Gaussian 09 GINC-KIMIK2100 CBGUSER 000000289 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15054.inp" -scrdir="/scratch/" chk=000000289.chk nprocshared=8 mem=21GB #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 000000289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1.3623 0.973 1.3623 0.9726 1.3947 1.395 1.3949 1.3949 1.0866 1.3949 1.0867 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 108.3077 109.004 120.5675 119.4308 120.0016 120.5536 119.4437 120.0027 119.9921 120.3748 119.6331 120.0028 120.7737 119.2235 120.0063 120.0004 119.9933 119.9945 120.0111 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 4 4 10 10 5 5 11 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 3 6 2 6 2 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 0.0243 179.976 -179.9967 0.0032 -0.0439 179.9562 -179.9954 0.0047 -179.952 0.0263 0.0 179.9783 -179.9999 0.0027 0.0 -179.9974 -0.0095 179.9987 -179.988 0.0202 -0.0095 -179.9973 179.9879 0.0001 0.0142 -179.998 -179.9939 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1795 LenP2D= 6924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.53D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02164 0.02190 0.02191 0.14429 0.16000 0.16000 0.16064 0.16145 0.17097 0.20228 0.22054 0.24469 0.25034 0.25557 0.35084 0.35222 0.35268 0.35306 0.39934 0.42524 0.42656 0.46442 0.46691 0.48850 0.51585 0.52756 0.52942 0.55658 RFO step: Lambda=-3.57986013D-06. 1 2 3 0.00103426 0.00000124 0.00000000 0.00000093 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.64489 1.87760 2.67513 1.86459 2.68437 2.66085 2.65925 2.67291 2.06760 2.67606 2.07468 2.67305 2.06914 2.06859 1.89706 1.95420 2.09833 2.09557 2.08929 1.98539 2.18865 2.10914 2.08873 2.06910 2.12535 2.08220 2.09786 2.10312 2.10242 2.08495 2.09582 2.09458 2.08788 2.10072 0.00004 -3.14157 -3.14155 0.00002 -0.00003 3.14158 3.14158 0.00001 -3.14157 0.00001 0.00001 3.14159 -3.14158 0.00002 -0.00001 3.14159 -0.00002 3.14159 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00001 0.00002 -3.14158 -3.14159 0.00000 -0.00039 -0.00002 0.00066 -0.00013 0.00029 -0.00022 -0.00018 0.00036 -0.00008 0.00037 -0.00015 -0.00047 -0.00005 0.00000 -0.00001 0.00004 -0.00020 0.00032 -0.00012 0.00018 -0.00037 0.00020 -0.00006 0.00020 -0.00013 -0.00017 0.00034 -0.00017 0.00015 -0.00002 -0.00013 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00031 0.00046 0.00089 0.00007 -0.00003 -0.00022 -0.00093 -0.00006 -0.00013 0.00008 -0.00027 -0.00062 -0.00007 -0.00009 -0.00029 -0.00034 -0.00071 0.00078 -0.00007 -0.00100 0.00043 0.00057 -0.00038 0.00001 0.00037 -0.00060 0.00039 0.00021 0.00016 0.00009 -0.00024 0.00033 -0.00022 -0.00011 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00092 -0.00024 0.00119 -0.00024 0.00086 -0.00042 0.00001 0.00091 -0.00012 0.00092 -0.00029 -0.00074 -0.00009 0.00009 -0.00058 0.00035 -0.00055 0.00095 -0.00040 0.00089 -0.00163 0.00074 -0.00027 0.00125 -0.00099 -0.00061 0.00196 -0.00135 0.00065 -0.00005 -0.00060 -0.00011 0.00007 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00061 0.00021 0.00209 -0.00017 0.00084 -0.00064 -0.00092 0.00084 -0.00025 0.00100 -0.00057 -0.00135 -0.00016 -0.00001 -0.00087 0.00001 -0.00126 0.00174 -0.00047 -0.00011 -0.00119 0.00131 -0.00065 0.00126 -0.00061 -0.00121 0.00235 -0.00114 0.00081 0.00003 -0.00084 0.00022 -0.00015 -0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 2.64428 1.87782 2.67722 1.86442 2.68521 2.66021 2.65833 2.67376 2.06735 2.67706 2.07411 2.67170 2.06897 2.06859 1.89619 1.95421 2.09707 2.09730 2.08882 1.98528 2.18746 2.11045 2.08808 2.07036 2.12474 2.08099 2.10022 2.10197 2.10323 2.08498 2.09498 2.09480 2.08773 2.10065 0.00001 -3.14157 -3.14158 0.00002 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000665 0.000177 0.004875 0.001034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.497360e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 4 5 5 6 6 7 7 8 3 13 4 14 4 5 6 7 9 8 10 8 11 12 1.3996 0.9936 1.4156 0.9867 1.4205 1.4081 1.4072 1.4144 1.0941 1.4161 1.0979 1.4145 1.0949 1.0947 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 3 4 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 14 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 108.6933 111.9675 120.2253 120.0671 119.7076 113.7547 125.4004 120.8449 119.6753 118.5509 121.7738 119.3015 120.1988 120.4997 120.4599 119.4587 120.0815 120.0108 119.6267 120.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 14 14 1 1 5 5 1 1 4 4 2 2 3 3 3 3 9 9 4 4 10 10 5 5 11 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 3 6 2 6 2 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 0.0021 -179.9988 -179.9978 0.001 -0.0017 -180.0005 -180.0008 0.0003 180.0011 0.0007 0.0003 -180.0002 180.001 0.0009 -0.0003 -180.0004 -0.001 -180.0003 -180.0005 0.0002 -0.0004 -179.9998 -180.0003 0.0003 0.001 180.0004 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.780000 0.000000 1.362264 2.394316 0.000000 2.394452 1.362299 1.394700 0.000000 2.381005 3.663991 1.394959 2.415935 0.000000 3.663980 2.381105 2.415862 1.394859 2.789700 0.000000 3.655218 4.151886 2.416000 2.789631 1.394909 2.415848 0.000000 4.151973 3.655316 2.789754 2.416000 2.416035 1.394859 1.394800 0.000000 2.625627 4.548742 2.158609 3.403144 1.086623 3.876306 2.150678 3.398242 0.000000 4.552757 2.632681 3.405785 2.162788 3.876328 1.086699 3.395364 2.146304 4.962906 0.000000 4.532070 5.237965 3.400253 3.875714 2.154148 3.400049 1.086084 2.153975 2.475233 4.290093 0.000000 5.238088 4.532273 3.875874 3.400320 3.400238 2.154247 2.154016 1.086120 4.294078 2.468661 2.480700 0.000000 0.973007 2.262022 1.906629 2.393283 3.179980 3.781159 4.322220 4.557922 3.569049 4.497856 5.285300 5.626483 0.000000 3.737979 0.972608 3.193696 1.914351 4.330199 2.383024 4.556755 3.772127 5.299525 2.205353 5.624103 4.473025 3.229034 0.000000 3.2946569 2.2842984 1.3489944 -9.89860 -9.89835 -9.89704 -1.01102 -0.98155 -0.78151 -0.68237 -0.67728 -0.59052 -0.55715 -0.51661 -0.48741 -0.43902 -0.41785 -0.39188 -0.39014 -0.35538 -0.33572 -0.32410 -0.31219 -0.29934 -0.28975 -0.21473 -0.18481 -0.03123 -0.01439 0.01687 0.06963 0.10638 0.11958 0.13888 0.14822 0.16831 0.18365 0.19446 0.23416 0.24550 0.26831 0.26965 0.28554 0.32982 0.33456 0.33700 0.37029 0.38234 0.38838 0.39186 0.40387 0.40657 0.40981 0.43715 0.46383 0.48370 0.48566 0.52669 0.53849 0.61913 0.63522 0.64771 0.65143 0.70537 0.72406 0.74726 0.76119 0.84869 0.86942 0.90806 0.93633 0.96205 0.99715 1.01035 1.06482 1.11088 1.12601 1.19425 1.27016 1.45040 1.71725 1.74532 22.24372 22.52892 22.57763 22.64531 22.66524 22.78813 41.51186 41.53087 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 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 -18.80744 -18.78684 -9.96512 -9.96153 -9.90665 -9.89860 -9.89835 -9.89704 -1.01102 -0.98155 -0.78151 -0.68237 -0.67728 -0.59052 -0.55715 -0.51661 -0.48741 -0.43902 -0.41785 -0.39188 -0.39014 -0.35538 -0.33572 -0.32410 -0.31219 -0.29934 -0.28975 -0.21473 -0.18481 -0.03123 -0.01439 0.01687 0.06963 0.10638 0.11958 0.13888 0.14822 0.16831 0.18365 0.19446 0.23416 0.24550 0.26831 0.26965 0.28554 0.32982 0.33456 0.33700 0.37029 0.38234 0.38838 0.39186 0.40387 0.40657 0.40981 0.43715 0.46383 0.48370 0.48566 0.52669 0.53849 0.61913 0.63522 0.64771 0.65143 0.70537 0.72406 0.74726 0.76119 0.84869 0.86942 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-0.01781 -0.02239 0.03708 0.06388 0.04323 -0.00719 -0.01119 -0.00481 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13223 0.85949 0.94694 0.88477 0.99430 1.17625 1.31459 0.19711 0.39255 0.52167 1.13217 0.85959 0.93834 0.88223 1.14641 1.02542 1.32775 0.38048 0.23232 0.53125 1.17432 0.81403 0.77488 0.25492 0.84267 0.89866 0.84837 -0.01676 0.03487 0.19958 1.17427 0.81405 0.77035 0.25080 0.82276 0.91417 0.86363 0.02990 -0.03467 0.21462 1.17431 0.81413 0.75168 0.51037 0.90849 0.94813 0.78987 0.00991 0.16556 0.24914 1.17429 0.81415 0.74690 0.51160 0.91708 0.92533 0.81465 0.04787 0.16072 0.27885 1.17436 0.81418 0.75371 0.50193 0.93495 0.92174 0.77437 0.09991 -0.00470 0.24834 1.17435 0.81418 0.75342 0.49905 0.93013 0.92335 0.77915 0.09961 0.01453 0.24417 0.51454 0.22986 0.51866 0.26376 0.51988 0.24631 0.52006 0.24947 0.48632 0.13749 0.48681 0.14176 -0.2874 -2.8060 0.0010 2.8207 -42.4951 -39.5606 -50.2685 -4.1040 0.0007 -0.0011 1.6130 4.5474 -6.1604 -4.1040 0.0007 -0.0011 1.1543 -23.6019 -0.0021 -1.8826 -0.9685 0.0081 4.7234 1.0107 0.0010 -0.0006 -523.8987 -358.0336 -52.2942 10.3826 0.0115 -45.6402 -0.0068 0.0015 -0.0003 -162.8523 -117.0963 -88.1312 -0.0004 -0.0043 0.5553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.696700 0.000000 1.399614 2.375265 0.000000 2.445086 1.415619 1.420507 0.000000 2.432343 3.684025 1.408062 2.446004 0.000000 3.734618 2.508425 2.459245 1.407214 2.839845 0.000000 3.721323 4.222668 2.440355 2.812301 1.414444 2.451531 0.000000 4.228224 3.772899 2.828624 2.436425 2.455610 1.416111 1.414518 0.000000 2.644079 4.532101 2.156938 3.429356 1.094129 3.933719 2.197176 3.457089 0.000000 4.619826 2.787046 3.453447 2.177106 3.937703 1.097872 3.449532 2.188339 5.031517 0.000000 4.602117 5.317001 3.429433 3.907240 2.173215 3.444218 1.094941 2.179996 2.529169 4.355993 0.000000 5.322874 4.675047 3.923275 3.427509 3.448225 2.176294 2.182765 1.094651 4.366872 2.514463 2.516649 0.000000 0.993586 2.147194 1.958963 2.449923 3.246232 3.852090 4.399159 4.639968 3.606696 4.558721 5.368291 5.715855 0.000000 3.681956 0.986699 3.234555 2.005636 4.437747 2.610235 4.738848 4.008830 5.368474 2.474706 5.823678 4.747368 3.106978 0.000000 3.3147865 2.1621439 1.3085880 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 1830 NPrTT= 9502 LenC2= 1793 LenP2D= 6884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.21D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.033099356947 -382.072322335163 -0.039222978216 -382.173206701900 -0.100884366738 -382.182479623034 -0.009272921134 -382.188613637396 -0.006134014362 -382.189240448375 -0.000626810978 -382.189248199005 -0.000007750630 -382.189251615255 -0.000003416250 -382.189168181452 0.000083433803 -382.189168205747 -0.000000024295 -382.189168328996 -0.000000123249 -382.189168372057 -0.000000043062 -382.189168376075 -0.000000004018 -382.189168376136 -0.000000000061 -382.189168376149 -0.000000000013 -382.189168376148 0.000000000000 -382.189168376 16 3.809359332283e+02 -1.595657569836e+03 4.815746574218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13084789e-01 -1.10395674e+00 3.95945219e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.016373920 0.021678700 -0.000021773 0.039884273 0.002641531 0.000005422 -0.008979246 0.003216765 0.000050690 -0.032280078 -0.008143484 -0.000020119 -0.003846684 0.009139253 0.000010780 -0.008184705 -0.001737378 -0.000011801 -0.008887133 0.005360978 -0.000031218 -0.012103050 -0.007652489 0.000019510 0.004358885 0.004903452 -0.000005300 0.001780199 -0.008422186 -0.000002251 -0.004775673 0.003478993 0.000002248 -0.004992984 -0.003505659 0.000000439 0.017563663 -0.007424163 0.000001410 0.004088614 -0.013534313 0.000001963 0.039884273 0.010655840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.198118705006 -382.198164216311 -0.000045511305 -382.198155546762 0.000008669549 -382.198173604879 -0.000018058118 -382.198137990951 0.000035613928 -382.198137986846 0.000000004105 -382.198138109363 -0.000000122517 -382.198138135832 -0.000000026469 -382.198138141912 -0.000000006081 -382.198138141953 -0.000000000041 -382.198138141968 -0.000000000014 -382.198138141966 0.000000000002 -382.198138142 12 3.803663115695e+02 -1.584409780730e+03 4.763681140540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 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 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 -18.809058 -18.785452 -9.971350 -9.965289 -9.915432 -9.906469 -9.904993 -9.904371 -0.988612 -0.958875 -0.775026 -0.680218 -0.672744 -0.581735 -0.551490 -0.505062 -0.482828 -0.429365 -0.414349 -0.391036 -0.377712 -0.354771 -0.334888 -0.315468 -0.312307 -0.297624 -0.286354 -0.216224 -0.186954 -0.034792 -0.023285 0.010035 0.067214 0.099003 0.108001 0.136137 0.143145 0.155359 0.162513 0.175296 0.224858 0.236851 0.256143 0.271850 0.271912 0.330715 0.336542 0.337485 0.357769 0.373014 0.381133 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0.00736 0.00044 0.00010 -0.00095 0.00137 -0.00055 0.00067 0.00034 0.00031 0.01417 -0.00323 -0.01154 0.00586 0.03279 -0.06782 -0.00452 -0.07284 -0.04837 0.05289 -0.03707 0.01079 0.00000 -0.07112 -0.04668 -0.05674 0.00000 0.03812 0.00000 0.00000 0.00000 -0.00002 -0.00002 1.08488 -0.97604 -0.00101 0.00000 0.10566 -0.30252 0.31361 -0.59740 0.13067 0.46425 -0.63071 -0.44690 0.00024 -0.12021 0.00001 -0.07552 -0.00003 0.24650 0.10082 0.20647 0.00001 -0.00003 -0.31312 0.15480 0.04588 0.34812 0.26483 -0.00002 -0.11245 -0.36956 0.00790 0.10181 0.13165 0.00003 0.60425 -0.03088 -0.88342 -0.00002 1.56897 0.29988 -0.02984 -1.06691 0.15887 -0.22584 -0.07668 -0.13948 -0.30385 0.67033 0.10547 0.06674 -0.00742 0.21090 -0.22506 -0.01557 -0.01439 0.04460 0.06424 0.02839 -0.01604 -0.00894 -0.00552 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13230 0.85945 0.94805 0.89990 0.97961 1.16577 1.31072 0.21461 0.39958 0.52787 1.13225 0.85954 0.93968 0.90107 1.09772 1.03831 1.32979 0.38084 0.26836 0.54431 1.17441 0.81405 0.77309 0.30473 0.82428 0.89156 0.83176 -0.01705 0.02372 0.20607 1.17439 0.81407 0.76814 0.30614 0.79557 0.89762 0.85631 0.00054 -0.00543 0.22510 1.17435 0.81416 0.75144 0.52571 0.89858 0.94258 0.78500 0.01039 0.15933 0.25246 1.17434 0.81420 0.74653 0.51860 0.89984 0.92593 0.80624 0.02156 0.15342 0.27637 1.17440 0.81422 0.75373 0.51673 0.92622 0.91279 0.76802 0.09951 -0.00132 0.25162 1.17439 0.81422 0.75310 0.51564 0.91991 0.91244 0.77690 0.10057 0.00526 0.25146 0.51100 0.23764 0.51276 0.26767 0.51560 0.25592 0.51554 0.25787 0.47296 0.14484 0.47909 0.14943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.437872 -0.491876 0.173372 0.167555 -0.314009 -0.337034 -0.215911 -0.223896 0.251360 0.219569 0.228474 0.226592 0.382196 0.371479 0.00000 -1.01724634e-01 -1.17114246e+00 -3.17130365e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2586 -2.9767 -0.0001 2.9880 -41.7220 -39.1762 -50.7217 -5.2006 -0.0002 -0.0003 2.1513 4.6971 -6.8484 -5.2006 -0.0002 -0.0003 4.1385 -23.3442 -0.0157 0.6463 -4.9160 -0.0047 5.2630 1.0718 -0.0044 -0.0004 -544.3912 -357.2172 -53.1576 0.0069 -0.0017 -50.3097 -0.0017 -0.0005 0.0013 -160.4308 -123.6672 -88.8875 0.0000 -0.0010 0.1842 0 -382.1981381 4.753E-9 3.497E-4 1.5994186,3.4921696,-5.0915881,-3.8664874,-0.0001118,-0.0002268 C01 [X(C6H6O2)] -0.1017246 -1.1711425 -0.0000317 @ -0.000222383 -0.000372681 -0.000001031 0.000479746 -0.000610284 0.000000683 0.000076067 0.000822933 0.000001431 -0.000846051 0.000453311 -0.000002014 0.000610628 0.000106070 0.000001118 0.000914914 -0.000606670 -0.000000369 -0.000217383 -0.000603326 -0.000001603 -0.000403123 0.000661489 0.000001409 -0.000160258 -0.000068262 0.000000082 -0.000249651 0.000153198 -0.000000039 0.000017799 -0.000074303 -0.000000062 -0.000006119 0.000004323 -0.000000003 -0.000020869 0.000008663 0.000000184 0.000026683 0.000125540 0.000000213 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000000289 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27436.inp" -scrdir="/scratch/" chk=000000289-Freq.chk nprocshared=12 mem=21GB #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 000000289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000916 0.000354 0.005044 0.001552 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.903091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 345.4772307451 92 216 92 29 29 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.696700 0.000000 1.399614 2.375265 0.000000 2.445086 1.415618 1.420508 0.000000 2.432343 3.684024 1.408062 2.446005 0.000000 3.734618 2.508425 2.459245 1.407214 2.839845 0.000000 3.721323 4.222668 2.440355 2.812302 1.414444 2.451531 0.000000 4.228224 3.772898 2.828624 2.436425 2.455609 1.416111 1.414518 0.000000 2.644080 4.532101 2.156939 3.429357 1.094129 3.933719 2.197176 3.457089 0.000000 4.619826 2.787046 3.453447 2.177105 3.937703 1.097872 3.449532 2.188340 5.031518 0.000000 4.602118 5.317000 3.429433 3.907241 2.173216 3.444218 1.094941 2.179996 2.529169 4.355993 0.000000 5.322874 4.675047 3.923275 3.427509 3.448225 2.176294 2.182764 1.094651 4.366872 2.514463 2.516649 0.000000 0.993585 2.147194 1.958963 2.449923 3.246232 3.852090 4.399158 4.639968 3.606696 4.558720 5.368291 5.715855 0.000000 3.681955 0.986699 3.234555 2.005635 4.437747 2.610235 4.738848 4.008830 5.368474 2.474706 5.823678 4.747368 3.106977 0.000000 C6H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOC3C3C3C3C3C3HHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s1;s2;/rC:;;;;;;;;;;;;;; 3.3147869 2.1621440 1.3085881 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= 1830 NPrTT= 9502 LenC2= 1793 LenP2D= 6884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 7.21D-04 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -382.053993792709 -382.083694084880 -0.029700292171 -382.181608951680 -0.097914866800 -382.191705389852 -0.010096438172 -382.197475099433 -0.005769709581 -382.198160774626 -0.000685675192 -382.198170046550 -0.000009271924 -382.198173867394 -0.000003820844 -382.198139378175 0.000034489218 -382.198139351664 0.000000026511 -382.198139487380 -0.000000135716 -382.198139511648 -0.000000024268 -382.198139515308 -0.000000003661 -382.198139515361 -0.000000000053 -382.198139515373 -0.000000000011 -382.198139515375 -0.000000000002 -382.198139515 16 3.803663095111e+02 -1.584409828259e+03 4.763681484871e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113901. IVT= 45778 IEndB= 45778 NGot= 2818572288 MDV= 2809373730 LenX= 2809373730 LenY= 2809364825 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= 4278 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10105062. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.06D-15 2.22D-09 XBig12= 2.16D+02 1.03D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.06D-15 2.22D-09 XBig12= 4.19D+01 1.16D+00. 42 vectors produced by pass 2 Test12= 4.06D-15 2.22D-09 XBig12= 3.23D-01 1.07D-01. 42 vectors produced by pass 3 Test12= 4.06D-15 2.22D-09 XBig12= 2.40D-04 2.84D-03. 29 vectors produced by pass 4 Test12= 4.06D-15 2.22D-09 XBig12= 3.12D-08 2.46D-05. 4 vectors produced by pass 5 Test12= 4.06D-15 2.22D-09 XBig12= 1.77D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 4.06D-15 2.22D-09 XBig12= 6.31D-16 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 203 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.701 0.764 81.458 0.000 0.000 29.123 193.380 -3.158 166.414 -0.001 -0.001 40.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT190.700S 2017-04-15T01:30:01.000+02:00 -18.80906 -18.78545 -9.97135 -9.96529 -9.91543 -9.90647 -9.90499 -9.90437 -0.98861 -0.95887 -0.77503 -0.68022 -0.67274 -0.58174 -0.55149 -0.50506 -0.48283 -0.42937 -0.41435 -0.39104 -0.37771 -0.35477 -0.33489 -0.31547 -0.31231 -0.29762 -0.28635 -0.21622 -0.18695 -0.03479 -0.02328 0.01004 0.06721 0.09900 0.10800 0.13614 0.14315 0.15536 0.16251 0.17529 0.22486 0.23686 0.25614 0.27185 0.27191 0.33072 0.33654 0.33748 0.35777 0.37301 0.38113 0.39282 0.40145 0.40374 0.40539 0.42259 0.45918 0.47480 0.48176 0.52154 0.53982 0.61129 0.61696 0.63445 0.64091 0.69000 0.70609 0.73271 0.75805 0.85191 0.87108 0.90367 0.92236 0.95898 0.99120 1.00218 1.08932 1.11326 1.12640 1.18337 1.26092 1.44019 1.68992 1.74266 22.24035 22.52157 22.56932 22.62617 22.65127 22.76301 41.49890 41.52798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C H H H H H H -0.437866 -0.491884 0.173319 0.167624 -0.314012 -0.337039 -0.215896 -0.223916 0.251367 0.219561 0.228470 0.226596 0.382197 0.371479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.055670 -0.120405 0.173319 0.167624 -0.062645 -0.117478 0.012574 0.002681 0.00000 -6.09247284e-02 1.17397005e+00 3.23236812e-05 9.17005578e+01 7.64097373e-01 8.14584544e+01 -3.82284719e-04 -1.86969928e-04 2.91226037e+01 -11.3504 -5.4770 -0.0011 -0.0009 -0.0003 3.5348 184.7168 265.0793 279.8032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 184.7152 265.0784 279.8026 284.9107 422.8563 435.9048 484.2855 536.9924 552.7351 566.4686 707.5759 740.4854 746.9182 828.3335 829.1412 906.1326 957.9546 1022.1427 1065.5298 1124.8631 1165.1475 1175.3893 1214.4250 1265.6913 1333.8032 1411.3745 1456.7674 1500.9047 1614.5038 1621.5366 3116.5733 3141.3230 3160.9653 3175.9769 3526.6346 3621.9518 5.4746 1.3718 5.0951 2.5645 4.7069 2.9602 1.1226 6.0451 3.7970 7.3578 4.2623 1.2304 5.7098 6.3006 1.3915 1.3648 1.2917 2.0887 2.2509 1.2592 1.0609 1.3180 2.8812 2.2018 1.4195 5.5256 2.4849 3.0679 7.0203 6.4525 1.0890 1.0877 1.0941 1.0995 1.0648 1.0666 0.1101 0.0568 0.2350 0.1227 0.4959 0.3314 0.1551 1.0270 0.6835 1.3911 1.2573 0.3975 1.8768 2.5471 0.5636 0.6602 0.6984 1.2857 1.5057 0.9387 0.8486 1.0729 2.5036 2.0782 1.4879 6.4850 3.1070 4.0718 10.7816 9.9961 6.2321 6.3241 6.4409 6.5341 7.8029 8.2438 0.3165 138.0333 6.6394 48.9792 10.9655 20.5067 130.2589 11.0395 1.3567 2.7611 0.1590 114.6684 23.4271 23.7324 0.4010 4.3193 0.1214 15.3229 131.3584 45.1561 1.0137 117.5316 121.3557 83.1909 41.6063 10.3322 34.6072 79.7786 26.6477 9.1230 12.3540 7.7262 18.9641 9.5379 71.7577 47.4541 8 8 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 -0.30 0.00 0.00 0.01 0.00 0.00 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