Gaussian 09 GINC-KIMIK2022 CBGUSER 000192095 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27516.inp" -scrdir="/scratch/" chk=000192095.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 000192095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 5 21 12 22 13 23 13 6 7 14 8 9 13 15 16 10 17 11 18 12 19 12 20 1.4348 0.9921 1.3732 0.9884 1.3728 0.9968 1.2116 1.5091 1.5476 1.1154 1.4005 1.4071 1.4916 1.1168 1.1117 1.3968 1.0902 1.3905 1.0953 1.4025 1.0844 1.4062 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 12 13 1 1 1 6 6 7 5 5 8 5 5 5 13 13 15 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 3 4 1 2 3 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 21 22 23 6 7 14 7 14 14 8 9 9 13 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 4 7 7 109.9185 112.2731 112.8035 106.4337 109.3523 108.0733 110.5251 111.7243 110.5918 119.7299 120.1061 120.1633 111.6795 109.0614 110.943 109.1254 111.2654 104.4848 120.4744 120.3099 119.2156 120.4863 119.0601 120.4498 118.2315 120.5802 121.1875 118.2764 121.9466 119.7763 122.4804 115.1546 122.365 119.953 110.583 129.4632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 23 23 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 5 5 15 15 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 14 10 11 4 7 8 9 8 9 8 9 13 15 16 13 15 16 13 15 16 10 17 10 17 11 18 11 18 3 4 3 4 3 4 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 10 177.6103 -62.9809 57.4655 0.7863 -179.2776 -1.0985 178.6157 -158.0684 21.6173 83.2896 -97.0246 -40.313 139.3727 66.828 -53.8616 -168.4183 -176.3215 62.9888 -51.5679 -52.0673 -172.7569 72.6864 -179.6276 0.4355 0.6868 -179.2501 179.8088 -0.9008 -0.5069 178.7835 153.8678 -26.4528 -85.4798 94.1996 29.2941 -151.0265 -0.4326 179.8845 179.505 -0.1779 0.0819 179.7926 -179.1986 0.5121 179.9348 0.0032 -0.3844 179.6841 -179.7652 0.171 0.5176 -179.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4444 LenP2D= 15408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.62D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00498 0.00747 0.01505 0.01592 0.02019 0.02038 0.02046 0.02059 0.02075 0.02086 0.02104 0.02110 0.02117 0.02148 0.03938 0.04520 0.05177 0.05977 0.06211 0.08114 0.09466 0.12886 0.15094 0.15945 0.15990 0.16000 0.16024 0.16732 0.17809 0.18895 0.20194 0.22078 0.22983 0.23970 0.24482 0.24812 0.25061 0.26176 0.27119 0.31617 0.32040 0.32207 0.32423 0.33091 0.34305 0.34809 0.35119 0.35707 0.40919 0.41192 0.41693 0.44336 0.44899 0.45270 0.46234 0.47076 0.47537 0.48335 0.49505 0.49953 0.52988 0.87122 RFO step: Lambda=-6.45894674D-08. 1 2 0.00086450 0.00000062 0.00000050 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.76319 1.88432 2.65996 1.86944 2.63132 1.88371 2.37863 2.87857 2.94720 2.10361 2.67395 2.67759 2.86073 2.09376 2.08539 2.66813 2.07434 2.66258 2.06616 2.67600 2.07496 2.67126 2.06749 1.86727 1.93417 1.91443 1.89402 1.92653 1.92221 1.92787 1.90872 1.88458 2.09836 2.10981 2.07467 1.95787 1.89311 1.94752 1.88853 1.90910 1.86434 2.11110 2.09592 2.07610 2.10869 2.06877 2.10546 2.08353 2.09663 2.10299 2.08853 2.11973 2.07491 2.14330 2.04006 2.09981 2.12098 1.96215 2.20004 -3.12292 -1.00796 1.07141 0.00065 -3.13397 -0.02970 3.10835 -2.83003 0.34005 1.33902 -1.77408 -0.73275 2.43733 1.04961 -1.03537 -3.08436 -3.13888 1.05932 -0.98967 -1.05247 -3.13745 1.09675 -3.10553 0.04902 0.00815 -3.12048 3.10693 -0.05930 -0.00656 3.11040 2.75782 -0.38751 -1.43770 1.70015 0.58713 -2.55820 -0.00194 -3.13502 3.12684 -0.00624 -0.00122 3.13352 -3.11766 0.01708 -3.14040 -0.00601 -0.00735 3.12704 -3.14080 0.00758 0.00747 -3.12734 0.00005 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00009 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00006 0.00002 0.00021 0.00002 -0.00015 -0.00007 -0.00023 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00012 -0.00013 -0.00005 -0.00035 -0.00009 0.00019 0.00020 0.00012 -0.00005 0.00007 -0.00001 -0.00028 0.00003 0.00022 0.00006 -0.00009 0.00009 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00026 0.00024 -0.00161 -0.00163 -0.00177 0.00004 0.00000 0.00016 0.00001 -0.00136 -0.00169 -0.00101 -0.00133 -0.00138 -0.00171 0.00066 0.00074 0.00049 0.00048 0.00057 0.00031 0.00091 0.00099 0.00074 -0.00030 -0.00037 0.00002 -0.00004 0.00031 0.00045 -0.00001 0.00012 0.00178 0.00162 0.00168 0.00152 0.00177 0.00161 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00004 -0.00013 -0.00010 -0.00001 0.00004 0.00000 0.00004 0.00002 -0.00003 -0.00001 -0.00005 0.00015 0.00002 0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00007 -0.00005 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00020 -0.00003 -0.00008 0.00005 -0.00009 -0.00018 0.00009 0.00009 0.00004 0.00000 0.00002 -0.00002 0.00006 -0.00005 -0.00007 0.00010 -0.00009 0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00008 -0.00004 -0.00002 0.00006 -0.00010 0.00001 0.00009 -0.00009 0.00000 -0.00012 0.00017 0.00018 -0.00005 0.00009 0.00008 0.00020 0.00010 0.00022 -0.00006 0.00006 -0.00019 -0.00032 -0.00030 -0.00013 -0.00026 -0.00025 0.00006 -0.00008 -0.00006 0.00010 0.00011 -0.00002 -0.00001 -0.00013 -0.00012 -0.00001 0.00000 0.00009 0.00025 0.00014 0.00029 0.00020 0.00035 0.00004 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00027 -0.00004 0.00000 0.00002 0.00023 0.00003 -0.00017 -0.00009 -0.00017 -0.00006 0.00000 -0.00003 -0.00006 -0.00006 0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00006 -0.00004 -0.00004 -0.00020 0.00008 -0.00021 -0.00001 -0.00044 -0.00027 0.00027 0.00029 0.00016 -0.00006 0.00010 -0.00004 -0.00022 -0.00002 0.00015 0.00016 -0.00018 0.00013 0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00003 -0.00004 0.00007 -0.00005 0.00000 0.00005 -0.00008 -0.00025 0.00034 -0.00170 -0.00163 -0.00188 0.00021 0.00018 0.00010 0.00010 -0.00128 -0.00149 -0.00091 -0.00111 -0.00144 -0.00165 0.00047 0.00042 0.00018 0.00036 0.00031 0.00007 0.00096 0.00091 0.00067 -0.00020 -0.00025 0.00000 -0.00005 0.00018 0.00033 -0.00002 0.00013 0.00187 0.00186 0.00182 0.00181 0.00196 0.00196 0.00000 -0.00002 0.00006 0.00004 0.00004 0.00004 -0.00012 -0.00012 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 2.76346 1.88429 2.65995 1.86946 2.63155 1.88374 2.37846 2.87849 2.94704 2.10355 2.67395 2.67756 2.86067 2.09369 2.08542 2.66812 2.07432 2.66259 2.06614 2.67596 2.07490 2.67122 2.06745 1.86707 1.93426 1.91422 1.89401 1.92609 1.92194 1.92814 1.90900 1.88474 2.09830 2.10991 2.07463 1.95765 1.89309 1.94767 1.88868 1.90892 1.86447 2.11113 2.09592 2.07607 2.10872 2.06876 2.10545 2.08349 2.09663 2.10303 2.08850 2.11969 2.07498 2.14325 2.04006 2.09985 2.12090 1.96190 2.20038 -3.12461 -1.00959 1.06952 0.00086 -3.13379 -0.02960 3.10845 -2.83131 0.33856 1.33812 -1.77520 -0.73419 2.43568 1.05008 -1.03495 -3.08418 -3.13852 1.05963 -0.98960 -1.05150 -3.13654 1.09742 -3.10573 0.04877 0.00815 -3.12054 3.10711 -0.05897 -0.00658 3.11053 2.75969 -0.38565 -1.43589 1.70196 0.58909 -2.55624 -0.00194 -3.13503 3.12690 -0.00620 -0.00119 3.13355 -3.11778 0.01696 -3.14042 -0.00600 -0.00735 3.12707 -3.14080 0.00755 0.00746 -3.12737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000018 0.004929 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.915451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 5 21 12 22 13 23 13 6 7 14 8 9 13 15 16 10 17 11 18 12 19 12 20 1.4622 0.9971 1.4076 0.9893 1.3924 0.9968 1.2587 1.5233 1.5596 1.1132 1.415 1.4169 1.5138 1.108 1.1035 1.4119 1.0977 1.409 1.0934 1.4161 1.098 1.4136 1.0941 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 12 13 1 1 1 6 6 7 5 5 8 5 5 5 13 13 15 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 3 4 1 2 3 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 21 22 23 6 7 14 7 14 14 8 9 9 13 15 16 15 16 16 10 17 17 11 18 18 12 19 19 12 20 20 10 11 11 4 7 7 106.9867 110.82 109.6887 108.5194 110.3822 110.1347 110.4588 109.3614 107.9785 120.2271 120.8832 118.87 112.1779 108.4673 111.5845 108.2047 109.3832 106.8186 120.9569 120.0874 118.9517 120.8192 118.5319 120.6337 119.3775 120.1282 120.4925 119.6639 121.4513 118.8837 122.8019 116.8868 120.31 121.5232 112.4232 126.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 21 22 22 23 23 1 1 7 7 14 14 1 1 1 6 6 6 14 14 14 5 5 9 9 5 5 8 8 5 5 15 15 16 16 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 14 10 11 4 7 8 9 8 9 8 9 13 15 16 13 15 16 13 15 16 10 17 10 17 11 18 11 18 3 4 3 4 3 4 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 -178.9299 -57.7519 61.3871 0.0373 -179.5635 -1.7016 178.0951 -162.1487 19.4833 76.7204 -101.6475 -41.9834 139.6487 60.1382 -59.3225 -176.7209 -179.8445 60.6948 -56.7037 -60.3019 -179.7626 62.8389 -177.9338 2.8088 0.4668 -178.7906 178.0141 -3.3975 -0.3756 178.2128 158.0114 -22.2029 -82.3743 97.4113 33.6401 -146.5743 -0.111 -179.6234 179.1546 -0.3577 -0.0701 179.5373 -178.6288 0.9786 -179.9317 -0.3442 -0.4212 179.1663 -179.9546 0.4341 0.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196628 0.000000 4.321203 8.560689 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13228 0.85953 0.93818 0.91870 1.09809 1.30448 1.05973 0.33237 0.50772 0.32808 1.13226 0.85948 0.94625 0.88877 1.04383 1.23413 1.19633 0.27652 0.44800 0.40119 1.13232 0.85941 0.95281 0.87473 1.04132 1.25647 1.16583 0.24590 0.50401 0.37557 1.13244 0.85925 0.97195 0.83316 1.23979 1.03466 1.14088 0.37034 0.35618 0.29069 1.17440 0.81403 0.74054 0.61639 0.91077 0.91486 0.73908 0.10773 0.18040 0.01753 1.17431 0.81395 0.75237 0.39368 0.89004 0.86051 0.86936 -0.16409 -0.02695 -0.00904 1.17423 0.81412 0.72962 0.63510 0.84591 0.91998 0.93434 0.08474 0.19083 0.20602 1.17435 0.81403 0.75072 0.53240 0.91726 0.85543 0.85847 0.11117 0.20596 0.18239 1.17437 0.81401 0.75306 0.54789 0.92135 0.83891 0.86212 0.03614 0.19133 0.20355 1.17428 0.81413 0.74367 0.51970 0.92103 0.86406 0.87321 0.12710 0.17965 0.20213 1.17431 0.81409 0.74903 0.53244 0.92868 0.86053 0.85584 0.08002 0.19888 0.16624 1.17444 0.81402 0.77968 0.29407 0.76587 0.88595 0.89380 -0.00613 0.05572 0.04234 1.17462 0.81393 0.81459 0.20062 0.92800 0.72806 0.80310 0.11191 0.15623 0.06832 0.51401 0.26254 0.49681 0.22723 0.50271 0.22875 0.51950 0.24598 0.50991 0.20572 0.51888 0.25474 0.51364 0.23028 0.47583 0.15257 0.48484 0.16269 0.47038 0.15149 -0.9005 1.1037 -3.3597 3.6492 -64.3847 -73.8525 -77.0749 5.6836 -1.7175 -5.2563 7.3860 -2.0818 -5.3042 5.6836 -1.7175 -5.2563 -32.9784 3.8664 -7.5441 -2.2287 20.9783 -68.5641 14.3026 3.7390 -1.2712 -9.0459 -2852.4827 -242.9787 -487.8628 186.4537 20.9948 7.6796 28.7572 -43.0304 24.5849 -609.8927 -573.1866 -111.8754 -39.3947 -0.8246 -1.2936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.378642 0.000000 4.352089 8.729784 0.000000 2.817792 8.608042 2.314304 0.000000 1.462218 5.763493 3.758486 2.912835 0.000000 2.423506 4.240813 4.921567 4.406879 1.523275 0.000000 2.481711 6.449666 2.416333 2.473657 1.559592 2.532480 0.000000 3.732898 3.750870 5.417425 5.309598 2.548092 1.414991 3.246810 0.000000 2.755611 3.701027 5.886286 5.210126 2.558077 1.416919 3.485290 2.438424 0.000000 4.866085 2.479156 6.681149 6.668740 3.852358 2.459888 4.504625 1.411912 2.825568 0.000000 4.155111 2.403980 7.066903 6.586233 3.855542 2.457337 4.677974 2.822132 1.408974 2.454366 0.000000 5.028602 1.407589 7.408085 7.211508 4.357327 2.834521 5.090558 2.441392 2.440248 1.416076 1.413572 0.000000 2.983564 7.943525 1.392433 1.258719 2.550780 3.885549 1.513835 4.620284 4.802462 5.946684 6.087546 6.569930 0.000000 2.120819 6.242468 3.914908 2.987410 1.113183 2.164225 2.177897 2.733705 3.374996 4.110379 4.561431 4.851372 2.781968 0.000000 2.714555 6.286626 2.849986 3.030470 2.180514 2.764282 1.107969 3.626705 3.304439 4.675021 4.425855 5.001033 2.137124 3.087424 0.000000 3.444545 6.295782 2.514628 3.279721 2.217296 2.778826 1.103541 2.989145 3.901385 4.186687 4.882094 4.994149 2.149042 2.552313 1.775655 0.000000 4.124996 4.640861 5.082617 5.170805 2.757148 2.182764 3.248363 1.097694 3.437678 2.167695 3.919684 3.431369 4.437570 2.574542 3.885363 2.748441 0.000000 2.356253 4.581627 5.917690 4.959112 2.743851 2.164039 3.639372 3.422618 1.093366 3.918604 2.179587 3.436597 4.744623 3.659768 3.316415 4.311683 4.333115 0.000000 5.848946 2.746039 7.268984 7.449043 4.727826 3.452539 5.269581 2.180703 3.923550 1.098022 3.451311 2.188355 6.666725 4.827204 5.517025 4.769010 2.494443 5.016487 0.000000 4.795905 2.595710 7.902957 7.335049 4.744887 3.456048 5.543149 3.915981 2.188796 3.436906 1.094066 2.165463 6.903430 5.510057 5.152419 5.833183 5.013410 2.537013 4.343595 0.000000 0.997140 7.349392 3.940695 2.031134 1.996072 3.279615 2.614146 4.493139 3.737933 5.722093 5.142829 5.984281 2.560801 2.369121 2.958912 3.640353 4.706614 3.296001 6.656637 5.775890 0.000000 6.991534 0.989267 9.038333 9.066204 6.217297 4.713679 6.846013 3.939909 4.423021 2.540271 3.244797 1.987416 8.338983 6.578363 6.776390 6.545978 4.657307 5.385437 2.384639 3.567520 7.934673 0.000000 4.891647 9.679835 0.996814 2.390352 4.488535 5.768570 3.283398 6.318876 6.711571 7.617667 7.946223 8.341292 1.966664 4.548745 3.701561 3.480292 5.951099 6.650512 8.208925 8.758774 4.304997 10.002337 0.000000 2.1908825 0.3340788 0.3081793 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4426 LenP2D= 15298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.05D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.769542622431 -648.783802360194 -0.014259737763 -648.985081487522 -0.201279127328 -648.888230424792 0.096851062730 -649.042568992391 -0.154338567599 -649.051793819329 -0.009224826937 -649.052121745303 -0.000327925974 -649.052202242531 -0.000080497228 -649.052207419036 -0.000005176505 -649.052140570637 0.000066848399 -649.052140652173 -0.000000081536 -649.052140759687 -0.000000107514 -649.052140829505 -0.000000069818 -649.052140843240 -0.000000013735 -649.052140844361 -0.000000001121 -649.052140844417 -0.000000000056 -649.052140844414 0.000000000003 -649.052140844 17 6.466640984475e+02 -3.042847070339e+03 9.856275117916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54291232e-01 4.34232842e-01 -1.32181551e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006432527 -0.007057804 0.023292575 0.027881196 -0.003337034 -0.005023522 -0.008350922 -0.005931899 -0.027383082 -0.024479397 0.021057351 0.063761132 -0.002527459 0.000702431 -0.001147288 -0.006903628 0.006424706 0.001270692 0.015384320 -0.003034883 -0.008406156 -0.003989881 0.003037444 -0.003595204 -0.008638561 -0.006739272 0.007258201 -0.000529813 -0.001068390 0.000914978 0.001292602 0.000530170 -0.001343328 -0.001775034 -0.002642756 0.002668407 0.016382285 -0.016099982 -0.045911673 0.002614518 -0.001491701 -0.007340306 -0.000851989 0.005726739 0.002556182 -0.005336553 0.001208409 0.004079831 -0.002874432 0.003378759 -0.001839651 0.000079638 0.002192774 -0.000858463 0.004993119 0.004334651 -0.005815705 0.002983126 -0.001897901 0.001060787 -0.001377432 0.000453748 -0.001853445 0.000004877 -0.000077740 0.000036453 0.002451947 0.000332180 0.003618589 0.063761132 0.012620046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.061947625901 -649.061993780136 -0.000046154235 -649.061993642963 0.000000137173 -649.061994075694 -0.000000432731 -649.061994200037 -0.000000124343 -649.061994224567 -0.000000024530 -649.061994225756 -0.000000001189 -649.061994225869 -0.000000000113 -649.061994225873 -0.000000000004 -649.061994225871 0.000000000002 -649.061994226 10 6.460498571798e+02 -3.023540483993e+03 9.762896186922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832250 -18.792793 -18.790715 -18.751907 -10.060906 -9.968321 -9.967440 -9.929961 -9.912755 -9.912082 -9.911018 -9.902308 -9.901953 -1.039851 -0.969886 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1.036347 1.054172 1.071537 1.106153 1.153679 1.162604 1.207827 1.268223 1.342303 1.355751 1.463316 1.534145 1.666770 1.706522 1.731555 22.279020 22.377485 22.517312 22.573065 22.586382 22.630248 22.651633 22.704894 22.778847 41.427761 41.500891 41.517350 41.537283 29.115927 29.116987 29.117283 29.118065 15.958072 15.957487 15.959990 15.954690 15.954943 15.954954 15.954526 15.954513 15.954894 2.509238 2.582132 2.814521 2.532174 1.556788 1.612184 1.705672 1.619838 1.823051 1.732495 1.587334 1.643707 1.404726 1.514705 1.528480 2.047119 1.628353 1.604071 1.482120 1.416398 1.466705 1.248157 1.822876 1.686369 1.480549 1.847177 1.730689 1.999928 2.276674 1.606253 1.952159 2.442003 1.187787 2.180273 1.679892 2.267638 1.390902 1.656104 1.575686 1.469604 1.851037 1.474171 1.575941 1.508637 1.323735 1.948144 1.750695 1.452559 1.471612 2.019620 1.561860 1.519677 1.589879 1.685562 1.763555 1.137476 1.356426 1.476269 1.617828 1.453801 1.585863 1.703824 1.354348 1.728647 1.666983 1.749978 1.595268 1.893945 1.748024 1.808090 1.824906 2.237924 1.903806 1.653730 2.046312 1.721608 1.906173 2.082283 2.984394 2.110455 1.933760 1.846297 2.001596 2.223951 2.342151 2.591425 3.025301 2.864886 2.642342 2.180092 2.116834 2.622293 2.592339 2.547718 2.769468 2.482230 2.350113 2.618487 2.736406 2.878692 3.050460 3.064335 2.881382 2.779908 2.893635 2.977068 2.702173 2.870862 3.015536 2.894771 2.781276 3.054181 2.694821 2.655126 2.655890 2.721014 2.741659 2.761514 2.876975 2.944802 4.833337 5.145213 5.026138 4.976977 57.409103 57.403385 57.409380 57.407894 57.406418 57.385013 57.387585 57.396950 57.383046 105.855212 105.844208 105.845903 105.847075 6.460498571798D+02 PT1173.400S 2017-10-19T10:35:43.000+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 O O O O C C C C C C C C C H H H H H H H H H H -0.479156 -0.426764 -0.408371 -0.229344 -0.215737 0.445854 -0.534891 -0.402179 -0.342737 -0.418961 -0.360061 0.300244 0.200623 0.223450 0.275958 0.268538 0.234516 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0.91437 0.95463 0.95870 0.98454 1.00868 1.03332 1.03635 1.05417 1.07154 1.10615 1.15368 1.16260 1.20783 1.26822 1.34230 1.35575 1.46332 1.53415 1.66677 1.70652 1.73156 22.27902 22.37749 22.51731 22.57306 22.58638 22.63025 22.65163 22.70489 22.77885 41.42776 41.50089 41.51735 41.53728 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83225 -18.79279 -18.79071 -18.75191 -10.06091 -9.96832 -9.96744 -9.92996 -9.91275 -9.91208 -9.91102 -9.90231 -9.90195 -1.03985 -0.96989 -0.95927 -0.92547 -0.77930 -0.73066 -0.68356 -0.67943 -0.61402 -0.56742 -0.56123 -0.52827 -0.49384 -0.47007 -0.46527 -0.43613 -0.42998 -0.41792 -0.40934 -0.39493 -0.38777 -0.37661 -0.35930 -0.35425 -0.34790 -0.33315 -0.31620 -0.29940 -0.29760 -0.28773 -0.28123 -0.25208 -0.22912 -0.21946 -0.19465 -0.07358 -0.04028 -0.02794 0.02281 0.03133 0.07030 0.08551 0.09328 0.09584 0.11121 0.12648 0.13712 0.15047 0.15420 0.16250 0.16605 0.17093 0.19005 0.19817 0.20939 0.22027 0.22511 0.26360 0.27907 0.28552 0.29083 0.30616 0.31410 0.31818 0.32688 0.34196 0.34360 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85948 0.94090 0.92749 1.08528 1.29847 1.06052 0.31467 0.50734 0.35244 1.13231 0.85944 0.94883 0.89914 1.03400 1.23576 1.18325 0.29590 0.45422 0.39095 1.13238 0.85935 0.95693 0.88610 1.03151 1.25672 1.15535 0.23707 0.50311 0.38205 1.13253 0.85919 0.97385 0.86120 1.25285 1.03000 1.09525 0.40249 0.37573 0.28226 1.17443 0.81404 0.73724 0.62958 0.89645 0.91426 0.73781 0.10510 0.16996 0.02497 1.17435 0.81398 0.75212 0.40900 0.88430 0.85028 0.86507 -0.15784 -0.00023 -0.03399 1.17425 0.81413 0.73077 0.63746 0.83359 0.92932 0.92868 0.08033 0.21026 0.18654 1.17438 0.81406 0.75013 0.54383 0.90805 0.84895 0.85742 0.10926 0.20893 0.17471 1.17440 0.81403 0.75300 0.56154 0.91047 0.82942 0.86886 0.04766 0.19558 0.20944 1.17432 0.81416 0.74384 0.53226 0.91077 0.85450 0.86926 0.11607 0.17818 0.19529 1.17434 0.81412 0.74910 0.54121 0.91912 0.85337 0.85562 0.07861 0.20016 0.15424 1.17448 0.81405 0.77648 0.32233 0.75529 0.87507 0.89178 -0.00224 0.06875 0.04317 1.17473 0.81395 0.81490 0.23607 0.91319 0.70304 0.79189 0.11142 0.16653 0.05774 0.51445 0.27084 0.50040 0.21849 0.50603 0.23002 0.51616 0.25611 0.51043 0.20316 0.51353 0.26853 0.51122 0.23877 0.47140 0.15503 0.48540 0.16264 0.47085 0.14644 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 O O O O C C C C C C C C C H H H H H H H H H H -0.478925 -0.433801 -0.400577 -0.265367 -0.203837 0.442945 -0.525330 -0.389703 -0.364385 -0.388643 -0.339884 0.280844 0.216561 0.214719 0.281112 0.263953 0.227728 0.286414 0.217935 0.250011 0.373567 0.351958 0.382706 0.00000 -4.65562804e-01 4.36516757e-01 -1.48071564e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1833 1.1095 -3.7636 4.0983 -64.4555 -74.4398 -78.1226 5.7142 -1.0989 -5.2069 7.8838 -2.1005 -5.7833 5.7142 -1.0989 -5.2069 -49.2075 5.8120 -11.6623 -3.3385 20.1729 -70.5180 19.8105 3.8972 -2.3348 -10.1127 -2940.7401 -237.2385 -516.2466 194.6888 8.4905 8.1009 30.6265 -41.1943 22.9259 -628.3848 -602.9185 -114.3162 -35.8822 1.2470 -0.7827 0 -649.0619942 3.604E-9 3.736E-5 5.8614359,-1.5616851,-4.2997508,4.248363,-0.8170121,-3.8711699 C01[X(C9H10O4)] -0.4655628 0.4365168 -1.4807156 @ -0.000027530 -0.000037401 0.000049800 -0.000003099 -0.000001347 -0.000002843 0.000005251 -0.000026191 -0.000059793 0.000016891 -0.000017825 -0.000090698 0.000064803 0.000074941 -0.000128328 -0.000031854 -0.000021066 0.000015672 -0.000042527 -0.000066280 0.000000296 -0.000000438 0.000000432 0.000009097 -0.000002453 0.000017777 -0.000006528 0.000037718 0.000003997 -0.000022023 0.000041232 -0.000007042 0.000001372 -0.000056046 0.000003795 0.000021905 0.000041610 0.000056252 0.000166320 -0.000026217 -0.000015716 0.000024972 0.000004398 0.000015969 0.000011373 -0.000002170 0.000012642 -0.000006894 0.000001890 -0.000011345 0.000003194 0.000000025 0.000002682 -0.000001429 -0.000012078 -0.000013226 0.000016489 -0.000014520 0.000012279 0.000001106 -0.000004382 0.000007320 -0.000013328 0.000015272 0.000007123 -0.000003215 -0.000005778 0.000002230 0.000013484 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000192095 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000192095-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 000192095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000158 0.000053 0.024974 0.008998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.1390260175 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.378642 0.000000 4.352088 8.729784 0.000000 2.817792 8.608042 2.314303 0.000000 1.462218 5.763493 3.758487 2.912834 0.000000 2.423506 4.240813 4.921567 4.406879 1.523276 0.000000 2.481711 6.449666 2.416334 2.473657 1.559592 2.532480 0.000000 3.732897 3.750870 5.417424 5.309597 2.548091 1.414991 3.246810 0.000000 2.755611 3.701027 5.886286 5.210125 2.558077 1.416919 3.485289 2.438424 0.000000 4.866085 2.479157 6.681149 6.668739 3.852357 2.459887 4.504624 1.411912 2.825568 0.000000 4.155111 2.403981 7.066903 6.586232 3.855542 2.457336 4.677973 2.822132 1.408974 2.454366 0.000000 5.028602 1.407589 7.408086 7.211508 4.357328 2.834521 5.090558 2.441393 2.440248 1.416076 1.413572 0.000000 2.983564 7.943525 1.392433 1.258719 2.550780 3.885549 1.513835 4.620284 4.802462 5.946683 6.087546 6.569930 0.000000 2.120819 6.242469 3.914908 2.987409 1.113182 2.164226 2.177897 2.733704 3.374996 4.110378 4.561431 4.851372 2.781968 0.000000 2.714555 6.286627 2.849985 3.030469 2.180514 2.764283 1.107968 3.626705 3.304439 4.675021 4.425855 5.001034 2.137124 3.087424 0.000000 3.444545 6.295782 2.514628 3.279721 2.217297 2.778827 1.103542 2.989145 3.901385 4.186687 4.882094 4.994149 2.149042 2.552313 1.775656 0.000000 4.124996 4.640861 5.082617 5.170805 2.757148 2.182764 3.248363 1.097694 3.437678 2.167694 3.919684 3.431369 4.437570 2.574543 3.885363 2.748440 0.000000 2.356253 4.581627 5.917690 4.959111 2.743851 2.164038 3.639372 3.422617 1.093366 3.918603 2.179586 3.436597 4.744623 3.659767 3.316416 4.311684 4.333115 0.000000 5.848946 2.746038 7.268984 7.449043 4.727827 3.452539 5.269581 2.180703 3.923550 1.098022 3.451310 2.188354 6.666725 4.827204 5.517025 4.769010 2.494444 5.016486 0.000000 4.795905 2.595710 7.902957 7.335049 4.744887 3.456048 5.543149 3.915981 2.188797 3.436906 1.094067 2.165463 6.903430 5.510058 5.152420 5.833184 5.013410 2.537012 4.343595 0.000000 0.997141 7.349393 3.940695 2.031134 1.996072 3.279616 2.614146 4.493139 3.737933 5.722093 5.142830 5.984282 2.560801 2.369121 2.958912 3.640354 4.706614 3.296001 6.656638 5.775891 0.000000 6.991533 0.989266 9.038333 9.066203 6.217297 4.713678 6.846012 3.939909 4.423020 2.540271 3.244796 1.987415 8.338983 6.578363 6.776390 6.545977 4.657307 5.385436 2.384638 3.567519 7.934672 0.000000 4.891647 9.679835 0.996814 2.390352 4.488535 5.768571 3.283398 6.318876 6.711571 7.617667 7.946223 8.341292 1.966664 4.548744 3.701561 3.480293 5.951100 6.650512 8.208926 8.758774 4.304997 10.002337 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:8,9,10,11,7,6,12,5,13,2,1,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:23OOOO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s8;s9;s2s10s11;s3s4s7;s5;s7;s7;s8;s9;s10;s11;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1908827 0.3340788 0.3081793 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= 4851 NPrTT= 25056 LenC2= 4426 LenP2D= 15298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.05D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.785355162006 -648.762687880427 0.022667281579 -648.967643460011 -0.204955579584 -648.801362057245 0.166281402766 -649.034618290950 -0.233256233705 -649.060400011520 -0.025781720570 -649.061813649764 -0.001413638244 -649.061910996494 -0.000097346730 -649.061920604943 -0.000009608449 -649.061922653595 -0.000002048653 -649.061976883696 -0.000054230101 -649.061976940283 -0.000000056587 -649.061976969041 -0.000000028758 -649.061977011824 -0.000000042782 -649.061977016691 -0.000000004868 -649.061977017008 -0.000000000317 -649.061977017061 -0.000000000054 -649.061977017070 -0.000000000008 -649.061977017 18 6.460499790326e+02 -3.023540675162e+03 9.762896930952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.52D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 7.30D+01 2.22D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.35D-01 5.50D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.30D-04 1.44D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.88D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.65D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 8.19D-16 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 336 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.796 5.379 101.947 8.325 -10.624 68.611 256.230 17.262 212.677 28.800 -27.763 122.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT853.400S 2017-10-19T10:39:32.000+02:00 -18.83225 -18.79279 -18.79072 -18.75191 -10.06091 -9.96832 -9.96744 -9.92996 -9.91275 -9.91208 -9.91102 -9.90230 -9.90195 -1.03985 -0.96988 -0.95928 -0.92547 -0.77930 -0.73066 -0.68355 -0.67943 -0.61402 -0.56742 -0.56123 -0.52827 -0.49383 -0.47007 -0.46527 -0.43613 -0.42998 -0.41792 -0.40934 -0.39493 -0.38777 -0.37661 -0.35930 -0.35425 -0.34790 -0.33315 -0.31620 -0.29940 -0.29760 -0.28773 -0.28123 -0.25208 -0.22912 -0.21946 -0.19465 -0.07358 -0.04028 -0.02794 0.02281 0.03133 0.07030 0.08552 0.09328 0.09585 0.11121 0.12648 0.13712 0.15047 0.15420 0.16250 0.16605 0.17093 0.19005 0.19818 0.20938 0.22028 0.22511 0.26361 0.27906 0.28553 0.29082 0.30616 0.31410 0.31818 0.32688 0.34198 0.34359 0.35224 0.37033 0.38079 0.38262 0.39787 0.40815 0.41155 0.41959 0.42084 0.43302 0.44250 0.46394 0.47601 0.49965 0.50939 0.51530 0.54781 0.56446 0.59057 0.62155 0.62828 0.63823 0.65947 0.67583 0.69037 0.70774 0.71321 0.73412 0.75522 0.75962 0.79955 0.81834 0.83494 0.86659 0.88918 0.90872 0.91437 0.95464 0.95869 0.98454 1.00868 1.03332 1.03633 1.05418 1.07151 1.10615 1.15369 1.16260 1.20784 1.26823 1.34228 1.35575 1.46332 1.53415 1.66678 1.70652 1.73155 22.27902 22.37749 22.51731 22.57307 22.58639 22.63025 22.65164 22.70490 22.77885 41.42776 41.50089 41.51736 41.53728 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 O O O O C C C C C C C C C H H H H H H H H H H -0.478885 -0.433794 -0.400577 -0.265376 -0.203937 0.442988 -0.525253 -0.389789 -0.364231 -0.388572 -0.339948 0.280828 0.216578 0.214699 0.281059 0.263945 0.227710 0.286399 0.217900 0.250031 0.373568 0.351955 0.382702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.105318 -0.081839 -0.017874 -0.265376 0.010762 0.442988 0.019751 -0.162079 -0.077832 -0.170672 -0.089917 0.280828 0.216578 0.00000 4.70231844e-01 -1.54044727e+00 7.72670887e-02 1.55796244e+02 5.37940023e+00 1.01946746e+02 8.32453842e+00 -1.06236148e+01 6.86111396e+01 -9.9454 -4.3936 -0.0004 0.0008 0.0009 6.7533 25.7444 49.0765 65.8850 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 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 25.4787 49.0634 65.8734 76.9060 164.4923 211.1454 221.0633 315.6206 342.7580 348.4077 374.6290 409.9591 426.7093 464.0028 510.0665 533.7155 565.4204 584.5847 606.7312 634.3836 668.7619 722.8269 762.4231 800.2221 822.5749 843.5919 860.4028 893.8515 928.0522 982.4072 1003.6535 1020.6969 1034.4631 1073.7605 1102.8959 1142.0425 1172.4136 1183.7922 1193.4536 1230.0410 1242.6994 1246.2306 1305.5235 1313.4462 1349.6096 1394.9089 1400.8130 1416.3375 1424.3836 1506.2232 1599.7342 1628.4309 1634.6835 2934.6570 3004.8341 3077.7531 3105.0006 3128.6470 3159.4765 3180.4655 3458.4421 3500.3036 3582.7216 4.6821 8.5503 5.0172 4.0500 5.3553 7.6523 5.4775 5.5114 5.3144 1.1805 4.4603 2.9802 5.0461 2.0147 2.8036 3.7966 2.7773 1.0710 3.1758 6.6272 1.6516 3.6958 4.6217 1.4233 5.0039 1.5977 2.8226 2.9750 1.4373 1.3460 2.8436 2.9844 4.6770 2.1886 1.4410 1.3720 1.1523 1.2477 1.8605 1.1693 1.4551 2.7806 1.1843 1.2586 2.1855 4.1741 1.8712 1.1181 2.8753 2.8467 6.6524 6.4680 7.4573 1.0840 1.0631 1.0970 1.0868 1.0969 1.0886 1.0965 1.0653 1.0638 1.0660 0.0018 0.0121 0.0128 0.0141 0.0854 0.2010 0.1577 0.3235 0.3679 0.0844 0.3688 0.2951 0.5413 0.2556 0.4298 0.6372 0.5231 0.2156 0.6888 1.5714 0.4352 1.1377 1.5829 0.5370 1.9948 0.6699 1.2311 1.4005 0.7294 0.7654 1.6877 1.8319 2.9488 1.4867 1.0327 1.0543 0.9332 1.0302 1.5613 1.0424 1.3240 2.5444 1.1893 1.2793 2.3454 4.7852 2.1634 1.3215 3.4370 3.8051 10.0306 10.1056 11.7408 5.5002 5.6557 6.1222 6.1734 6.3261 6.4022 6.5347 7.5072 7.6795 8.0619 0.5276 1.2900 0.0971 0.7513 0.8243 1.5346 4.3781 4.5679 14.4864 135.9258 12.9508 0.8705 7.5782 13.0619 22.7630 45.3833 107.7668 151.4199 35.5388 3.0282 119.1634 0.4190 10.5111 39.3107 13.1880 30.8126 27.6352 6.2609 0.5642 0.8682 9.5141 33.1146 28.0316 302.6640 45.5729 217.3176 19.0723 2.0273 34.4288 18.9043 19.6409 23.6244 1.2661 44.5766 83.2262 24.7472 67.6815 34.1288 19.1628 85.7577 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