Gaussian 09 GINC-KIMIK2033 CBGUSER 000178753 EM64L-G09RevD.01 13-Sep-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 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24871.inp" -scrdir="/scratch/" chk=000178753.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 000178753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 8 3 4 5 6 8 7 10 9 11 7 15 16 12 12 17 13 18 14 19 20 14 21 22 1.2248 1.3468 1.4528 1.4473 1.4466 1.4763 1.4554 1.3376 1.4651 1.3468 1.3431 1.078 1.0777 1.4918 1.3426 1.0862 1.4447 1.089 1.4489 1.0911 1.0839 1.3409 1.0896 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 2 2 9 3 3 7 4 4 6 1 1 3 5 5 12 4 4 13 5 5 14 8 8 9 10 10 14 11 11 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 5 6 8 8 7 10 10 9 11 11 7 15 15 6 16 16 3 12 12 12 17 17 13 18 18 14 19 19 9 20 20 14 21 21 13 22 22 105.5789 121.2478 133.1733 110.785 122.1429 127.072 108.0149 127.0787 124.9064 117.8164 123.0192 119.1644 108.6019 125.098 126.3001 107.0193 126.1036 126.8771 122.5897 121.4147 115.9955 121.916 118.8671 119.2169 127.0133 118.8552 114.1315 129.6461 118.3317 112.0222 120.8814 117.7434 121.3752 129.5815 113.5032 116.9152 130.4877 113.0599 116.4524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 9 9 3 3 15 15 1 1 3 3 5 5 17 17 4 4 18 18 5 5 19 19 10 10 21 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 8 6 8 7 10 7 10 9 11 9 11 7 15 7 15 1 12 1 12 6 16 6 16 13 18 13 18 12 17 12 17 14 19 14 19 4 16 4 16 9 20 9 20 8 20 8 20 14 21 14 21 13 22 13 22 11 22 11 22 0.0038 -179.9923 179.9823 -0.0138 -0.0071 -179.9997 -179.9819 0.0255 -0.0043 -179.9953 179.9673 -0.0237 0.0012 179.9974 179.997 -0.0067 179.9666 0.0129 -0.0288 -179.9826 0.008 179.9993 -179.9992 -0.0079 0.0065 179.9921 -179.9849 0.0007 0.0247 -179.9912 -179.984 0.0002 -0.0071 -179.997 -179.998 0.0121 -0.0056 -179.9968 179.9982 0.007 -179.9471 0.0356 0.0072 179.99 -0.0257 179.9921 179.9902 0.008 -0.0242 179.9851 179.9897 -0.001 0.0188 -179.9799 -179.9908 0.0105 0.005 -179.9963 179.9955 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4783 LenP2D= 17173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.56D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00980 0.01230 0.01528 0.01580 0.01759 0.01810 0.01847 0.01912 0.01958 0.01973 0.02016 0.02102 0.02147 0.02186 0.02244 0.02275 0.02367 0.02440 0.02636 0.13113 0.16000 0.16000 0.16000 0.16000 0.16020 0.16069 0.16214 0.21520 0.22008 0.22362 0.22569 0.23311 0.24094 0.24882 0.25035 0.25249 0.29718 0.32138 0.33953 0.34152 0.34698 0.34805 0.34875 0.34948 0.35282 0.35562 0.35628 0.36012 0.36263 0.36374 0.37498 0.38052 0.39033 0.48158 0.51035 0.54180 0.54943 0.56327 0.57827 0.91759 RFO step: Lambda=-2.30626378D-05 EMin= 9.80247949D-03 1 2 3 0.00135844 0.00000390 0.00000000 0.00000364 0.00000217 0.00000217 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.42258 2.67706 2.81604 2.68890 2.73872 2.76528 2.72890 2.65243 2.78142 2.68769 2.65497 2.06359 2.06256 2.82140 2.59827 2.07448 2.68213 2.07745 2.67262 2.07678 2.07223 2.67440 2.07523 2.07679 1.87419 2.13693 2.27207 1.88863 2.13768 2.25687 1.86014 2.22698 2.19607 2.02702 2.19875 2.05741 1.90465 2.15907 2.21947 1.89717 2.17214 2.21388 2.17813 2.11462 1.99043 2.13587 2.05054 2.09677 2.23095 2.02687 2.02537 2.25347 2.01404 2.01567 2.13844 2.02667 2.11808 2.25232 2.01754 2.01332 2.27342 2.00497 2.00479 -0.00016 3.14135 3.14143 -0.00024 0.00007 -3.14147 -3.14152 0.00012 -0.00039 3.14152 3.14121 -0.00006 0.00020 -3.14158 -3.14130 0.00010 3.14021 0.00093 -0.00148 -3.14076 0.00005 -3.14155 3.14159 -0.00001 -0.00002 3.14155 -3.14156 0.00001 0.00026 -3.14121 3.14156 0.00009 -0.00007 3.14145 -3.14134 0.00018 -0.00015 3.14145 -3.14155 0.00005 -3.14043 0.00150 -0.00106 3.14088 0.00050 -3.14146 -3.14122 0.00001 -0.00006 3.14156 3.14155 -0.00001 0.00010 -3.14155 -3.14142 0.00011 0.00000 -3.14153 3.14157 0.00003 -0.00134 0.00023 -0.00035 -0.00019 -0.00128 0.00025 -0.00077 -0.00005 0.00005 -0.00006 0.00028 -0.00030 -0.00022 -0.00007 -0.00064 -0.00027 -0.00007 -0.00008 0.00015 -0.00012 -0.00031 0.00015 -0.00013 -0.00015 -0.00042 -0.00027 0.00068 0.00024 -0.00047 0.00024 0.00033 -0.00033 0.00000 0.00054 -0.00033 -0.00021 0.00006 0.00032 -0.00039 -0.00022 0.00057 -0.00036 -0.00023 -0.00031 0.00053 -0.00016 0.00012 0.00004 -0.00003 0.00001 0.00003 -0.00006 0.00013 -0.00007 -0.00017 -0.00005 0.00022 0.00010 0.00008 -0.00018 -0.00004 0.00013 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00006 0.00005 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00089 -0.00015 -0.00126 -0.00123 -0.00072 -0.00164 0.00103 0.00023 0.00136 0.00063 -0.00003 -0.00021 -0.00032 -0.00020 -0.00017 -0.00167 -0.00001 -0.00155 -0.00014 -0.00014 0.00138 -0.00012 -0.00006 -0.00046 0.00030 0.00016 -0.00001 -0.00095 0.00096 0.00042 -0.00050 0.00008 0.00043 0.00027 -0.00070 0.00002 0.00010 -0.00013 0.00003 0.00045 -0.00048 0.00008 -0.00090 0.00082 -0.00050 0.00057 -0.00006 0.00035 -0.00114 0.00079 -0.00021 -0.00111 0.00132 -0.00010 0.00011 0.00000 0.00004 0.00096 -0.00100 -0.00010 0.00122 -0.00111 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00005 0.00003 -0.00017 0.00012 -0.00019 0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00014 0.00018 -0.00014 -0.00010 0.00006 0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00166 0.00034 -0.00060 0.00015 -0.00266 0.00118 -0.00120 -0.00037 -0.00004 -0.00053 0.00047 -0.00074 -0.00036 -0.00004 -0.00093 -0.00061 0.00073 -0.00017 0.00118 -0.00021 -0.00072 -0.00015 -0.00025 -0.00035 -0.00129 -0.00109 0.00237 0.00075 -0.00112 0.00037 0.00113 -0.00108 -0.00005 0.00188 -0.00133 -0.00055 0.00037 0.00198 -0.00235 -0.00096 0.00315 -0.00219 -0.00089 -0.00072 0.00163 -0.00055 0.00018 0.00037 -0.00033 0.00055 -0.00021 -0.00011 0.00126 -0.00115 -0.00074 -0.00063 0.00137 0.00050 0.00008 -0.00058 -0.00002 0.00008 -0.00005 0.00079 0.00110 0.00066 0.00097 -0.00048 -0.00050 -0.00034 -0.00037 0.00154 0.00040 0.00138 0.00024 -0.00082 -0.00016 -0.00116 -0.00049 0.00567 -0.00368 0.00605 -0.00330 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00105 -0.00153 -0.00001 -0.00048 0.00021 0.00044 -0.00095 -0.00072 0.00051 0.00049 -0.00018 -0.00020 -0.00481 -0.00610 0.00416 0.00288 -0.00193 -0.00058 -0.00144 -0.00009 0.00022 0.00010 0.00019 0.00006 -0.00035 -0.00014 -0.00059 -0.00037 0.00002 -0.00020 0.00014 -0.00007 -0.00094 0.00122 -0.00075 -0.00112 -0.00389 0.00047 -0.00283 0.00065 0.00019 0.00083 0.00110 -0.00077 -0.00057 -0.00036 -0.00113 -0.00078 -0.00094 -0.00017 -0.00038 -0.00036 -0.00086 0.00123 -0.00037 -0.00041 -0.00174 -0.00079 0.00253 0.00074 -0.00207 0.00133 0.00155 -0.00158 0.00004 0.00230 -0.00106 -0.00125 0.00039 0.00208 -0.00248 -0.00093 0.00360 -0.00267 -0.00082 -0.00164 0.00244 -0.00105 0.00075 0.00030 0.00002 -0.00060 0.00058 -0.00032 0.00015 0.00017 -0.00084 -0.00052 0.00137 0.00054 0.00103 -0.00158 -0.00012 0.00129 -0.00117 0.00077 0.00106 0.00065 0.00094 -0.00047 -0.00050 -0.00035 -0.00037 0.00148 0.00039 0.00134 0.00025 -0.00080 -0.00015 -0.00111 -0.00047 0.00550 -0.00356 0.00586 -0.00321 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00101 -0.00148 -0.00002 -0.00048 0.00020 0.00042 -0.00090 -0.00068 0.00049 0.00048 -0.00018 -0.00020 -0.00467 -0.00591 0.00403 0.00278 -0.00187 -0.00055 -0.00139 -0.00008 0.00022 0.00010 0.00019 0.00007 -0.00035 -0.00014 -0.00057 -0.00036 0.00002 -0.00019 0.00014 -0.00007 2.42163 2.67828 2.81529 2.68778 2.73483 2.76575 2.72606 2.65308 2.78161 2.68852 2.65607 2.06282 2.06198 2.82104 2.59714 2.07370 2.68119 2.07728 2.67225 2.07642 2.07137 2.67563 2.07486 2.07638 1.87244 2.13614 2.27460 1.88937 2.13561 2.25820 1.86169 2.22539 2.19610 2.02932 2.19769 2.05617 1.90504 2.16115 2.21699 1.89624 2.17574 2.21120 2.17731 2.11298 1.99287 2.13482 2.05129 2.09708 2.23096 2.02628 2.02595 2.25315 2.01419 2.01584 2.13759 2.02615 2.11944 2.25286 2.01858 2.01175 2.27330 2.00626 2.00363 0.00061 -3.14078 -3.14110 0.00070 -0.00040 3.14122 3.14132 -0.00025 0.00109 -3.14127 -3.14064 0.00018 -0.00060 3.14145 3.14077 -0.00036 -3.13747 -0.00263 0.00437 3.13921 0.00003 -3.14155 -3.14159 0.00002 -0.00001 -3.14159 -3.14157 0.00003 -0.00075 3.14050 3.14154 -0.00039 0.00013 -3.14131 3.14094 -0.00050 0.00034 -3.14126 3.14145 -0.00015 3.13808 -0.00441 0.00297 -3.13953 -0.00137 3.14117 3.14057 -0.00007 0.00016 -3.14153 -3.14144 0.00006 -0.00025 3.14150 3.14119 -0.00025 0.00002 3.14146 -3.14148 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001342 0.000261 0.006491 0.001358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.442963e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 13 13 14 8 3 4 5 6 8 7 10 9 11 7 15 16 12 12 17 13 18 14 19 20 14 21 22 1.282 1.4166 1.4902 1.4229 1.4493 1.4633 1.4441 1.4036 1.4719 1.4223 1.405 1.092 1.0915 1.493 1.3749 1.0978 1.4193 1.0993 1.4143 1.099 1.0966 1.4152 1.0982 1.099 -DE/DX = -0.0013|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 3 3 4 2 2 6 2 2 7 2 2 9 3 3 7 4 4 6 1 1 3 5 5 12 4 4 13 5 5 14 8 8 9 10 10 14 11 11 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 5 5 6 8 8 7 10 10 9 11 11 7 15 15 6 16 16 3 12 12 12 17 17 13 18 18 14 19 19 9 20 20 14 21 21 13 22 22 107.383 122.437 130.18 108.2106 122.4803 129.309 106.5782 127.5964 125.8254 116.1396 125.9792 117.8812 109.1284 123.7056 127.166 108.6997 124.4544 126.8459 124.7976 121.159 114.0432 122.3764 117.4873 120.1363 127.8239 116.1312 116.0449 129.1146 115.3958 115.4896 122.5234 116.1197 121.3568 129.0485 115.5967 115.3548 130.2575 114.8763 114.8663 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 D59 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 10 10 2 2 7 7 2 2 11 11 2 2 9 9 3 3 15 15 1 1 3 3 5 5 17 17 4 4 18 18 5 5 19 19 10 10 21 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 8 6 8 7 10 7 10 9 11 9 11 7 15 7 15 1 12 1 12 6 16 6 16 13 18 13 18 12 17 12 17 14 19 14 19 4 16 4 16 9 20 9 20 8 20 8 20 14 21 14 21 13 22 13 22 11 22 11 -0.0094 -180.0141 -180.0091 -0.0139 0.0042 180.0071 180.0039 0.0068 -0.0223 -180.004 -180.022 -0.0037 0.0114 180.0008 180.0166 0.006 -180.0791 0.0533 -0.0849 180.0475 0.0028 -179.9975 -180.0 -0.0003 -0.0014 -180.0026 -179.998 0.0008 0.015 180.0219 179.9982 0.0052 -0.004 -180.0081 180.0146 0.0105 -0.0086 -180.0083 180.0024 0.0027 180.0664 0.0861 -0.0607 -180.041 0.0284 180.0078 180.0213 0.0007 -0.0034 -180.0019 -180.0022 -0.0007 0.0058 180.0025 180.0098 0.0066 0.0002 180.0034 -180.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585537 0.000000 2.372183 1.346849 0.000000 4.594761 1.452834 2.230641 0.000000 4.107881 1.447337 2.435403 2.661378 0.000000 3.010501 2.299909 1.446635 2.250877 3.677592 0.000000 4.292644 2.353054 2.266321 1.455426 3.784493 1.343088 0.000000 1.224802 2.471641 1.476256 3.658179 2.883085 2.616648 3.694797 0.000000 3.574588 2.494068 2.833361 3.913267 1.465115 4.271702 4.769789 2.466600 0.000000 5.902091 2.498610 3.529928 1.337569 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0.000000 7.703015 4.228144 5.634593 4.246293 3.479451 6.366646 5.684912 6.423028 4.591020 3.476862 2.125009 5.880376 2.125722 1.098992 7.457803 6.304193 4.588158 4.265662 2.349544 6.748719 2.347622 0.000000 1.2786170 0.6460399 0.4291869 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 5050 NPrTT= 26424 LenC2= 4771 LenP2D= 17058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.94D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -574.383821199126 -574.339776563479 0.044044635647 -574.148025800909 0.191750762570 -574.495599069984 -0.347573269075 -574.486149857754 0.009449212230 -574.573756283500 -0.087606425746 -574.583194554636 -0.009438271135 -574.586735015076 -0.003540460440 -574.587236152777 -0.000501137701 -574.587294464474 -0.000058311697 -574.587321906470 -0.000027441996 -574.587323317049 -0.000001410579 -574.587446862701 -0.000123545652 -574.587446996338 -0.000000133637 -574.587446994345 0.000000001994 -574.587447059617 -0.000000065273 -574.587447076313 -0.000000016696 -574.587447077584 -0.000000001271 -574.587447077617 -0.000000000033 -574.587447077619 -0.000000000003 -574.587447078 20 5.728503555874e+02 -2.907353356979e+03 9.748351161870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27979133e+00 5.97551366e-01 1.11459812e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.071047601 -0.026679723 0.000000868 0.020355738 0.030926780 -0.000017561 -0.062245973 0.001869464 0.000036725 -0.014405599 -0.014238959 0.000013114 -0.032204905 -0.028597139 -0.000018850 -0.040206793 0.004704398 0.000014756 0.035479599 -0.004025948 -0.000021979 0.054010573 0.016960534 -0.000051361 0.020228655 0.004771097 0.000029543 0.054767332 0.010699090 0.000016581 0.061020055 0.020243693 0.000009363 -0.014136963 -0.015284316 0.000017911 0.010380016 -0.057479392 -0.000017571 -0.025357965 0.054238434 0.000005321 -0.009423816 -0.002802122 -0.000000454 0.006115405 -0.007100233 0.000000975 0.005484002 0.006961353 -0.000006061 0.001407386 -0.006755086 -0.000005005 -0.003293621 0.005886229 -0.000005366 -0.008246850 0.002235883 -0.000001210 0.006447928 0.000177775 0.000002818 0.004873397 0.003288187 -0.000002555 0.071047601 0.023030470 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.614242539272 -574.614479916403 -0.000237377131 -574.614177066836 0.000302849568 -574.614564325698 -0.000387258863 -574.614589326593 -0.000025000894 -574.614590428612 -0.000001102020 -574.614670871656 -0.000080443044 -574.614670649400 0.000000222256 -574.614670970057 -0.000000320657 -574.614671012169 -0.000000042111 -574.614671071678 -0.000000059510 -574.614671077844 -0.000000006165 -574.614671078337 -0.000000000493 -574.614671078350 -0.000000000013 -574.614671078353 -0.000000000003 -574.614671078 15 5.717171343319e+02 -2.878853110253e+03 9.612229708375e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.733343 -9.973913 -9.953096 -9.944991 -9.944948 -9.941692 -9.940993 -9.940797 -9.931170 -9.927585 -9.921391 -9.919384 -9.909122 -9.907635 -0.921042 -0.822214 -0.774128 -0.763440 -0.709704 -0.687735 -0.663064 -0.617470 -0.600253 -0.550776 -0.535000 -0.513593 -0.494372 -0.459048 -0.439149 -0.431547 -0.414117 -0.404184 -0.381516 -0.375412 -0.367717 -0.353854 -0.343989 -0.342427 -0.338796 -0.321804 -0.319761 -0.310703 -0.297807 -0.252183 -0.220730 -0.197791 -0.188041 -0.135521 -0.106665 -0.043571 -0.011834 0.038217 0.058087 0.065608 0.098897 0.100860 0.111757 0.121190 0.123024 0.127218 0.150588 0.160256 0.164372 0.173675 0.178461 0.183462 0.205695 0.217337 0.225414 0.237991 0.241162 0.263502 0.272191 0.280469 0.281396 0.288976 0.306559 0.309157 0.319487 0.325226 0.328436 0.335562 0.340665 0.345920 0.355274 0.359761 0.364116 0.369156 0.370666 0.384344 0.388958 0.394672 0.405374 0.412499 0.433414 0.448739 0.452748 0.468327 0.470688 0.490932 0.501143 0.509766 0.530925 0.539058 0.566901 0.569309 0.598426 0.604515 0.619036 0.639659 0.656369 0.674395 0.727942 0.734814 0.754629 0.784383 0.787289 0.803353 0.831796 0.866762 0.897493 0.927560 0.931837 0.953300 0.967030 0.976995 0.985505 0.993171 1.014654 1.076918 1.094465 1.110934 1.156486 1.166223 1.175529 1.217826 1.245183 1.298817 1.396802 1.402021 1.463672 1.708369 22.222808 22.458562 22.496837 22.541033 22.553604 22.572851 22.616908 22.652576 22.673746 22.710120 22.735803 22.749863 22.796185 41.572664 29.117641 15.955768 15.953856 15.954335 15.955527 15.955736 15.954339 15.953824 15.954304 15.951231 15.954187 15.954983 15.954671 15.951562 2.594729 1.506436 1.522426 1.555216 1.609175 1.674508 1.631458 1.611698 1.643133 1.513027 1.386365 1.351504 1.421831 1.248714 1.282548 1.271626 1.311209 1.573030 0.949130 1.390828 1.471373 1.431831 1.473073 1.843616 1.209884 1.578163 1.018821 1.649978 1.302156 1.166842 1.354018 1.416117 2.372139 1.462067 1.508178 1.605233 1.578618 1.699420 1.632194 1.152211 1.237859 1.252355 1.196006 1.254610 1.964024 1.239651 1.270433 1.452526 1.382408 1.296622 1.170878 1.598107 1.040172 1.325088 1.329689 1.265414 1.320318 1.612570 1.295883 1.308923 1.708679 1.504319 1.476562 2.252680 1.446649 1.409727 1.959522 2.108170 2.017486 2.397530 1.360419 1.402564 1.737908 1.908231 1.500040 2.319403 1.995744 1.440694 2.110512 2.032870 1.520014 1.496126 2.207514 2.176555 1.520196 2.012263 1.524886 2.079430 2.407780 2.507408 2.574548 1.530396 2.827400 3.012105 2.643412 2.674918 2.400432 1.901137 2.735766 2.176359 2.422657 2.183673 2.642108 2.312369 2.496598 2.444967 2.767481 2.727751 2.886821 2.795752 2.929607 2.950689 2.904431 2.986006 2.842704 2.917817 2.794227 2.786988 2.567024 2.786487 2.887896 2.635612 3.102886 2.776934 2.837830 2.831530 2.897240 5.194180 57.417231 57.408600 57.404575 57.403831 57.400821 57.407993 57.406596 57.401931 57.401291 57.396539 57.389171 57.383790 57.390350 105.842797 5.717171343319D+02 PT585S 2017-09-13T05:45:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C H H H H H H H H -0.198038 -0.067441 0.111730 0.547740 0.574747 -0.383651 -0.462637 -0.030626 -0.367973 -0.466637 -0.451079 -0.349128 -0.210110 -0.195366 0.281302 0.262959 0.240395 0.242778 0.229426 0.261718 0.216713 0.213178 0.00000 -9.94169 -9.94099 -9.94080 -9.93117 -9.92759 -9.92139 -9.91938 -9.90912 -9.90763 -0.92104 -0.82221 -0.77413 -0.76344 -0.70970 -0.68773 -0.66306 -0.61747 -0.60025 -0.55078 -0.53500 -0.51359 -0.49437 -0.45905 -0.43915 -0.43155 -0.41412 -0.40418 -0.38152 -0.37541 -0.36772 -0.35385 -0.34399 -0.34243 -0.33880 -0.32180 -0.31976 -0.31070 -0.29781 -0.25218 -0.22073 -0.19779 -0.18804 -0.13552 -0.10667 -0.04357 -0.01183 0.03822 0.05809 0.06561 0.09890 0.10086 0.11176 0.12119 0.12302 0.12722 0.15059 0.16026 0.16437 0.17368 0.17846 0.18346 0.20569 0.21734 0.22541 0.23799 0.24116 0.26350 0.27219 0.28047 0.28140 0.28898 0.30656 0.30916 0.31949 0.32523 0.32844 0.33556 0.34066 0.34592 0.35527 0.35976 0.36412 0.36916 0.37067 0.38434 0.38896 0.39467 0.40537 0.41250 0.43341 0.44874 0.45275 0.46833 0.47069 0.49093 0.50114 0.50977 0.53092 0.53906 0.56690 0.56931 0.59843 0.60451 0.61904 0.63966 0.65637 0.67440 0.72794 0.73481 0.75463 0.78438 0.78729 0.80335 0.83180 0.86676 0.89749 0.92756 0.93184 0.95330 0.96703 0.97700 0.98551 0.99317 1.01465 1.07692 1.09446 1.11093 1.15649 1.16622 1.17553 1.21783 1.24518 1.29882 1.39680 1.40202 1.46367 1.70837 22.22281 22.45856 22.49684 22.54103 22.55360 22.57285 22.61691 22.65258 22.67375 22.71012 22.73580 22.74986 22.79619 41.57266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73334 -9.97391 -9.95310 -9.94499 -9.94495 -9.94169 -9.94099 -9.94080 -9.93117 -9.92759 -9.92139 -9.91938 -9.90912 -9.90763 -0.92104 -0.82221 -0.77413 -0.76344 -0.70970 -0.68773 -0.66306 -0.61747 -0.60025 -0.55078 -0.53500 -0.51359 -0.49437 -0.45905 -0.43915 -0.43155 -0.41412 -0.40418 -0.38152 -0.37541 -0.36772 -0.35385 -0.34399 -0.34243 -0.33880 -0.32180 -0.31976 -0.31070 -0.29781 -0.25218 -0.22073 -0.19779 -0.18804 -0.13552 -0.10667 -0.04357 -0.01183 0.03822 0.05809 0.06561 0.09890 0.10086 0.11176 0.12119 0.12302 0.12722 0.15059 0.16026 0.16437 0.17368 0.17846 0.18346 0.20569 0.21734 0.22541 0.23799 0.24116 0.26350 0.27219 0.28047 0.28140 0.28898 0.30656 0.30916 0.31949 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13255 0.85914 0.97637 0.86681 1.07263 1.31474 0.96724 0.24448 0.43173 0.36386 1.17431 0.81364 0.74720 0.51296 0.91699 0.90893 0.78971 -0.01301 -0.03897 0.22377 1.17430 0.81380 0.74722 0.46418 0.91197 0.90326 0.81261 -0.18240 -0.06628 0.25156 1.17443 0.81378 0.76409 0.41391 0.92831 0.90893 0.74217 -0.16710 -0.27526 0.20999 1.17440 0.81378 0.76314 0.44243 0.92497 0.93106 0.73284 -0.10470 -0.39794 0.19512 1.17447 0.81397 0.76090 0.57634 0.94725 0.92188 0.70544 0.15173 0.12307 0.21287 1.17435 0.81411 0.74663 0.56059 0.90404 0.92471 0.79378 0.13007 0.15921 0.26934 1.17454 0.81383 0.78382 0.35120 0.87482 0.91525 0.71150 0.07245 0.15080 0.18436 1.17441 0.81398 0.75635 0.54092 0.92066 0.93386 0.74779 0.08909 0.14826 0.25271 1.17443 0.81394 0.75893 0.57578 0.93594 0.94350 0.71673 0.05949 0.21146 0.23054 1.17440 0.81397 0.75559 0.56224 0.91690 0.94305 0.74336 0.06183 0.18021 0.25156 1.17447 0.81396 0.75970 0.57890 0.94907 0.91502 0.71810 0.09288 0.10063 0.22644 1.17442 0.81409 0.75681 0.52702 0.94165 0.91091 0.74531 0.12576 -0.02524 0.24286 1.17444 0.81406 0.75856 0.53010 0.93503 0.92783 0.72883 0.06559 0.01388 0.22958 0.51082 0.21412 0.51285 0.23235 0.51431 0.25560 0.51472 0.24732 0.51577 0.25844 0.51000 0.23551 0.51535 0.27043 0.51567 0.27321 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C H H H H H H H H -0.229546 -0.035528 0.169778 0.486748 0.524906 -0.387935 -0.476823 -0.032572 -0.378051 -0.420733 -0.403126 -0.329171 -0.213593 -0.177906 0.275061 0.254804 0.230086 0.237963 0.225797 0.254488 0.214229 0.211123 0.00000 2.49747029e+00 5.84345060e-01 2.65291461e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3479 1.4853 0.0007 6.5194 -85.7718 -64.9101 -85.1108 -3.0866 -0.0044 -0.0011 -7.1742 13.6874 -6.5132 -3.0866 -0.0044 -0.0011 117.9522 2.5128 -0.0033 2.3100 11.8116 0.0115 -7.4829 -0.8187 -0.0090 0.0050 -2225.0445 -1018.9345 -93.6233 -44.9592 -0.0562 -5.2488 -0.0207 -0.0009 -0.0110 -464.6012 -387.0350 -237.0432 -0.0106 0.0060 -0.6700 0 -574.6146711 7.614E-9 5.58E-4 -5.3338734,10.1762759,-4.8424025,-2.2948149,-0.0032709,-0.0008538 C01 [X(C13H8O1)] 2.4974703 0.5843451 0.0002653 @ 0.001251890 0.000481114 0.000100653 0.001496894 0.000566904 0.000022391 -0.000010906 -0.002237198 0.000071753 -0.001425998 -0.000640983 -0.000001014 -0.000815685 -0.000383280 -0.000012568 -0.000861332 0.001546234 0.000025244 0.001510126 0.000192146 -0.000010442 -0.000801852 0.000093309 -0.000292921 -0.000314464 0.000290002 -0.000000005 0.000069004 0.000076863 -0.000000633 -0.000327539 0.000125661 -0.000002716 0.000054405 0.000585933 0.000114932 -0.000005375 -0.000344208 0.000000569 0.000255142 0.000342106 0.000000012 0.000447245 -0.000092700 -0.000001185 -0.000495727 0.000035889 -0.000004438 -0.000081974 -0.000265060 -0.000009730 -0.000047128 0.000070280 0.000000982 0.000092630 -0.000121983 0.000003188 0.000165989 -0.000292894 -0.000003999 -0.000106910 0.000148709 -0.000000296 -0.000048433 -0.000176842 0.000000225 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000178753 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C13H8O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25263.inp" -scrdir="/scratch/" chk=000178753-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 000178753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002247 0.000555 0.008547 0.002048 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.903441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.2983130191 156 368 156 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713276 0.000000 2.434317 1.416638 0.000000 4.771701 1.490182 2.342838 0.000000 4.247444 1.422903 2.488752 2.642234 0.000000 3.113794 2.321739 1.449270 2.315200 3.684474 0.000000 4.451224 2.352440 2.325663 1.444070 3.749735 1.404950 0.000000 1.281973 2.524802 1.463325 3.750649 2.965852 2.632244 3.754519 0.000000 3.670880 2.456906 2.833982 3.904969 1.471865 4.263336 4.745116 2.515342 0.000000 6.141285 2.596718 3.707165 1.403607 3.264656 3.670443 2.535393 5.058555 4.707982 0.000000 5.666135 2.534828 3.823160 3.219948 1.422265 4.850343 4.581423 4.385547 2.479339 3.223402 0.000000 2.419346 2.837372 2.480058 4.307227 2.494833 3.887538 4.750081 1.493019 1.374944 5.395578 3.755524 0.000000 6.896702 3.183698 4.532960 2.535337 3.226201 4.841103 3.870755 5.694836 4.677196 1.419322 2.567098 5.665665 0.000000 6.705232 3.150912 4.564500 3.171644 2.561456 5.267659 4.615001 5.433705 3.843029 2.558942 1.414292 5.040658 1.415230 0.000000 3.007558 3.364656 2.247070 3.376066 4.670411 1.092006 2.240554 2.990657 5.052844 4.690310 5.899332 4.425849 5.910650 6.358820 0.000000 5.350347 3.406546 3.384179 2.249449 4.771458 2.237022 1.091457 4.777044 5.826631 2.892930 5.469389 5.832741 4.311178 5.288728 2.719170 0.000000 4.563542 3.443280 3.931578 4.820548 2.205223 5.357590 5.777514 3.510379 1.097769 5.438064 2.658789 2.147359 5.148378 4.069401 6.148212 6.846596 0.000000 6.862713 3.538608 4.454549 2.130225 4.346275 4.082157 2.739205 5.879345 5.772175 1.099340 4.300329 6.373917 2.143180 3.486943 4.979096 2.656937 6.530918 0.000000 6.160666 3.471037 4.625834 4.304383 2.138057 5.786763 5.636907 4.913196 2.600221 4.296704 1.098984 3.974433 3.484738 2.132076 6.798458 6.552380 2.302521 5.357439 0.000000 2.641492 3.933737 3.464378 5.399998 3.496189 4.802659 5.776465 2.207520 2.159190 6.488400 4.638157 1.096577 6.708365 5.987309 5.188887 6.846838 2.496744 7.470480 4.661470 0.000000 7.975150 4.266410 5.589268 3.463168 4.298242 5.774601 4.670977 6.784857 5.731042 2.137106 3.482640 6.756005 1.098165 2.130702 6.815598 4.914578 6.126282 2.376462 4.257423 7.790313 0.000000 7.703016 4.228144 5.634593 4.246294 3.479452 6.366645 5.684912 6.423028 4.591021 3.476862 2.125010 5.880377 2.125722 1.098992 7.457804 6.304194 4.588159 4.265662 2.349544 6.748719 2.347622 0.000000 C13H8O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,10,11,7,9,6,12,4,5,3,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:22O1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;s2;s2;s3;s4s6;s1s3;s5;s4;s5;s8s9;s10;s11s13;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2786169 0.6460398 0.4291869 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= 5050 NPrTT= 26424 LenC2= 4771 LenP2D= 17058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.94D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -574.427857957330 -574.363996908515 0.063861048815 -574.201594947285 0.162401961230 -574.500810835826 -0.299215888541 -574.540281472065 -0.039470636239 -574.608747820548 -0.068466348484 -574.609732694790 -0.000984874241 -574.613725250042 -0.003992555252 -574.614389918169 -0.000664668127 -574.614499390110 -0.000109471941 -574.614579588194 -0.000080198085 -574.614583717162 -0.000004128968 -574.614584614508 -0.000000897346 -574.614667980251 -0.000083365742 -574.614667931452 0.000000048799 -574.614667940826 -0.000000009374 -574.614668154846 -0.000000214020 -574.614668158388 -0.000000003542 -574.614668158713 -0.000000000325 -574.614668158780 -0.000000000068 -574.614668158783 -0.000000000003 -574.614668158778 0.000000000005 -574.614668159 22 5.717171480055e+02 -2.878853080450e+03 9.612229512665e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.42D-15 1.45D-09 XBig12= 2.08D+03 3.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.42D-15 1.45D-09 XBig12= 5.70D+02 4.72D+00. 66 vectors produced by pass 2 Test12= 7.42D-15 1.45D-09 XBig12= 3.81D+00 2.45D-01. 66 vectors produced by pass 3 Test12= 7.42D-15 1.45D-09 XBig12= 4.13D-03 7.26D-03. 56 vectors produced by pass 4 Test12= 7.42D-15 1.45D-09 XBig12= 5.80D-07 6.94D-05. 12 vectors produced by pass 5 Test12= 7.42D-15 1.45D-09 XBig12= 6.21D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.45D-09 XBig12= 6.93D-15 9.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.448 -8.525 173.033 -0.003 0.003 52.861 843.905 -83.797 431.946 -0.039 0.022 79.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.200S 2017-09-13T05:53:03.000+02:00 -18.73334 -9.97391 -9.95310 -9.94499 -9.94495 -9.94169 -9.94099 -9.94080 -9.93117 -9.92759 -9.92139 -9.91938 -9.90912 -9.90763 -0.92104 -0.82221 -0.77413 -0.76344 -0.70970 -0.68773 -0.66306 -0.61747 -0.60025 -0.55078 -0.53500 -0.51359 -0.49437 -0.45905 -0.43915 -0.43155 -0.41412 -0.40418 -0.38152 -0.37541 -0.36772 -0.35385 -0.34399 -0.34243 -0.33880 -0.32180 -0.31976 -0.31070 -0.29781 -0.25218 -0.22073 -0.19779 -0.18804 -0.13552 -0.10666 -0.04357 -0.01183 0.03822 0.05809 0.06561 0.09890 0.10086 0.11176 0.12119 0.12302 0.12722 0.15059 0.16026 0.16437 0.17367 0.17846 0.18346 0.20569 0.21734 0.22542 0.23799 0.24116 0.26350 0.27218 0.28047 0.28140 0.28898 0.30656 0.30916 0.31949 0.32522 0.32843 0.33556 0.34066 0.34592 0.35527 0.35976 0.36412 0.36915 0.37067 0.38435 0.38895 0.39468 0.40537 0.41250 0.43341 0.44873 0.45275 0.46833 0.47069 0.49093 0.50114 0.50977 0.53093 0.53906 0.56690 0.56931 0.59843 0.60452 0.61903 0.63966 0.65637 0.67439 0.72794 0.73482 0.75464 0.78438 0.78729 0.80335 0.83180 0.86676 0.89749 0.92756 0.93184 0.95329 0.96703 0.97700 0.98551 0.99317 1.01466 1.07690 1.09447 1.11093 1.15648 1.16622 1.17553 1.21783 1.24518 1.29882 1.39680 1.40202 1.46367 1.70837 22.22281 22.45856 22.49684 22.54103 22.55360 22.57285 22.61691 22.65258 22.67375 22.71012 22.73580 22.74986 22.79618 41.57267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C H H H H H H H H -0.229541 -0.035615 0.169831 0.486773 0.524945 -0.387922 -0.476843 -0.032598 -0.378043 -0.420736 -0.403146 -0.329162 -0.213599 -0.177890 0.275056 0.254809 0.230086 0.237961 0.225799 0.254489 0.214226 0.211117 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.229541 -0.035615 0.169831 0.486773 0.524945 -0.112866 -0.222033 -0.032598 -0.147957 -0.182775 -0.177347 -0.074673 0.000627 0.033228 0.00000 2.50539877e+00 -5.49345984e-01 -2.66042340e-04 2.46448044e+02 -8.52497149e+00 1.73033342e+02 -3.07853005e-03 3.25140135e-03 5.28611681e+01 -6.7291 -0.0005 0.0005 0.0005 1.3598 9.9240 90.3444 142.4371 204.0470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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