.33009 -0.32619 -0.31794 -0.31694 -0.30833 -0.28713 -0.27589 -0.27468 -0.24984 -0.23932 -0.23310 -0.19902 -0.09096 -0.06719 -0.02314 -0.00687 0.02349 0.04107 0.06364 0.08489 0.09744 0.10527 0.11928 0.12086 0.12929 0.15050 0.15614 0.16436 0.17250 0.17640 0.18165 0.19356 0.20378 0.21367 0.22131 0.23335 0.24282 0.24943 0.25908 0.26028 0.27809 0.27886 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2.323446 0.000000 4.113056 4.834600 4.352995 0.000000 6.513425 4.571905 2.971164 2.400578 0.000000 5.331735 3.711403 2.933939 1.423413 1.523377 0.000000 6.163744 6.010354 4.545249 2.401798 1.574353 2.457657 0.000000 4.664488 6.051539 5.135487 1.425911 2.459229 2.363050 1.525338 0.000000 2.817438 5.070328 5.215990 1.431916 3.780170 2.515760 3.786191 2.527914 0.000000 5.552748 2.404277 2.443783 2.432814 2.681757 1.406993 3.852730 3.669259 2.886905 0.000000 4.139193 7.255366 6.510190 2.427445 3.844861 3.659978 2.675816 1.397323 2.903741 4.851096 0.000000 3.248563 4.169053 4.927236 2.443853 4.368964 2.869650 4.814874 3.791058 1.435821 2.490047 4.333196 0.000000 1.826660 6.491625 6.585259 2.410283 4.779915 3.756488 4.338270 2.838565 1.430016 4.307714 2.470946 2.579681 0.000000 4.645238 2.773244 3.728219 2.780895 3.938054 2.453533 4.823108 4.201418 2.451967 1.444658 5.092836 1.396679 3.815303 0.000000 2.784317 7.430016 7.125674 2.774676 4.811856 4.192109 3.926386 2.440002 2.476173 5.093454 1.434796 3.839094 1.400524 4.919988 0.000000 6.998207 1.407653 1.259489 3.794852 3.179412 2.500545 4.657033 4.861555 4.365935 1.479102 6.149986 3.838462 5.786186 2.547492 6.527129 0.000000 7.203821 4.574279 2.759221 3.164203 1.104701 2.177871 2.242235 3.235302 4.474596 3.039019 4.574074 4.939630 5.505299 4.362446 5.551581 3.204720 0.000000 7.203525 4.574472 2.758758 3.164033 1.104688 2.177854 2.242219 3.235069 4.474411 3.039174 4.573769 4.939572 5.505012 4.362538 5.551264 3.205053 1.755442 0.000000 6.719437 6.640577 5.060012 3.163261 2.228573 3.223233 1.105880 2.185956 4.481699 4.569120 3.048479 5.535102 4.916425 5.553178 4.361848 5.281076 2.977201 2.398076 0.000000 6.719192 6.640449 5.060464 3.163055 2.228727 3.223107 1.105872 2.185845 4.481433 4.568901 3.048389 5.534775 4.916202 5.552858 4.361674 5.280917 2.398313 2.977504 1.773509 0.000000 4.970248 8.218244 7.277492 3.439436 4.436377 4.546729 3.014541 2.184608 3.997976 5.821282 1.094993 5.428175 3.448857 6.160960 2.186975 7.046077 5.102702 5.102419 3.143137 3.143100 0.000000 2.857913 4.792886 5.873635 3.442788 5.461348 3.963574 5.840960 4.704914 2.193735 3.479189 5.028305 1.094014 2.869437 2.167033 4.256420 4.713795 6.018731 6.018690 6.539689 6.539310 6.107629 0.000000 5.280568 2.371248 3.991722 3.874069 4.840988 3.428039 5.854722 5.293151 3.446531 2.177697 6.173282 2.162672 4.729779 1.093456 5.921468 2.732444 5.160772 5.160935 6.568788 6.568443 7.246923 2.499025 0.000000 2.884371 8.482761 8.220065 3.869246 5.854994 5.286330 4.847964 3.429159 3.457210 6.169195 2.192097 4.731349 2.157680 5.907306 1.094600 7.612327 6.580255 6.579940 5.184267 5.184080 2.505932 4.975764 6.866601 0.000000 8.409114 0.994631 2.372787 5.675000 5.076332 4.447370 6.594763 6.810283 6.019667 3.252511 8.070968 5.160629 7.446742 3.764088 8.335583 1.961293 4.949451 4.949410 7.174373 7.174483 8.992889 5.782153 3.334965 9.401326 0.000000 0.8268200 0.3332837 0.2382381 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6392 LenP2D= 21644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.10336528091 -1110.10982759226 -0.006462311348 -1110.29700699402 -0.187179401763 -1110.23660781690 0.060399177122 -1110.38577525087 -0.149167433972 -1110.39165885510 -0.005883604231 -1110.39231113352 -0.000652278414 -1110.39252098107 -0.000209847556 -1110.39252877392 -0.000007792847 -1110.39259460737 -0.000065833452 -1110.39259459120 0.000000016173 -1110.39259478932 -0.000000198120 -1110.39259502928 -0.000000239957 -1110.39259504051 -0.000000011233 -1110.39259504357 -0.000000003056 -1110.39259504363 -0.000000000064 -1110.39259504365 -0.000000000023 -1110.39259504364 0.000000000013 -1110.39259504 18 1.106751590067e+03 -4.855553337886e+03 1.515480744793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31377876e-01 -5.40272079e-01 -3.85408002e-03 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025463938 0.042553171 0.000818294 0.007405516 0.031186223 0.000243658 0.026774733 -0.066920647 -0.001105981 0.009179228 -0.018990150 -0.000342486 0.009790073 -0.009582852 -0.000264574 -0.020630091 -0.009755238 0.000198688 0.000361728 -0.010060389 -0.000089237 0.021585904 0.007058798 -0.000244925 -0.006074388 0.006604750 0.000157937 0.006009078 0.010096299 0.000023537 -0.014833932 0.000939183 0.000226961 -0.016829302 0.005933154 0.000300991 0.024791540 -0.016368031 -0.000517538 0.017266427 0.004907322 -0.000188894 -0.009841910 -0.014709516 -0.000026649 -0.018751438 0.042304326 0.000712863 -0.000156423 0.000631046 0.001544462 -0.000199010 0.000665575 -0.001500823 -0.000218250 -0.000972189 0.000184202 -0.000248722 -0.000969257 -0.000214513 -0.003004283 -0.004760486 -0.000007801 0.000089626 0.003054871 0.000027946 -0.001404150 -0.001021841 0.000009525 -0.001560255 0.002228578 0.000042866 -0.004037763 -0.004052699 0.000011491 0.066920647 0.014125392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.40510300900 -1110.40517265869 -0.000069649688 -1110.40514344850 0.000029210187 -1110.40518293724 -0.000039488741 -1110.40518546001 -0.000002522764 -1110.40518550583 -0.000000045819 -1110.40518554137 -0.000000035539 -1110.40518554296 -0.000000001590 -1110.40518554331 -0.000000000358 -1110.40518554338 -0.000000000065 -1110.40518554338 0.000000000001 -1110.40518554 11 1.105942953148e+03 -4.824955112430e+03 1.500646614832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707868 -18.811370 -18.766010 -10.039535 -9.973642 -9.940309 -9.938780 -9.935221 -9.931276 -9.930887 -9.925105 -9.923919 -9.922016 -9.919255 -9.917590 -9.913894 -9.186848 -7.012516 -6.998900 -6.998615 -1.015498 -0.934262 -0.833534 -0.796755 -0.766156 -0.741834 -0.706498 -0.675007 -0.657272 -0.627238 -0.585964 -0.564767 -0.547401 -0.527363 -0.487727 -0.466530 -0.448369 -0.429466 -0.428689 -0.416484 -0.399476 -0.398429 -0.397036 -0.380521 -0.374002 -0.365416 -0.345893 -0.341253 -0.331585 -0.328725 -0.320044 -0.311416 -0.311344 -0.286837 -0.276687 -0.273379 -0.252233 -0.241201 -0.234721 -0.201321 -0.099172 -0.074017 -0.029587 -0.018802 -0.015074 0.038086 0.052512 0.082402 0.092769 0.101036 0.113055 0.115622 0.124697 0.144085 0.145589 0.160625 0.162329 0.167130 0.176665 0.188330 0.196330 0.207282 0.217341 0.228926 0.242720 0.247865 0.251900 0.256525 0.270240 0.277767 0.281094 0.284838 0.304055 0.305793 0.309851 0.319010 0.329622 0.333201 0.338071 0.350731 0.358809 0.362929 0.366131 0.371419 0.383277 0.386129 0.401317 0.412173 0.417029 0.435498 0.440884 0.457160 0.459574 0.460967 0.463364 0.469242 0.498859 0.505875 0.525189 0.539792 0.549372 0.561745 0.573483 0.590884 0.603701 0.616645 0.635067 0.651257 0.654720 0.656388 0.672363 0.698446 0.710767 0.742849 0.748330 0.794170 0.795098 0.810862 0.831425 0.852018 0.858998 0.927757 0.932014 0.945588 0.949851 0.960045 0.976828 0.994852 1.010442 1.049482 1.053546 1.095744 1.123415 1.142592 1.156071 1.166402 1.173818 1.200104 1.217243 1.244404 1.277742 1.389084 1.432587 1.512789 1.625030 1.727193 5.874901 5.909842 5.926331 8.841584 22.234495 22.473369 22.511779 22.558937 22.580496 22.604216 22.612159 22.664804 22.680724 22.691380 22.742241 22.769920 22.816469 41.464295 41.547005 217.748665 137.016871 29.116238 29.117115 15.956307 15.955527 15.952904 15.952515 15.953207 15.953268 15.955156 15.949550 15.954989 15.954551 15.954491 15.957110 15.956865 21.398202 20.479292 20.497573 20.497460 2.501763 2.844775 1.566600 2.113923 1.564327 2.015892 1.658798 1.676978 1.795285 1.703651 1.577337 1.596002 1.572321 1.545346 1.696837 1.379586 1.419723 1.514489 0.887321 2.202298 1.636869 1.474085 1.471819 1.594819 1.521465 1.054448 2.122122 1.096228 1.528095 1.493025 1.625411 1.641705 1.468034 1.329538 2.377140 2.371529 1.631541 1.259017 2.465737 1.446409 1.729732 1.528707 1.740381 2.718370 1.626089 1.582126 1.887816 1.081739 1.233549 1.313367 1.643761 1.270978 1.245316 2.169254 1.604796 1.611925 1.398047 1.621675 1.638908 1.133109 1.364929 1.473141 1.057162 1.268386 1.397017 1.384957 1.765103 1.344022 2.118251 1.443182 1.481494 1.247151 1.780056 1.331564 1.990028 1.156944 1.981855 1.976854 1.909089 2.048587 2.058398 1.344882 1.695152 1.445575 2.173059 1.939975 1.949228 1.534917 2.171536 2.364206 2.074068 1.459115 1.268980 2.691094 2.077869 1.560413 2.613005 2.581211 2.146881 1.599700 2.415787 2.633950 1.601420 2.623011 2.331674 2.761511 2.938673 2.885440 2.665303 2.710903 2.969226 3.144949 2.554920 2.236149 2.726954 2.590964 2.510677 2.404730 2.913499 2.700874 2.590276 2.968136 2.812854 3.078450 3.054918 2.875906 2.962393 2.821189 2.976785 3.020019 2.522351 2.815465 3.224347 2.987798 2.696962 3.085024 2.699589 2.792290 3.365282 3.161675 3.018497 2.931034 2.968601 3.071222 4.599513 5.201540 16.518387 16.575189 16.515065 34.881925 57.412353 57.408729 57.402426 57.412762 57.406410 57.404347 57.409124 57.394707 57.401142 57.391735 57.394522 57.392973 57.388028 105.852741 105.841171 561.968654 1.105942953148D+03 PT797.200S 2018-03-30T15:03:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H 0.002874 -0.447950 -0.227904 -0.212630 -0.523282 0.166466 -0.553205 0.351495 0.626922 0.122481 -0.443496 -0.396619 -0.399454 -0.351864 -0.223004 0.093733 0.255621 0.255664 0.240149 0.240148 0.254321 0.259993 0.277543 0.248318 0.383683 0.00000 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97471 1.00997 1.08898 0.92403 1.79764 1.78743 1.80245 0.22766 0.22849 0.22784 0.85871 0.72823 0.91396 0.85863 0.67553 0.97778 1.13236 0.85938 0.95269 0.89315 1.02907 1.14446 1.27076 0.25355 0.38344 0.52135 1.13253 0.85916 0.97393 0.86342 1.24317 1.10566 1.02579 0.38536 0.27905 0.38647 1.17431 0.81361 0.75221 0.49728 0.92377 0.92242 0.78524 0.08069 -0.01599 0.23299 1.17426 0.81417 0.72410 0.65026 0.89353 0.83962 0.94137 0.11258 0.10633 0.25956 1.17443 0.81360 0.76088 0.43241 0.92482 0.91927 0.72116 -0.00082 -0.08820 0.17976 1.17426 0.81418 0.72048 0.66626 0.84107 0.90033 0.93290 0.10878 0.15236 0.23927 1.17441 0.81377 0.76079 0.38991 0.93294 0.89899 0.74601 -0.09395 -0.14455 0.20039 1.17433 0.81379 0.75746 0.40084 0.90821 0.92722 0.78098 -0.31580 -0.26699 0.19332 1.17428 0.81389 0.74578 0.49127 0.88078 0.92669 0.82311 -0.03847 -0.19163 0.23772 1.17435 0.81408 0.74721 0.57282 0.92611 0.91909 0.77775 0.06908 0.18290 0.24566 1.17436 0.81402 0.74908 0.55866 0.91825 0.93488 0.76577 0.11829 0.13104 0.24605 1.17447 0.81383 0.73922 0.73800 0.89232 0.80121 0.84293 0.02722 0.06155 0.26378 1.17440 0.81398 0.75311 0.57153 0.93925 0.92745 0.73517 0.05942 0.15118 0.23111 1.17440 0.81407 0.75530 0.51395 0.94889 0.89772 0.76002 0.16503 -0.03667 0.23210 1.17464 0.81376 0.80325 0.25815 0.91349 0.79934 0.72726 0.15017 0.08979 0.18338 0.50755 0.23443 0.50755 0.23437 0.50997 0.24919 0.50998 0.24916 0.51456 0.23587 0.51155 0.22641 0.51136 0.21431 0.51138 0.23803 0.47257 0.14350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.049898 -0.440222 -0.254562 -0.166517 -0.515773 0.162668 -0.549894 0.321293 0.626643 0.136562 -0.429030 -0.410385 -0.354530 -0.356593 -0.224814 0.086781 0.258025 0.258084 0.240840 0.240861 0.249572 0.262038 0.274337 0.250590 0.383924 0.00000 -7.83623621e-02 -6.58750266e-01 -6.46637253e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1992 -1.6744 -0.0164 1.6863 -95.0321 -92.0353 -100.8901 12.4178 0.0572 -0.0287 0.9537 3.9506 -4.9043 12.4178 0.0572 -0.0287 93.2980 -58.6301 6.4177 21.0145 0.6392 2.2063 31.3345 -19.6167 2.0407 -0.7220 -3227.3953 -1637.2815 -120.2013 457.0644 20.6569 175.4364 -8.4872 24.4137 -9.0917 -908.7025 -644.7053 -311.6282 -7.9872 8.7986 44.3850 0 -1110.4051855 6.047E-9 2.959E-4 0.7090538,2.9371398,-3.6461936,9.232361,0.0425,-0.0213301 C01 [X(C13H9Cl1O2)] -0.0783624 -0.6587503 -0.0064664 @ -0.000082848 0.000189139 0.000002195 0.000251063 -0.000711675 -0.000064631 -0.000264174 0.000926651 -0.000057597 -0.000165769 0.000051877 0.000012054 -0.000226440 0.000359503 -0.000014038 0.000596471 0.000178353 -0.000011728 -0.000052762 0.000134010 0.000019781 -0.000535507 -0.000171491 0.000004202 -0.000231715 0.000678891 0.000009435 0.000089104 -0.000582999 -0.000062837 0.000371411 -0.000342177 -0.000009838 0.000591061 -0.000056452 -0.000005987 0.000220780 -0.001154477 -0.000017504 -0.000535959 0.000187514 0.000000132 -0.000340990 0.000669700 0.000010911 0.000042010 -0.000412179 0.000183562 0.000027197 -0.000038670 0.000006338 0.000024024 -0.000031507 0.000003465 -0.000014318 -0.000013356 -0.000027303 -0.000013446 -0.000008857 0.000020822 0.000135538 -0.000002458 0.000000324 -0.000059791 -0.000055898 0.000000992 -0.000060290 -0.000065544 -0.000000858 0.000118938 0.000008919 0.000000184 0.000116414 0.000263183 -0.000002075 223.59089999999992 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000283101 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17692.inp" -scrdir="/scratch/" chk=000283101-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 000283101 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001128 0.000293 0.005557 0.001760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.759765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.9603402975 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.417017 0.000000 7.966292 2.323446 0.000000 4.113055 4.834600 4.352995 0.000000 6.513426 4.571905 2.971163 2.400579 0.000000 5.331735 3.711403 2.933939 1.423414 1.523377 0.000000 6.163744 6.010354 4.545249 2.401799 1.574353 2.457656 0.000000 4.664488 6.051539 5.135488 1.425911 2.459229 2.363050 1.525338 0.000000 2.817438 5.070328 5.215991 1.431916 3.780171 2.515760 3.786190 2.527914 0.000000 5.552748 2.404277 2.443784 2.432814 2.681756 1.406993 3.852730 3.669259 2.886904 0.000000 4.139193 7.255366 6.510190 2.427444 3.844861 3.659977 2.675816 1.397323 2.903741 4.851095 0.000000 3.248563 4.169054 4.927237 2.443853 4.368964 2.869651 4.814874 3.791058 1.435821 2.490047 4.333195 0.000000 1.826660 6.491626 6.585260 2.410283 4.779916 3.756489 4.338270 2.838564 1.430016 4.307714 2.470945 2.579682 0.000000 4.645238 2.773244 3.728220 2.780895 3.938055 2.453534 4.823108 4.201419 2.451968 1.444659 5.092836 1.396680 3.815304 0.000000 2.784317 7.430015 7.125674 2.774675 4.811857 4.192109 3.926386 2.440002 2.476172 5.093453 1.434796 3.839094 1.400523 4.919988 0.000000 6.998206 1.407653 1.259490 3.794852 3.179411 2.500545 4.657032 4.861555 4.365935 1.479102 6.149985 3.838462 5.786186 2.547492 6.527128 0.000000 7.203821 4.574278 2.759220 3.164203 1.104701 2.177871 2.242235 3.235303 4.474596 3.039018 4.574074 4.939630 5.505300 4.362446 5.551581 3.204719 0.000000 7.203526 4.574472 2.758758 3.164034 1.104688 2.177854 2.242219 3.235069 4.474411 3.039174 4.573769 4.939572 5.505012 4.362539 5.551265 3.205053 1.755443 0.000000 6.719437 6.640577 5.060012 3.163261 2.228572 3.223232 1.105879 2.185956 4.481699 4.569120 3.048479 5.535101 4.916425 5.553178 4.361848 5.281076 2.977201 2.398076 0.000000 6.719193 6.640448 5.060464 3.163056 2.228727 3.223107 1.105872 2.185845 4.481433 4.568901 3.048389 5.534775 4.916202 5.552858 4.361675 5.280917 2.398314 2.977505 1.773509 0.000000 4.970248 8.218243 7.277492 3.439436 4.436377 4.546728 3.014541 2.184607 3.997976 5.821281 1.094994 5.428175 3.448857 6.160961 2.186975 7.046077 5.102703 5.102420 3.143137 3.143100 0.000000 2.857914 4.792886 5.873635 3.442788 5.461349 3.963575 5.840960 4.704915 2.193736 3.479189 5.028305 1.094014 2.869438 2.167033 4.256420 4.713795 6.018731 6.018690 6.539689 6.539311 6.107629 0.000000 5.280569 2.371248 3.991723 3.874069 4.840989 3.428039 5.854722 5.293151 3.446532 2.177697 6.173282 2.162672 4.729780 1.093456 5.921468 2.732444 5.160772 5.160935 6.568787 6.568443 7.246923 2.499025 0.000000 2.884372 8.482761 8.220065 3.869246 5.854994 5.286330 4.847964 3.429159 3.457209 6.169195 2.192097 4.731348 2.157679 5.907306 1.094600 7.612327 6.580256 6.579941 5.184267 5.184080 2.505932 4.975765 6.866602 0.000000 8.409115 0.994631 2.372787 5.675000 5.076332 4.447371 6.594763 6.810283 6.019668 3.252512 8.070968 5.160630 7.446743 3.764088 8.335583 1.961294 4.949451 4.949410 7.174373 7.174483 8.992890 5.782153 3.334965 9.401326 0.000000 C13H9ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:7,11,5,14,12,15,8,6,10,9,13,4,16,1,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25ClOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s9;s1s9;s10s12;s11s13;s2s3s10;s5;s5;s7;s7;s11;s12;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8268200 0.3332837 0.2382381 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= 7021 NPrTT= 35873 LenC2= 6392 LenP2D= 21644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.64D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1110.13124687098 -1110.09613878351 0.035108087461 -1110.28324462696 -0.187105843449 -1110.24149144770 0.041753179259 -1110.39074529273 -0.149253845024 -1110.40342653725 -0.012681244523 -1110.40464143643 -0.001214899175 -1110.40499180682 -0.000350370394 -1110.40501288932 -0.000021082501 -1110.40501539133 -0.000002502009 -1110.40516809286 -0.000152701528 -1110.40516816066 -0.000000067803 -1110.40516825512 -0.000000094455 -1110.40516848898 -0.000000233862 -1110.40516850015 -0.000000011172 -1110.40516850134 -0.000000001190 -1110.40516850153 -0.000000000192 -1110.40516850155 -0.000000000017 -1110.40516850154 0.000000000006 -1110.40516850 19 1.105943054159e+03 -4.824955487941e+03 1.500646924983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509237. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 6.55D+02 1.64D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.44D+02 3.05D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.40D+00 1.31D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.45D-03 4.20D-03. 62 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 2.87D-07 5.22D-05. 14 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 2.60D-11 6.07D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 4.99D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.800 -8.467 187.219 -0.001 -0.005 65.756 472.073 -22.008 416.375 -0.007 -0.034 103.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.300S 2018-03-30T15:09:44.000+02:00 -100.70787 -18.81137 -18.76599 -10.03952 -9.97364 -9.94031 -9.93877 -9.93522 -9.93127 -9.93088 -9.92509 -9.92391 -9.92201 -9.91925 -9.91760 -9.91390 -9.18685 -7.01252 -6.99890 -6.99862 -1.01549 -0.93426 -0.83353 -0.79675 -0.76615 -0.74183 -0.70649 -0.67500 -0.65727 -0.62724 -0.58596 -0.56477 -0.54740 -0.52736 -0.48772 -0.46653 -0.44837 -0.42946 -0.42869 -0.41648 -0.39948 -0.39842 -0.39703 -0.38052 -0.37400 -0.36541 -0.34589 -0.34125 -0.33158 -0.32872 -0.32004 -0.31141 -0.31134 -0.28683 -0.27668 -0.27338 -0.25223 -0.24119 -0.23471 -0.20132 -0.09917 -0.07401 -0.02959 -0.01880 -0.01507 0.03809 0.05251 0.08241 0.09278 0.10103 0.11305 0.11562 0.12469 0.14409 0.14560 0.16063 0.16233 0.16713 0.17667 0.18834 0.19631 0.20730 0.21735 0.22895 0.24275 0.24788 0.25190 0.25655 0.27024 0.27779 0.28115 0.28486 0.30408 0.30583 0.30986 0.31902 0.32962 0.33321 0.33808 0.35073 0.35882 0.36294 0.36615 0.37140 0.38330 0.38614 0.40130 0.41219 0.41703 0.43550 0.44094 0.45716 0.45959 0.46097 0.46338 0.46922 0.49886 0.50586 0.52519 0.53980 0.54939 0.56176 0.57350 0.59088 0.60372 0.61665 0.63505 0.65126 0.65472 0.65638 0.67233 0.69844 0.71079 0.74286 0.74834 0.79418 0.79509 0.81085 0.83143 0.85198 0.85899 0.92776 0.93202 0.94557 0.94985 0.96004 0.97683 0.99485 1.01043 1.04947 1.05355 1.09575 1.12344 1.14258 1.15605 1.16636 1.17382 1.20007 1.21723 1.24440 1.27776 1.38908 1.43261 1.51280 1.62502 1.72720 5.87489 5.90984 5.92628 8.84157 22.23450 22.47338 22.51179 22.55894 22.58051 22.60422 22.61216 22.66480 22.68073 22.69138 22.74225 22.76993 22.81648 41.46430 41.54702 217.74866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.049851 -0.440258 -0.254606 -0.166061 -0.515890 0.162646 -0.549898 0.320834 0.626754 0.136603 -0.428996 -0.410363 -0.354541 -0.356712 -0.224869 0.086834 0.258043 0.258106 0.240868 0.240888 0.249571 0.262017 0.274361 0.250602 0.383918 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 Cl O O C C C C C C C C C C C C C -0.049851 -0.056341 -0.254606 -0.166061 0.000259 0.162646 -0.068142 0.320834 0.626754 0.136603 -0.179425 -0.148346 -0.354541 -0.082351 0.025734 0.086834 0.00000 2.49490273e-02 6.63080846e-01 4.32220322e-04 2.33800423e+02 -8.46696127e+00 1.87218987e+02 -5.30906526e-04 -5.23705761e-03 6.57559665e+01 -6.8798 0.0019 0.0021 0.0025 6.2239 7.2189 62.6944 69.7075 105.5569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6774 69.7072 105.5540 115.2755 138.4594 198.3457 213.4815 249.0446 307.8183 325.9303 335.7028 388.3501 459.9487 476.8121 488.7585 523.0629 541.5929 576.9998 589.8031 598.3662 637.7884 640.3264 663.2087 712.2214 731.7775 748.8249 825.2914 843.7700 844.8122 856.1662 889.9441 942.6746 959.6645 994.1714 1002.0301 1012.5433 1040.2110 1093.3157 1121.5027 1143.8864 1165.0183 1187.1409 1194.8135 1210.4349 1222.5683 1251.9159 1288.7332 1320.4558 1344.1810 1371.7874 1399.4629 1432.0489 1456.2122 1464.0176 1470.9656 1493.5723 1585.0519 1598.8891 1619.1043 1629.9133 2998.7966 3018.4629 3042.9408 3066.3558 3141.4636 3156.1058 3165.7664 3179.8080 3530.4643 8.5755 6.3287 5.1521 1.8808 9.8681 9.4388 3.7940 4.3091 4.1703 8.1783 9.3945 8.0961 3.3848 3.4924 4.3065 6.6013 6.4189 1.6853 2.4040 4.9981 2.5402 5.9909 5.7324 6.1798 3.4100 2.0958 1.6973 1.8293 5.5009 1.6678 7.2639 1.3828 3.1542 1.3348 2.0222 4.1347 3.8841 2.1352 2.3674 1.1810 1.9358 1.4369 1.0986 1.7424 1.3347 2.1624 1.8865 2.8785 3.0112 3.4666 2.9294 1.3347 1.2921 2.8799 3.5905 4.3358 9.2117 7.4645 8.0414 8.5803 1.0603 1.0629 1.1022 1.1005 1.0896 1.0883 1.0951 1.0960 1.0641 0.0198 0.0181 0.0338 0.0147 0.1115 0.2188 0.1019 0.1575 0.2328 0.5119 0.6238 0.7194 0.4219 0.4678 0.6061 1.0641 1.1093 0.3306 0.4927 1.0544 0.6088 1.4472 1.4855 1.8470 1.0759 0.6924 0.6811 0.7673 2.3132 0.7203 3.3896 0.7240 1.7115 0.7773 1.1963 2.4976 2.4762 1.5037 1.7544 0.9105 1.5480 1.1931 0.9240 1.5041 1.1753 1.9968 1.8460 2.9571 3.2055 3.8435 3.3802 1.6127 1.6143 3.6369 4.5773 5.6987 13.6357 11.2431 12.4203 13.4301 5.6178 5.7055 6.0131 6.0965 6.3358 6.3873 6.4665 6.5294 7.8146 1.6195 0.1851 0.0865 0.0003 1.4773 0.3537 8.7572 3.4430 0.0807 6.3821 3.5880 2.7797 0.0785 14.9105 3.5551 11.0324 32.6951 68.4330 14.5953 15.6559 50.8007 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