Gaussian 09 GINC-KIMIK2027 CBGUSER 000087303 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11443.inp" -scrdir="/scratch/" chk=000087303.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000087303 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 12 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 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 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 R24 1 1 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 4 7 5 11 23 5 8 9 6 7 10 11 14 15 16 17 18 19 12 20 13 13 21 22 1.4531 1.3708 1.2155 1.3567 0.9731 1.5159 1.5234 1.5236 1.4384 1.3795 1.3794 1.3811 1.0963 1.0955 1.095 1.095 1.0956 1.0963 1.3955 1.0836 1.3989 1.4073 1.0865 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 8 2 2 4 5 5 7 1 1 6 4 4 4 14 14 15 4 4 4 17 17 18 6 6 12 3 3 7 10 10 13 11 11 12 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 23 5 8 9 8 9 9 4 6 6 7 10 10 6 11 11 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 7 13 13 13 21 21 12 22 22 106.5281 108.3247 105.3298 108.72 108.7162 110.8858 110.8689 112.0516 127.929 125.0059 107.065 105.8652 130.9741 123.1607 115.2118 124.3067 120.4815 110.9666 110.8628 111.5695 106.6592 107.8785 108.7234 111.5748 110.8538 110.9561 108.7288 107.8869 106.66 116.942 122.007 121.051 121.4617 120.5618 117.9765 120.6281 119.8117 119.5601 120.8112 120.0169 119.1719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 23 23 1 1 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 2 2 4 4 5 5 10 10 5 5 7 7 1 1 6 6 6 6 20 20 3 3 7 7 10 10 21 21 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 7 7 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 8 9 6 11 7 13 2 6 2 6 2 6 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 10 7 10 1 11 1 11 12 20 12 20 3 13 3 13 13 21 13 21 12 22 12 22 11 22 11 22 -0.0309 118.8638 -118.9039 0.0114 -179.9895 -0.0221 -179.9886 -179.9473 0.0398 62.6147 -117.3983 -62.5223 117.4648 -59.2089 59.1237 -179.5406 56.1369 174.4694 -64.1949 -179.3951 -61.0626 60.2731 179.5389 -59.1211 59.2 64.2047 -174.4553 -56.1341 -60.2727 61.0673 179.3885 179.9544 -0.0388 -0.0331 179.9737 0.0146 -179.9846 -179.9916 0.0092 -179.9937 -0.0169 0.0141 179.991 0.0107 179.9781 -179.9902 -0.0228 -0.0232 179.9919 179.9997 0.0148 179.9812 -0.0178 0.0135 -179.9855 0.0098 -179.9912 179.9948 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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= 4609 LenP2D= 16299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.02D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00455 0.00890 0.01079 0.02018 0.02032 0.02041 0.02085 0.02092 0.02235 0.02245 0.02251 0.02265 0.02307 0.04200 0.05574 0.05632 0.05841 0.05843 0.07156 0.08667 0.14025 0.15298 0.15691 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16117 0.17417 0.18578 0.19914 0.22112 0.23786 0.24366 0.24995 0.26192 0.27091 0.29364 0.30029 0.30742 0.34094 0.34137 0.34178 0.34241 0.34263 0.34418 0.35126 0.35231 0.35592 0.40315 0.40818 0.43150 0.44896 0.45761 0.48063 0.48157 0.51376 0.52909 0.55050 0.94496 RFO step: Lambda=-2.78217787D-06. 1 2 0.00078781 0.00000083 0.00000072 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.88216 2.65036 2.38207 2.64453 1.87447 2.95801 2.90152 2.90149 2.78239 2.66725 2.67801 2.66827 2.08482 2.08505 2.08673 2.08674 2.08505 2.08483 2.66415 2.06699 2.66408 2.69194 2.06851 2.06849 1.85817 1.91761 1.82416 1.88129 1.88130 1.94111 1.94112 1.98554 2.15263 2.26677 1.86378 1.87084 2.30872 2.10363 2.00783 2.14321 2.13215 1.93814 1.92784 1.90096 1.89958 1.89195 1.90478 1.90096 1.92785 1.93814 1.90478 1.89194 1.89958 2.05482 2.09923 2.12913 2.13579 2.10062 2.04678 2.11737 2.09518 2.07064 2.11161 2.06313 2.10844 -0.00013 2.06643 -2.06670 0.00002 -3.14151 -0.00003 3.14157 3.14138 0.00018 1.11601 -2.02518 -1.11642 2.02557 -0.96823 1.14101 -3.05044 1.02169 3.13093 -1.06052 -3.05328 -0.94404 1.14769 3.05024 -1.14121 0.96804 1.06031 -3.13115 -1.02189 -1.14790 0.94383 3.05308 -3.14133 0.00028 -0.00017 3.14144 0.00010 -3.14155 -3.14151 0.00002 3.14153 -0.00002 -0.00004 -3.14158 -0.00005 3.14154 -3.14158 0.00001 0.00004 -3.14156 3.14157 -0.00002 3.14157 -0.00001 -0.00001 3.14158 -0.00001 3.14158 3.14159 -0.00001 0.00056 -0.00063 -0.00031 -0.00022 -0.00010 -0.00034 -0.00017 -0.00016 -0.00005 0.00006 -0.00013 0.00018 0.00006 0.00001 0.00000 0.00000 0.00001 0.00006 0.00005 -0.00001 -0.00005 0.00015 0.00000 -0.00003 -0.00001 0.00020 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00014 -0.00011 -0.00003 0.00007 -0.00018 0.00011 0.00002 0.00006 -0.00008 0.00004 0.00010 0.00007 -0.00010 -0.00005 -0.00007 0.00007 0.00011 0.00004 -0.00007 -0.00005 -0.00010 -0.00003 0.00007 -0.00005 -0.00014 0.00015 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00012 -0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00003 -0.00006 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00004 0.00006 0.00003 -0.00002 0.00000 -0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00200 -0.00126 -0.00041 -0.00058 -0.00038 -0.00117 -0.00054 -0.00053 -0.00122 -0.00016 -0.00029 0.00014 0.00013 -0.00007 -0.00019 -0.00019 -0.00007 0.00013 0.00003 -0.00008 -0.00017 0.00041 -0.00009 -0.00015 -0.00030 -0.00033 -0.00033 -0.00051 -0.00051 0.00033 0.00029 0.00057 0.00013 -0.00034 0.00021 0.00048 -0.00049 0.00000 -0.00007 0.00019 -0.00012 0.00019 0.00122 0.00019 -0.00083 -0.00032 -0.00049 0.00020 0.00121 0.00019 -0.00049 -0.00032 -0.00083 0.00012 0.00010 -0.00022 -0.00084 0.00047 0.00036 0.00008 -0.00024 0.00016 -0.00044 0.00090 -0.00045 -0.00009 -0.00010 -0.00002 0.00000 0.00005 0.00000 0.00001 -0.00015 0.00014 0.00046 0.00076 -0.00079 -0.00050 0.00184 0.00173 0.00199 0.00134 0.00123 0.00149 0.00248 0.00237 0.00263 -0.00194 -0.00169 -0.00180 -0.00142 -0.00116 -0.00127 -0.00258 -0.00232 -0.00243 0.00018 0.00019 -0.00014 -0.00013 0.00009 0.00005 0.00008 0.00003 -0.00006 -0.00002 -0.00005 -0.00001 -0.00005 -0.00006 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00127 -0.00060 0.00006 0.00003 0.00012 -0.00013 -0.00047 -0.00043 0.00048 0.00014 0.00004 0.00031 0.00007 0.00006 0.00024 0.00024 0.00007 0.00006 -0.00010 0.00005 -0.00010 0.00007 0.00007 0.00001 0.00004 0.00151 -0.00038 -0.00023 -0.00023 0.00023 0.00038 0.00014 0.00005 -0.00033 0.00027 -0.00023 -0.00027 0.00050 0.00029 0.00005 -0.00034 -0.00003 -0.00023 0.00033 -0.00012 -0.00005 0.00011 0.00032 -0.00019 -0.00004 0.00010 -0.00005 -0.00013 -0.00027 0.00041 -0.00013 -0.00018 0.00038 -0.00020 -0.00010 0.00009 0.00002 0.00042 0.00014 -0.00056 0.00051 0.00048 0.00038 -0.00004 -0.00030 0.00006 -0.00001 0.00101 -0.00079 0.00138 -0.00042 0.00071 -0.00109 -0.00130 -0.00162 -0.00142 -0.00175 -0.00208 -0.00188 -0.00094 -0.00126 -0.00106 0.00149 0.00170 0.00138 0.00187 0.00208 0.00176 0.00113 0.00134 0.00102 -0.00118 -0.00126 0.00078 0.00070 -0.00048 -0.00023 -0.00042 -0.00016 0.00030 0.00010 0.00021 0.00001 0.00024 0.00030 -0.00004 0.00002 -0.00014 -0.00014 0.00007 0.00007 0.00011 0.00007 0.00005 0.00001 0.00001 0.00005 0.00001 0.00005 0.00327 -0.00185 -0.00035 -0.00055 -0.00026 -0.00130 -0.00101 -0.00097 -0.00074 -0.00002 -0.00025 0.00045 0.00020 -0.00001 0.00005 0.00005 -0.00001 0.00020 -0.00007 -0.00003 -0.00027 0.00048 -0.00002 -0.00014 -0.00026 0.00117 -0.00070 -0.00073 -0.00074 0.00057 0.00067 0.00070 0.00019 -0.00067 0.00048 0.00026 -0.00076 0.00050 0.00023 0.00023 -0.00046 0.00016 0.00099 0.00052 -0.00095 -0.00037 -0.00038 0.00052 0.00102 0.00015 -0.00039 -0.00037 -0.00096 -0.00015 0.00051 -0.00035 -0.00101 0.00085 0.00016 -0.00002 -0.00015 0.00018 -0.00002 0.00103 -0.00101 0.00043 0.00038 0.00036 -0.00004 -0.00025 0.00005 0.00000 0.00085 -0.00065 0.00184 0.00033 -0.00008 -0.00159 0.00054 0.00011 0.00057 -0.00042 -0.00085 -0.00039 0.00154 0.00111 0.00157 -0.00045 0.00001 -0.00042 0.00046 0.00092 0.00049 -0.00144 -0.00098 -0.00141 -0.00100 -0.00106 0.00064 0.00057 -0.00039 -0.00018 -0.00034 -0.00013 0.00023 0.00007 0.00016 0.00000 0.00019 0.00024 -0.00003 0.00002 -0.00010 -0.00011 0.00007 0.00006 0.00010 0.00006 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00004 2.88543 2.64851 2.38172 2.64398 1.87420 2.95670 2.90051 2.90052 2.78165 2.66723 2.67776 2.66873 2.08502 2.08504 2.08678 2.08679 2.08504 2.08502 2.66408 2.06696 2.66381 2.69242 2.06850 2.06835 1.85791 1.91878 1.82346 1.88055 1.88057 1.94167 1.94178 1.98624 2.15282 2.26611 1.86426 1.87109 2.30796 2.10413 2.00805 2.14344 2.13169 1.93830 1.92883 1.90148 1.89863 1.89158 1.90440 1.90148 1.92886 1.93829 1.90438 1.89157 1.89862 2.05467 2.09974 2.12878 2.13477 2.10147 2.04694 2.11735 2.09503 2.07081 2.11159 2.06417 2.10743 0.00030 2.06681 -2.06634 -0.00002 3.14142 0.00003 3.14157 -3.14096 -0.00047 1.11785 -2.02485 -1.11651 2.02398 -0.96769 1.14112 -3.04987 1.02127 3.13009 -1.06091 -3.05175 -0.94293 1.14926 3.04979 -1.14120 0.96762 1.06076 -3.13023 -1.02141 -1.14934 0.94285 3.05167 3.14085 -0.00078 0.00046 -3.14117 -0.00029 3.14145 3.14134 -0.00010 -3.14143 0.00006 0.00012 -3.14158 0.00014 -3.14140 3.14157 0.00002 -0.00006 3.14152 -3.14154 0.00004 -3.14151 0.00004 0.00003 3.14159 -0.00001 -3.14157 3.14159 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000627 0.000108 0.002596 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.967692e-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 1 1 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 4 7 5 11 23 5 8 9 6 7 10 11 14 15 16 17 18 19 12 20 13 13 21 22 1.5252 1.4025 1.2605 1.3994 0.9919 1.5653 1.5354 1.5354 1.4724 1.4114 1.4171 1.412 1.1032 1.1034 1.1043 1.1043 1.1034 1.1032 1.4098 1.0938 1.4098 1.4245 1.0946 1.0946 -DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 11 1 1 1 5 5 8 2 2 4 5 5 7 1 1 6 4 4 4 14 14 15 4 4 4 17 17 18 6 6 12 3 3 7 10 10 13 11 11 12 1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 23 5 8 9 8 9 9 4 6 6 7 10 10 6 11 11 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 7 13 13 13 21 21 12 22 22 106.4653 109.8709 104.5168 107.7899 107.7908 111.2174 111.2178 113.763 123.3367 129.8764 106.787 107.191 132.2798 120.5292 115.04 122.7967 122.1633 111.0471 110.457 108.9167 108.8378 108.4007 109.1361 108.9168 110.4575 111.0472 109.1357 108.4003 108.838 117.7326 120.2773 121.9901 122.3716 120.3567 117.2717 121.3165 120.0448 118.6387 120.9866 118.2088 120.8046 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 7 7 4 4 23 23 1 1 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 2 2 4 4 5 5 10 10 5 5 7 7 1 1 6 6 6 6 20 20 3 3 7 7 10 10 21 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 4 4 4 7 7 11 11 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 8 9 6 11 7 13 2 6 2 6 2 6 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 7 10 7 10 1 11 1 11 12 20 12 20 3 13 3 13 13 21 13 21 12 22 12 22 11 22 11 -0.0072 118.3977 -118.413 0.0013 180.0045 -0.0015 179.9989 -180.0124 0.0104 63.9427 -116.0344 -63.9662 116.0566 -55.4757 65.3751 -174.7775 58.5385 179.3893 -60.7633 -174.9402 -54.0895 65.7579 174.7661 -65.3866 55.4647 60.7512 -179.4015 -58.5502 -65.7699 54.0774 174.9287 180.015 0.0163 -0.0098 -180.0086 0.0056 180.0024 180.0045 0.0013 -180.0039 -0.0009 -0.0025 -179.9995 -0.0028 -180.0031 180.0007 0.0003 0.002 180.0018 -180.001 -0.0012 -180.0011 -0.0008 -0.0008 179.9995 -0.0004 -180.0007 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.546604 0.000000 2.861898 5.809869 0.000000 1.453125 2.457787 4.271298 0.000000 2.360981 1.215533 4.627235 1.515895 0.000000 2.322314 2.356349 3.644460 2.376247 1.438367 0.000000 1.370808 3.421768 2.388256 2.263637 2.248728 1.379495 0.000000 2.419384 3.092634 5.083373 1.523441 2.503083 3.445837 3.328348 0.000000 2.419479 3.091786 5.083887 1.523626 2.502981 3.446365 3.328800 2.526900 0.000000 3.622602 3.040534 4.191466 3.738275 2.563939 1.379429 2.426434 4.722594 4.723332 0.000000 2.433240 4.685188 1.356653 3.603847 3.569529 2.396519 1.381094 4.562292 4.562819 2.834823 0.000000 4.133313 4.403737 3.680148 4.667418 3.762981 2.365266 2.767703 5.658506 5.659507 1.395464 2.440182 0.000000 3.674564 5.069018 2.393238 4.614033 4.149200 2.737513 2.382686 5.592418 5.593289 2.434941 1.398948 1.407328 0.000000 2.678422 3.335718 4.926362 2.172081 2.733264 3.375342 3.281779 1.096287 3.481694 4.503235 4.370605 5.344567 5.289159 0.000000 2.675864 4.130205 5.182894 2.170212 3.458657 4.272291 3.847012 1.095535 2.796707 5.597863 4.942145 6.400818 6.126594 1.758025 0.000000 3.384898 2.955149 6.120012 2.178660 2.805449 4.020557 4.193483 1.095038 2.800943 5.205407 5.496784 6.302832 6.424147 1.771453 1.780304 0.000000 3.384948 2.954328 6.120411 2.178824 2.805416 4.021054 4.193848 2.801029 1.094953 5.206134 5.497214 6.303776 6.424922 3.808593 3.172030 2.630300 0.000000 2.675823 4.129583 5.183260 2.170301 3.458569 4.272674 3.847309 2.796678 1.095586 5.598457 4.942518 6.401655 6.127305 3.796641 2.620300 3.172011 1.780337 0.000000 2.678304 3.334298 4.926966 2.172141 2.732936 3.376008 3.282263 3.481606 1.096323 4.504313 4.371232 5.346100 5.290426 4.321500 3.796625 3.808489 1.771508 1.758105 0.000000 4.481268 2.930120 5.275009 4.306009 2.901722 2.159022 3.411019 5.200710 5.201492 1.083560 3.918360 2.163625 3.422376 4.991475 6.176122 5.483414 5.484235 6.176781 4.992668 0.000000 5.219725 5.170037 4.551413 5.707263 4.691184 3.358052 3.854121 6.670864 6.671970 2.153018 3.418057 1.086543 2.160993 6.308762 7.448738 7.260847 7.261917 7.449690 6.310492 2.494583 0.000000 4.579827 6.150902 2.642441 5.633342 5.234796 3.824698 3.373842 6.575193 6.576142 3.411246 2.158981 2.157448 1.087319 6.228877 7.034931 7.448435 7.449285 7.035727 6.230282 4.310920 2.473356 0.000000 2.361868 5.692298 0.973088 3.814796 4.477969 3.769786 2.396956 4.531433 4.531686 4.593917 1.901977 4.342081 3.188313 4.489379 4.469977 5.594736 5.594898 4.470076 4.489533 5.658477 5.301074 3.583735 0.000000 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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 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 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 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 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 0.85936 0.94068 0.91527 0.97798 1.16278 1.31406 0.16639 0.35328 0.46219 1.13245 0.85920 0.97459 0.83887 1.28174 1.14378 0.97647 0.37096 0.25291 0.33962 1.13223 0.85949 0.94744 0.88393 1.16373 1.00993 1.31289 0.35504 0.22660 0.51813 1.17439 0.81379 0.74928 0.47282 0.78431 0.83858 0.92530 -0.04515 0.03514 0.04843 1.17446 0.81364 0.78973 0.27860 0.93158 0.90322 0.70815 0.08750 0.10511 0.16631 1.17417 0.81382 0.75381 0.36548 0.93569 0.92805 0.83162 -0.05473 -0.17749 0.25201 1.17423 0.81374 0.76628 0.28465 0.86333 0.90912 0.84812 -0.03228 0.12950 0.20480 1.17420 0.81427 0.72780 0.69012 0.91685 0.93965 0.87792 0.19846 0.22436 0.14554 1.17420 0.81427 0.72780 0.69016 0.91679 0.93963 0.87792 0.19839 0.22435 0.14563 1.17431 0.81403 0.75105 0.53327 0.92035 0.95856 0.76478 0.07527 0.19107 0.21603 1.17428 0.81391 0.77188 0.25700 0.95268 0.80247 0.84656 0.02244 -0.01077 0.19334 1.17437 0.81413 0.75401 0.51490 0.93615 0.92193 0.76606 0.04116 0.02802 0.24855 1.17434 0.81407 0.75272 0.53726 0.94088 0.91756 0.77559 0.15720 0.02545 0.24313 0.51218 0.25343 0.51179 0.25054 0.50885 0.24817 0.50888 0.24810 0.51177 0.25060 0.51217 0.25347 0.51591 0.20746 0.51891 0.24164 0.51346 0.22794 0.48711 0.13591 0.3120 1.8532 -0.0024 1.8792 -72.6652 -77.6560 -75.4059 12.0654 -0.0034 0.0054 2.5771 -2.4136 -0.1635 12.0654 -0.0034 0.0054 -15.8651 7.3437 0.0063 -16.9723 -4.2857 -0.0166 5.2670 0.5090 -0.0091 0.0021 -1688.5089 -771.4913 -239.1717 63.4945 0.0057 38.1419 0.0393 -0.0062 -0.0093 -482.6455 -348.6113 -184.5359 0.0172 -0.0128 -13.7312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656554 0.000000 2.920937 6.016675 0.000000 1.525175 2.491557 4.405789 0.000000 2.444015 1.260539 4.772615 1.565310 0.000000 2.373800 2.477240 3.759314 2.439130 1.472375 0.000000 1.402508 3.555339 2.463333 2.346436 2.321319 1.411449 0.000000 2.472776 3.122591 5.193069 1.535418 2.558773 3.505742 3.396699 0.000000 2.472778 3.122766 5.193201 1.535402 2.558766 3.505933 3.396834 2.571943 0.000000 3.692183 3.234950 4.282439 3.843136 2.642660 1.417140 2.456137 4.826814 4.827099 0.000000 2.471046 4.866554 1.399425 3.711884 3.677074 2.471384 1.411990 4.651138 4.651322 2.883087 0.000000 4.189549 4.606639 3.744832 4.775731 3.853449 2.419766 2.790357 5.759136 5.759433 1.409808 2.466682 0.000000 3.722068 5.270202 2.437199 4.726726 4.254385 2.809929 2.409435 5.689697 5.689955 2.470723 1.409770 1.424513 0.000000 2.687526 3.421950 4.984949 2.188916 2.803879 3.431238 3.317169 1.103242 3.524413 4.604937 4.420230 5.432278 5.358264 0.000000 2.761252 4.143520 5.346030 2.181540 3.521741 4.363235 3.959408 1.103361 2.790986 5.731334 5.081832 6.541659 6.273224 1.794614 0.000000 3.433429 2.881326 6.220201 2.162456 2.789737 4.022655 4.229696 1.104252 2.858520 5.251758 5.559578 6.353032 6.483504 1.790427 1.798773 0.000000 3.433424 2.881411 6.220282 2.162444 2.789632 4.022722 4.229743 2.858616 1.104255 5.251901 5.559673 6.353190 6.483644 3.870546 3.184873 2.703030 0.000000 2.761362 4.143603 5.346322 2.181532 3.521737 4.363454 3.959635 2.790900 1.103360 5.731645 5.082143 6.542025 6.273592 3.788436 2.555251 3.184584 1.798770 0.000000 2.687444 3.422373 4.985070 2.188903 2.803966 3.431622 3.317370 3.524411 1.103242 4.605515 4.420498 5.432843 5.358705 4.356372 3.788440 3.870520 1.790424 1.794615 0.000000 4.556938 3.116082 5.376205 4.403952 2.962701 2.183514 3.446697 5.306106 5.306393 1.093802 3.976820 2.194956 3.471427 5.107015 6.302402 5.524835 5.524975 6.302687 5.107627 0.000000 5.284160 5.390867 4.608584 5.826241 4.791180 3.420326 3.884641 6.783988 6.784310 2.175089 3.443993 1.094611 2.173039 6.412391 7.600513 7.322190 7.322367 7.600903 6.413010 2.537398 0.000000 4.615901 6.362524 2.645594 5.743091 5.345693 3.904517 3.398978 6.666796 6.667060 3.462061 2.155093 2.196456 1.094596 6.289883 7.176846 7.507429 7.507580 7.177239 6.290318 4.379791 2.509783 0.000000 2.443824 5.910657 0.991926 3.968134 4.650490 3.912304 2.506065 4.656095 4.656137 4.719929 1.971284 4.437470 3.258463 4.556995 4.640947 5.721826 5.721855 4.641154 4.556930 5.794656 5.390371 3.610315 0.000000 1.3280428 0.6767602 0.4979803 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= 148 148 148 148 148 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 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= 4602 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.19D-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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.687245215778 -611.676197027124 0.011048188654 -611.862827974968 -0.186630947844 -611.898210444195 -0.035382469227 -611.948000087107 -0.049789642912 -611.950871871763 -0.002871784657 -611.951122163905 -0.000250292142 -611.951168604892 -0.000046440986 -611.951176451652 -0.000007846760 -611.951286975905 -0.000110524253 -611.951286960343 0.000000015562 -611.951287170826 -0.000000210483 -611.951287246184 -0.000000075358 -611.951287252383 -0.000000006199 -611.951287252725 -0.000000000342 -611.951287252807 -0.000000000082 -611.951287252811 -0.000000000003 -611.951287252810 0.000000000000 -611.951287253 18 6.101549066486e+02 -3.027211523586e+03 1.006290733059e+03 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. 1.22757671e-01 7.29086373e-01 -9.48953520e-04 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.005983222 0.029704134 0.000004375 0.049717252 -0.053479658 0.000022177 -0.018088675 0.024504137 0.000014647 0.037428311 0.000487273 0.000083518 -0.026183974 0.017569803 -0.000029697 0.008254246 0.002606546 0.000009234 -0.014922033 -0.004178945 0.000005751 0.000048721 0.003935088 -0.009091446 -0.000052032 0.004009756 0.009028937 -0.012977923 -0.017207372 -0.000034616 -0.014270978 -0.009518143 -0.000042569 -0.006231183 -0.005456760 0.000029699 -0.008266349 -0.002100701 0.000004898 -0.003365956 -0.002320182 -0.004515845 0.002331013 0.005426936 0.002259208 0.003148542 -0.004167228 0.002139921 0.003183614 -0.004200711 -0.002140821 0.002325974 0.005393859 -0.002254623 -0.003337564 -0.002316611 0.004502639 0.004313287 -0.005893931 0.000007417 -0.004935419 -0.002756355 -0.000006014 -0.003438633 0.004915392 -0.000000694 0.011302981 0.015043671 0.000003901 0.053479658 0.013008948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.968075612880 -611.968119001611 -0.000043388731 -611.968103986722 0.000015014889 -611.968122926381 -0.000018939660 -611.968123648627 -0.000000722245 -611.968123679236 -0.000000030609 -611.968123683083 -0.000000003847 -611.968123683926 -0.000000000843 -611.968123683980 -0.000000000053 -611.968123683979 0.000000000001 -611.968123684 10 6.090632514527e+02 -2.991805399391e+03 9.893467364080e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816557 -18.805649 -18.763774 -9.996438 -9.987970 -9.985137 -9.982408 -9.928584 -9.926108 -9.923250 -9.921711 -9.906293 -9.906281 -1.001949 -0.980225 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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 1.13241 0.85926 0.94761 0.93058 0.96244 1.13896 1.30324 0.19710 0.36454 0.47028 1.13255 0.85912 0.97904 0.85823 1.23595 1.15084 0.97624 0.35930 0.29002 0.35556 1.13230 0.85945 0.94891 0.90006 1.15312 0.98635 1.31504 0.36725 0.23992 0.52633 1.17456 0.81376 0.74958 0.52135 0.75247 0.81356 0.91559 -0.01820 0.04440 0.04243 1.17460 0.81371 0.78570 0.34411 0.90856 0.87920 0.68921 0.07873 0.10444 0.17343 1.17427 0.81390 0.74903 0.42652 0.91154 0.90774 0.82517 -0.06959 -0.20270 0.26068 1.17436 0.81378 0.76540 0.35669 0.84856 0.88748 0.82680 -0.04857 0.10498 0.21240 1.17423 0.81429 0.72742 0.69667 0.91198 0.93502 0.87165 0.19857 0.21551 0.14420 1.17423 0.81429 0.72742 0.69668 0.91194 0.93502 0.87169 0.19854 0.21551 0.14425 1.17438 0.81407 0.75188 0.55349 0.90690 0.94729 0.75631 0.07330 0.18317 0.22363 1.17437 0.81396 0.76787 0.31034 0.93481 0.78476 0.83942 0.01895 -0.01570 0.20334 1.17440 0.81416 0.75328 0.52468 0.92862 0.91206 0.76634 0.04309 0.03556 0.25106 1.17438 0.81409 0.75334 0.55275 0.93653 0.90973 0.76694 0.14871 0.02384 0.24476 0.50846 0.25558 0.50878 0.25962 0.50470 0.25417 0.50470 0.25417 0.50878 0.25962 0.50846 0.25558 0.51160 0.22059 0.51464 0.25075 0.50989 0.23384 0.47648 0.14401 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 C C C C C C C C C C H H H H H H H H H H -0.306416 -0.196849 -0.428733 0.190491 0.048316 0.203450 0.058124 -0.689544 -0.689567 -0.384418 0.167889 -0.203252 -0.325073 0.235962 0.231600 0.241130 0.241130 0.231599 0.235962 0.267806 0.234612 0.256268 0.379514 0.00000 3.16698987e-02 6.99117469e-01 5.97019856e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0805 1.7770 0.0002 1.7788 -72.9498 -77.4666 -76.0025 12.6852 0.0007 -0.0015 2.5232 -1.9937 -0.5295 12.6852 0.0007 -0.0015 -19.3023 10.5719 0.0328 -18.6945 -1.9961 0.0125 5.4696 1.1261 0.0144 -0.0050 -1779.3813 -793.8215 -244.0373 81.5952 0.0734 44.6131 -0.0248 0.0726 -0.0239 -504.8142 -366.6628 -192.4016 -0.0216 0.0343 -12.7073 0 -611.9681237 6.223E-9 2.359E-4 1.8759386,-1.4822456,-0.393693,9.4311486,0.000504,-0.0011403 C01 [X(C10H10O3)] 0.0316699 0.6991175 0.0000597 @ -0.000972017 -0.000116826 0.000003267 -0.000267923 0.000186041 0.000017586 0.000376731 -0.000208657 0.000000485 0.000620102 -0.000653205 0.000010432 0.000279320 0.000101086 -0.000049375 -0.000179058 0.000004409 0.000013765 0.000722692 0.000511654 -0.000003701 -0.000116696 -0.000060523 0.000385267 -0.000111992 -0.000055729 -0.000380996 0.000296360 -0.000027401 0.000006098 -0.000485015 0.000105438 -0.000000755 -0.000082452 -0.000133075 -0.000002321 0.000075609 0.000303396 0.000000701 -0.000001888 0.000038078 -0.000080832 -0.000001060 0.000009441 -0.000101685 0.000018955 0.000031963 -0.000053420 0.000019073 0.000033198 0.000052841 -0.000000312 0.000010405 0.000103903 -0.000002034 0.000038416 0.000080317 -0.000055278 -0.000007141 -0.000000431 0.000016932 -0.000016462 -0.000000716 -0.000003909 -0.000126413 0.000000031 -0.000146140 0.000031907 -0.000000461 168.10519999999997 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000087303 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11855.inp" -scrdir="/scratch/" chk=000087303-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 000087303 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 12 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 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 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| 0.000977 0.000237 0.004776 0.001598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.310095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.4273212642 150 352 150 47 47 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656553 0.000000 2.920937 6.016674 0.000000 1.525174 2.491556 4.405789 0.000000 2.444014 1.260539 4.772615 1.565309 0.000000 2.373799 2.477240 3.759314 2.439129 1.472375 0.000000 1.402508 3.555339 2.463333 2.346435 2.321319 1.411449 0.000000 2.472776 3.122591 5.193070 1.535419 2.558773 3.505742 3.396699 0.000000 2.472778 3.122766 5.193201 1.535402 2.558766 3.505933 3.396834 2.571943 0.000000 3.692183 3.234950 4.282438 3.843136 2.642660 1.417140 2.456137 4.826814 4.827100 0.000000 2.471047 4.866554 1.399424 3.711883 3.677073 2.471384 1.411990 4.651138 4.651322 2.883087 0.000000 4.189550 4.606639 3.744832 4.775731 3.853450 2.419767 2.790358 5.759136 5.759434 1.409808 2.466683 0.000000 3.722068 5.270202 2.437199 4.726726 4.254385 2.809928 2.409435 5.689697 5.689955 2.470722 1.409770 1.424513 0.000000 2.687526 3.421950 4.984950 2.188917 2.803879 3.431238 3.317170 1.103241 3.524414 4.604938 4.420231 5.432278 5.358264 0.000000 2.761251 4.143520 5.346029 2.181541 3.521740 4.363234 3.959407 1.103361 2.790985 5.731334 5.081832 6.541659 6.273224 1.794614 0.000000 3.433429 2.881326 6.220201 2.162456 2.789737 4.022655 4.229696 1.104252 2.858521 5.251758 5.559578 6.353032 6.483504 1.790426 1.798773 0.000000 3.433424 2.881411 6.220282 2.162445 2.789632 4.022722 4.229744 2.858617 1.104255 5.251901 5.559673 6.353191 6.483644 3.870546 3.184873 2.703030 0.000000 2.761362 4.143603 5.346322 2.181532 3.521738 4.363454 3.959635 2.790901 1.103359 5.731646 5.082143 6.542025 6.273592 3.788437 2.555251 3.184585 1.798770 0.000000 2.687444 3.422372 4.985070 2.188903 2.803966 3.431622 3.317370 3.524411 1.103242 4.605514 4.420498 5.432843 5.358704 4.356372 3.788440 3.870520 1.790424 1.794615 0.000000 4.556937 3.116081 5.376204 4.403951 2.962701 2.183514 3.446697 5.306106 5.306393 1.093802 3.976820 2.194956 3.471426 5.107015 6.302401 5.524834 5.524975 6.302687 5.107626 0.000000 5.284160 5.390867 4.608583 5.826241 4.791180 3.420326 3.884641 6.783989 6.784311 2.175089 3.443993 1.094610 2.173038 6.412392 7.600513 7.322190 7.322367 7.600904 6.413009 2.537399 0.000000 4.615901 6.362523 2.645594 5.743090 5.345693 3.904517 3.398978 6.666796 6.667060 3.462060 2.155093 2.196455 1.094596 6.289884 7.176846 7.507428 7.507580 7.177239 6.290318 4.379790 2.509782 0.000000 2.443825 5.910657 0.991927 3.968134 4.650490 3.912304 2.506065 4.656096 4.656137 4.719929 1.971284 4.437471 3.258464 4.556995 4.640947 5.721826 5.721855 4.641154 4.556930 5.794656 5.390371 3.610315 0.000000 C10H10O3 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 0 168.10519999999997 AuxInfo=1/0/N:8,9,12,10,13,6,11,7,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1OCC3C3C3CCC3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s5;s1s6;s4;s4;s6;s3s7;s10;s11s12;s8;s8;s8;s9;s9;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3280431 0.6767602 0.4979803 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= 4602 LenP2D= 16174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.19D-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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -611.710659500647 -611.789098760917 -0.078439260270 -611.844993390377 -0.055894629460 -611.465936264348 0.379057126029 -611.941200514374 -0.475264250026 -611.965904342425 -0.024703828050 -611.967811759791 -0.001907417366 -611.968009718094 -0.000197958303 -611.968018793845 -0.000009075751 -611.968021318100 -0.000002524255 -611.968122706022 -0.000101387921 -611.968122821760 -0.000000115739 -611.968122785312 0.000000036448 -611.968122938461 -0.000000153149 -611.968122953168 -0.000000014707 -611.968122953360 -0.000000000192 -611.968122953426 -0.000000000066 -611.968122953428 -0.000000000001 -611.968122953 18 6.090632559689e+02 -2.991805483745e+03 9.893467835582e+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=65861786. 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= 6.72D-15 1.39D-09 XBig12= 3.72D+02 1.39D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.21D+02 1.71D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 6.58D-01 9.60D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 4.09D-04 2.43D-03. 50 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 4.61D-08 2.75D-05. 9 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 5.20D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.08D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.657 -1.158 126.972 0.007 0.005 65.808 304.600 26.990 299.956 0.019 0.022 96.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.100S 2017-06-16T13:42:22.000+02:00 -18.81656 -18.80565 -18.76377 -9.99644 -9.98797 -9.98514 -9.98241 -9.92858 -9.92611 -9.92325 -9.92171 -9.90629 -9.90628 -1.00195 -0.98022 -0.95480 -0.79496 -0.74487 -0.71250 -0.68522 -0.64424 -0.62507 -0.57511 -0.54257 -0.53046 -0.48890 -0.46664 -0.43978 -0.43239 -0.42762 -0.40795 -0.37884 -0.37882 -0.37383 -0.36772 -0.35629 -0.34859 -0.34100 -0.33406 -0.33086 -0.32698 -0.31562 -0.31151 -0.29149 -0.23082 -0.21117 -0.20184 -0.10150 -0.03857 -0.00671 0.00749 0.06175 0.08019 0.09455 0.10248 0.10891 0.12148 0.12307 0.13277 0.14266 0.14484 0.15410 0.15746 0.16207 0.17229 0.18621 0.20045 0.20420 0.20866 0.22129 0.23019 0.26115 0.26232 0.27619 0.28248 0.28977 0.30537 0.30572 0.31844 0.33494 0.33565 0.34755 0.35343 0.35902 0.37082 0.37964 0.38679 0.39157 0.40618 0.41364 0.42704 0.43186 0.44243 0.45869 0.47242 0.50043 0.52087 0.54112 0.55826 0.58382 0.58433 0.60857 0.62151 0.66906 0.67746 0.70611 0.71964 0.72694 0.77830 0.79072 0.82489 0.83547 0.83953 0.90221 0.92197 0.93677 0.94622 0.94955 0.97828 0.99986 1.02807 1.05251 1.06518 1.08678 1.11160 1.11979 1.13311 1.14711 1.16144 1.19085 1.21989 1.23145 1.25536 1.41598 1.69677 1.72888 1.79975 22.27275 22.49800 22.53222 22.54190 22.59840 22.61368 22.62401 22.65644 22.67934 22.76467 41.50563 41.54927 41.56002 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 C C C C C C C C C C H H H H H H H H H H -0.306415 -0.196850 -0.428733 0.190484 0.048324 0.203441 0.058129 -0.689544 -0.689566 -0.384417 0.167888 -0.203252 -0.325071 0.235962 0.231600 0.241130 0.241130 0.231600 0.235962 0.267805 0.234611 0.256268 0.379514 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 C C C C C C C C C C -0.306415 -0.196850 -0.049220 0.190484 0.048324 0.203441 0.058129 0.019149 0.019125 -0.116611 0.167888 0.031360 -0.068803 0.00000 3.35086878e-02 -6.99034529e-01 -6.02335553e-05 1.58657153e+02 -1.15837180e+00 1.26971684e+02 7.47858103e-03 5.39862918e-03 6.58084831e+01 0.0003 0.0005 0.0007 8.4681 11.0248 13.1437 59.7765 105.4667 176.6266 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 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