Gaussian 09 GINC-KIMIK2100 CBGUSER 000118495 EM64L-G09RevD.01 28-Aug-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 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1836.inp" -scrdir="/scratch/" chk=000118495.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 000118495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 5 11 7 12 8 21 5 6 8 9 7 13 10 14 15 10 16 17 18 19 20 22 23 24 1.3625 1.4261 1.3608 1.427 1.4218 0.9724 1.3949 1.3948 1.493 1.3949 1.395 1.085 1.395 1.096 1.0952 1.3948 1.0845 1.0868 1.0953 1.0955 1.0951 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 5 5 6 1 1 4 4 4 7 2 2 6 3 3 3 4 4 14 5 5 10 7 7 9 1 1 1 18 18 19 2 2 2 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 21 6 8 8 4 9 9 7 13 13 6 10 10 4 14 15 14 15 15 10 16 16 9 17 17 18 19 20 19 20 20 22 23 24 23 24 24 117.0243 117.0742 107.0468 120.0108 120.7205 119.2687 120.748 119.258 119.994 119.9988 116.9791 123.0218 120.0136 119.9964 119.9901 109.3399 108.655 109.0357 110.9563 111.7452 107.0273 120.0006 124.1331 115.8664 120.0057 120.2614 119.7329 111.6501 111.6483 107.0919 112.4197 106.8236 106.8164 111.5768 107.1407 111.5659 106.9256 112.339 106.9275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 7 7 7 21 21 21 6 6 8 8 5 5 8 8 5 5 5 6 6 6 1 1 4 4 4 4 13 13 2 2 6 6 5 5 16 16 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 11 11 11 7 7 12 12 12 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 4 9 18 19 20 6 10 22 23 24 4 14 15 1 9 1 9 7 13 7 13 3 14 15 3 14 15 10 16 10 16 2 10 2 10 9 17 9 17 7 17 7 17 179.9981 -0.0077 63.4051 -63.3948 -179.99 0.0116 179.9927 -63.2451 -179.9622 63.3243 179.5887 58.3534 -57.9694 -179.9937 0.0121 0.0199 -179.9743 -0.0119 -179.8237 179.9746 0.1629 89.985 -150.1849 -30.8212 -90.0015 29.8286 149.1923 -179.9978 0.0097 -0.0035 -179.996 179.9843 0.0032 -0.2157 179.8032 -179.9758 0.0148 0.0054 179.9959 -0.0052 -179.9958 179.9879 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4388 LenP2D= 15213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00219 0.00465 0.01310 0.01552 0.01726 0.01893 0.02141 0.02156 0.02158 0.02159 0.02168 0.02174 0.02228 0.02371 0.06534 0.07606 0.10029 0.10236 0.10669 0.10680 0.11713 0.14395 0.15184 0.15554 0.16001 0.16004 0.16019 0.16044 0.16060 0.16104 0.16425 0.16778 0.22229 0.22618 0.23560 0.24616 0.24909 0.25318 0.26448 0.28056 0.30683 0.34163 0.34195 0.34205 0.34209 0.34232 0.34239 0.34375 0.34986 0.35258 0.35443 0.35836 0.38145 0.40665 0.41879 0.42270 0.42666 0.43311 0.45847 0.46705 0.47272 0.51135 0.52677 0.53104 0.59831 RFO step: Lambda=-6.78120894D-08. 1 2 3 0.00078495 0.00000127 0.00000000 0.00000132 0.00000009 0.00000009 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 2.67415 2.76282 2.66281 2.76488 2.77647 1.86772 2.68280 2.66357 2.86376 2.67370 2.67724 2.06384 2.66949 2.09952 2.09953 2.66467 2.06721 2.06743 2.09360 2.09362 2.07928 2.09336 2.07928 2.09336 2.04568 2.04345 1.90586 2.08499 2.07603 2.12216 2.00560 2.17560 2.10199 2.09708 2.04749 2.13862 2.16935 2.01672 2.09712 1.89525 1.94013 1.94042 1.90863 1.90874 1.87035 2.09059 2.11305 2.07954 2.09460 2.07503 2.11355 1.94372 1.94380 1.83846 1.90942 1.91363 1.91360 1.94463 1.83636 1.94471 1.91512 1.90678 1.91517 3.14046 -0.00169 1.06913 -1.06753 -3.14079 0.00224 -3.13983 -1.06889 3.14004 1.06566 -3.13926 1.04355 -1.03857 3.14125 0.00019 -0.00036 -3.14142 -0.00005 3.14117 3.14156 -0.00040 3.14024 -1.02314 1.02002 -0.00137 2.11844 -2.12160 -3.14112 0.00001 -0.00011 3.14102 3.14092 -0.00017 -0.00027 -3.14137 -3.14088 0.00062 0.00026 -3.14142 -0.00012 3.14157 -3.14125 0.00043 -0.00003 0.00000 -0.00002 0.00000 -0.00006 0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00004 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00011 0.00005 -0.00001 0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00019 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00034 0.00027 0.00001 0.00000 -0.00002 0.00008 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00030 0.00036 -0.00028 -0.00029 -0.00028 0.00011 0.00012 -0.00013 -0.00012 -0.00013 -0.00471 -0.00466 -0.00494 0.00004 -0.00002 0.00009 0.00003 0.00001 0.00005 -0.00004 0.00000 -0.00028 -0.00016 -0.00007 -0.00023 -0.00010 -0.00002 -0.00004 -0.00002 0.00003 0.00005 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 -0.00003 -0.00007 0.00005 0.00000 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00012 -0.00015 -0.00001 -0.00008 0.00008 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00029 0.00030 -0.00023 -0.00022 -0.00021 -0.00093 -0.00078 0.00065 0.00061 0.00066 0.00043 0.00039 0.00038 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00006 -0.00002 0.00000 0.00076 0.00084 0.00078 0.00081 0.00089 0.00083 0.00001 0.00003 0.00002 0.00004 0.00017 0.00001 0.00014 -0.00001 -0.00019 -0.00012 -0.00004 0.00002 0.00002 -0.00004 0.00001 -0.00006 -0.00007 -0.00001 -0.00004 -0.00002 -0.00018 0.00010 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00010 0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00012 -0.00034 0.00001 -0.00010 0.00009 0.00003 -0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00002 -0.00032 0.00033 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00058 0.00066 -0.00051 -0.00051 -0.00049 -0.00082 -0.00066 0.00052 0.00049 0.00053 -0.00428 -0.00427 -0.00456 0.00000 -0.00007 0.00010 0.00003 0.00004 0.00010 -0.00007 0.00000 0.00048 0.00068 0.00071 0.00058 0.00078 0.00081 -0.00003 0.00000 0.00005 0.00008 0.00018 0.00002 0.00011 -0.00005 -0.00019 -0.00013 -0.00004 0.00002 0.00001 -0.00006 -0.00002 -0.00009 2.67408 2.76281 2.66277 2.76486 2.77629 1.86781 2.68279 2.66358 2.86371 2.67370 2.67726 2.06382 2.66949 2.09962 2.09958 2.66468 2.06722 2.06743 2.09360 2.09362 2.07929 2.09335 2.07929 2.09336 2.04566 2.04358 1.90551 2.08500 2.07594 2.12225 2.00563 2.17558 2.10197 2.09709 2.04754 2.13856 2.16936 2.01673 2.09709 1.89493 1.94046 1.94043 1.90863 1.90867 1.87041 2.09061 2.11304 2.07954 2.09461 2.07509 2.11349 1.94371 1.94378 1.83845 1.90944 1.91365 1.91359 1.94464 1.83637 1.94471 1.91512 1.90678 1.91513 3.14104 -0.00103 1.06862 -1.06804 -3.14129 0.00142 -3.14049 -1.06836 3.14053 1.06620 3.13965 1.03928 -1.04313 3.14125 0.00012 -0.00026 -3.14139 -0.00001 3.14127 3.14150 -0.00040 3.14072 -1.02245 1.02072 -0.00079 2.11922 -2.12079 -3.14115 0.00001 -0.00006 3.14110 3.14111 -0.00015 -0.00016 -3.14142 -3.14108 0.00049 0.00021 -3.14140 -0.00011 3.14151 -3.14127 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.006304 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455133e-07 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 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 5 11 7 12 8 21 5 6 8 9 7 13 10 14 15 10 16 17 18 19 20 22 23 24 1.4151 1.462 1.4091 1.4631 1.4692 0.9884 1.4197 1.4095 1.5154 1.4149 1.4167 1.0921 1.4126 1.111 1.111 1.4101 1.0939 1.094 1.1079 1.1079 1.1003 1.1078 1.1003 1.1078 -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 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 5 7 8 5 5 6 1 1 4 4 4 7 2 2 6 3 3 3 4 4 14 5 5 10 7 7 9 1 1 1 18 18 19 2 2 2 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 21 6 8 8 4 9 9 7 13 13 6 10 10 4 14 15 14 15 15 10 16 16 9 17 17 18 19 20 19 20 20 22 23 24 23 24 24 117.209 117.0813 109.1976 119.4612 118.948 121.5908 114.9122 124.6529 120.4349 120.1538 117.3124 122.5339 124.2945 115.5495 120.156 108.5899 111.1613 111.1779 109.3565 109.3626 107.1634 119.7822 121.0691 119.1487 120.012 118.8907 121.0973 111.3671 111.3713 105.336 109.4019 109.6427 109.6411 111.4188 105.2154 111.4235 109.728 109.2505 109.7314 -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 = -0.0001|-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 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 11 11 5 5 5 12 12 7 7 7 21 21 21 6 6 8 8 5 5 8 8 5 5 5 6 6 6 1 1 4 4 4 4 13 13 2 2 6 6 5 5 16 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 11 11 11 7 7 12 12 12 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 4 9 18 19 20 6 10 22 23 24 4 14 15 1 9 1 9 7 13 7 13 3 14 15 3 14 15 10 16 10 16 2 10 2 10 9 17 9 17 7 17 7 179.935 -0.0969 61.2568 -61.1649 -179.9541 0.1282 -179.899 -61.2426 179.911 61.0581 180.1338 59.7909 -59.5056 179.9805 0.011 -0.0207 -179.9903 -0.0029 179.9756 179.9984 -0.0231 179.9227 -58.6213 58.4426 -0.0786 121.3774 -121.5586 -179.9727 0.0005 -0.0062 179.9669 179.9617 -0.0099 -0.0156 -179.9873 -179.9593 0.0356 0.0147 -179.9904 -0.0066 179.9986 -179.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513110 0.000000 3.412334 5.459990 0.000000 2.396930 3.658402 2.378373 0.000000 1.362482 4.150715 3.224937 1.394860 0.000000 3.665694 2.386791 3.206334 1.394788 2.416039 0.000000 4.152305 1.360815 4.432744 2.415974 2.789900 1.394955 0.000000 2.856366 4.878700 1.421825 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0.00738 0.01696 0.01695 -0.00096 0.00105 0.00207 -0.00154 0.00483 0.00377 0.00184 0.00623 -0.00499 -0.00006 -0.00075 0.00003 -0.00005 -0.00028 -0.00004 0.00413 0.00028 0.00051 0.00021 0.00033 -0.00086 -0.00142 -0.00224 -0.00098 0.00028 -0.00436 0.00057 0.00103 -0.00355 0.00965 -0.00856 0.02499 -0.01642 0.04118 -0.00480 -0.01385 0.06340 0.08259 -0.01096 -0.00295 -0.01881 -0.00190 -0.03419 0.03819 -0.06960 -0.02457 0.08759 0.01938 0.09179 0.05744 -0.10539 0.00968 0.00781 -0.10812 -0.03919 0.11418 0.01404 0.11822 0.08564 -0.97489 -0.84222 -0.18058 0.00467 0.08108 -0.18300 0.49754 0.60196 -0.29070 0.72775 -0.09952 0.51080 1.37844 0.50500 -0.17085 -0.20790 -0.11341 -0.35717 0.41391 0.10811 0.07585 -0.03395 -0.00166 -0.01953 0.10697 -0.05813 0.15734 -0.25820 0.04472 0.33955 -0.06730 -0.09610 0.18485 0.25807 -0.12766 -0.03035 -0.01572 -0.05597 0.07619 0.27291 0.24201 -0.27149 0.02838 -0.10496 -0.23472 0.06132 0.10775 -0.07331 0.02018 0.16040 -0.12800 0.32832 -0.10635 -0.93064 -0.04032 -0.70118 0.84100 -0.26488 0.69249 -0.60373 0.17877 0.01723 0.22128 0.19102 -0.66791 0.90344 -0.82541 -1.04653 -1.13546 -0.74444 -0.50751 0.31042 -0.03505 0.10325 -0.34495 -0.08240 -0.47053 -0.12670 -0.08764 -0.09211 -0.34608 0.21619 -0.00151 -0.12913 -0.12936 -0.02297 -0.01379 -0.01751 0.02661 -0.02753 -0.02939 -0.00168 0.04098 -0.03098 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 H 1S 2S 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 24 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 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 H 1S|2S|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|24 H 1S|2S 1.13219 0.85949 0.93705 0.88077 1.02875 1.13740 1.31251 0.19664 0.28905 0.46542 1.13220 0.85949 0.93787 0.88038 1.02534 1.13846 1.31372 0.19207 0.29357 0.46884 1.13233 0.85949 0.94643 0.90084 1.30004 1.06629 1.09158 0.47683 0.28256 0.37424 1.17426 0.81386 0.75199 0.37722 0.92420 0.90210 0.81010 -0.16665 -0.19353 0.20097 1.17433 0.81385 0.77338 0.29243 0.77465 0.96875 0.84288 -0.00004 -0.02524 0.19510 1.17426 0.81397 0.74758 0.53692 0.92961 0.92808 0.80698 0.09442 0.21332 0.29072 1.17435 0.81400 0.77599 0.24638 0.77588 0.96773 0.83887 -0.03003 -0.11256 0.18675 1.17427 0.81416 0.73999 0.67998 0.96944 0.88855 0.78531 0.22152 0.15845 0.08000 1.17427 0.81408 0.74815 0.50508 0.93045 0.92782 0.80458 0.03520 0.12488 0.28693 1.17430 0.81406 0.74668 0.54952 0.92580 0.92823 0.79417 0.09288 0.13667 0.24100 1.17428 0.81430 0.74839 0.67738 0.91015 0.78751 0.96932 0.19975 0.09896 0.18146 1.17428 0.81430 0.74830 0.67881 0.90751 0.79173 0.96823 0.19751 0.10248 0.18126 0.51945 0.22365 0.52486 0.29047 0.52048 0.26237 0.51993 0.23117 0.51618 0.23524 0.51652 0.25931 0.51694 0.26454 0.51691 0.23568 0.50118 0.15709 0.51730 0.26327 0.51684 0.23460 0.51678 0.25719 0.5078 -0.6175 -1.6347 1.8197 -60.3858 -58.0827 -75.2335 8.7930 -0.3124 5.0288 4.1815 6.4847 -10.6662 8.7930 -0.3124 5.0288 -3.4327 -19.9668 0.4741 27.0649 -9.1425 -2.0198 -1.4033 3.3055 -4.4737 3.3279 -1714.8792 -771.9674 -135.6667 84.9747 9.0994 -103.0445 3.5504 -1.1693 -6.9504 -422.6951 -352.8969 -194.9483 0.0488 -3.1991 -2.4922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639117 0.000000 4.200396 5.045289 0.000000 2.389659 3.767901 2.423806 0.000000 1.415099 4.225797 3.751890 1.419676 0.000000 3.693525 2.498466 2.728946 1.409502 2.443467 0.000000 4.231254 1.409099 4.144722 2.449489 2.819425 1.416734 0.000000 2.749584 5.051554 1.469243 1.515436 2.528770 2.553651 3.850587 0.000000 2.506236 3.693360 4.881344 2.460143 1.414862 2.829637 2.444690 3.836447 0.000000 3.771984 2.387067 5.035493 2.834404 2.443784 2.452228 1.412633 4.349505 1.410082 0.000000 1.462019 6.488893 5.662328 3.726631 2.456006 4.897824 5.128314 4.210127 2.891301 4.300705 0.000000 6.479245 1.463111 4.831936 4.285660 5.116589 2.876484 2.450187 5.259457 4.893832 3.721309 7.520951 0.000000 4.532360 2.808599 2.282511 2.142920 3.416828 1.092135 2.205476 2.723401 3.921138 3.457358 5.837180 2.594546 0.000000 2.683161 5.707942 2.138127 2.155691 2.809825 3.275049 4.476179 1.111019 4.149787 4.824462 4.051954 5.971281 3.496627 0.000000 2.680448 5.709399 2.138335 2.155771 2.808689 3.276156 4.476989 1.111021 4.148943 4.824417 4.049924 5.972668 3.498597 1.788085 0.000000 2.793278 4.551708 5.875353 3.457208 2.189974 3.923482 3.430172 4.717530 1.093919 2.165096 2.585794 5.850212 5.015055 4.910981 4.909546 0.000000 4.683154 2.568135 6.091239 3.928231 3.443482 3.435528 2.164672 5.443456 2.186049 1.094036 4.975603 4.026984 4.356962 5.898384 5.898311 2.508036 0.000000 2.131946 6.473595 6.149182 4.095521 2.777265 5.126728 5.178057 4.744135 2.874127 4.220826 1.107885 7.586840 6.110090 4.809049 4.458458 2.376302 4.765063 0.000000 2.132007 6.472636 6.148447 4.094525 2.776677 5.125709 5.177318 4.742986 2.874153 4.220613 1.107897 7.586165 6.108805 4.458729 4.806071 2.377540 4.765152 1.808404 0.000000 2.049171 7.495943 6.056486 4.438662 3.337819 5.725195 6.111720 4.589150 3.965876 5.369926 1.100310 8.454030 6.581483 4.283371 4.281039 3.679367 6.073002 1.804895 1.804886 0.000000 4.725375 6.018238 0.988354 3.286651 4.515325 3.716002 5.132291 2.022503 5.738940 5.990454 6.170206 5.723918 3.230610 2.406435 2.404956 6.686932 7.056562 6.712484 6.712266 6.410100 0.000000 6.459514 2.133441 4.447356 4.202150 5.163876 2.858552 2.772796 5.005030 5.120722 4.088662 7.581530 1.107756 2.381131 5.577840 5.861586 6.118055 4.523325 7.805738 7.592914 8.459024 5.287238 0.000000 7.488665 2.048509 5.901299 5.356065 6.101389 3.951355 3.330725 6.359639 5.723039 4.435520 8.457989 1.100307 3.687757 7.060366 7.061685 6.600206 4.502152 8.468828 8.468315 9.426812 6.769887 1.805733 0.000000 6.457803 2.133500 4.446549 4.201021 5.162309 2.857721 2.771552 5.004281 5.118871 4.086882 7.579960 1.107757 2.381517 5.859696 5.578674 6.115925 4.521482 7.592034 7.803558 8.457522 5.285936 1.806492 1.805773 0.000000 1.2682965 0.6521089 0.4343031 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4373 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.79D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.843912851725 -574.902589048979 -0.058676197254 -575.027799995814 -0.125210946835 -575.034153731002 -0.006353735188 -575.037662370346 -0.003508639344 -575.037828053713 -0.000165683367 -575.037842099783 -0.000014046070 -575.037845493268 -0.000003393485 -575.037887958582 -0.000042465314 -575.037888064928 -0.000000106346 -575.037888098134 -0.000000033207 -575.037888142741 -0.000000044607 -575.037888145072 -0.000000002331 -575.037888145138 -0.000000000066 -575.037888145145 -0.000000000007 -575.037888145155 -0.000000000010 -575.037888145 16 5.732649437378e+02 -2.759564140858e+03 9.039305370523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99777470e-01 -2.42930927e-01 -6.43142950e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025929319 -0.026626765 -0.006133832 -0.027720419 0.025999456 0.005179471 -0.000750107 -0.004574941 0.035052000 0.006440242 -0.015234458 -0.006172423 -0.006930910 0.017439961 0.003866671 0.011654372 -0.006101774 -0.002331617 0.007776611 -0.011525864 -0.001529812 0.001302833 0.005015733 -0.020479299 -0.017480021 0.014119448 0.003098304 -0.004460858 0.010098271 0.001917143 0.019843225 0.003514308 -0.000213906 -0.018794584 -0.002926318 0.000510584 -0.003490859 -0.002907187 -0.000096792 -0.009921408 -0.001727992 -0.009059786 0.007169001 0.006940360 -0.006914700 0.005839950 0.001618761 0.000039281 -0.004773543 0.003398874 0.000682292 -0.004167200 0.006534411 0.005193308 -0.004555482 0.008206279 -0.002501483 0.004094634 -0.005142154 -0.000914303 0.008783314 -0.016049592 0.002825796 0.003891523 -0.006909090 -0.005583803 -0.004068051 0.005005990 0.000985296 0.004388415 -0.008165716 0.002581608 0.035052000 0.010716178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.059686321216 -575.059781685559 -0.000095364343 -575.059782399572 -0.000000714013 -575.059782847951 -0.000000448379 -575.059763950498 0.000018897453 -575.059764140220 -0.000000189722 -575.059764081381 0.000000058838 -575.059764199502 -0.000000118121 -575.059764200637 -0.000000001136 -575.059764200777 -0.000000000139 -575.059764200809 -0.000000000033 -575.059764200812 -0.000000000003 -575.059764201 12 5.723151260699e+02 -2.731040938063e+03 8.903950021563e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 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 -18.787111 -18.777678 -18.760465 -9.951015 -9.948601 -9.948313 -9.945077 -9.938624 -9.907454 -9.901064 -9.894392 -9.891658 -0.960598 -0.952301 -0.926753 -0.769090 -0.698327 -0.673311 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1.351419 1.376379 1.472135 1.656016 1.770442 1.829221 22.290558 22.515932 22.524436 22.543505 22.588817 22.610714 22.685269 22.728090 22.806702 41.482197 41.556371 41.584403 29.116734 29.116664 29.119214 15.955756 15.958376 15.956797 15.959102 15.958408 15.953814 15.954867 15.954604 15.953431 2.528959 2.536442 2.550069 1.599979 1.632938 1.722216 1.614791 1.648606 1.716427 1.504159 1.685579 1.368411 1.543400 1.783008 1.477415 1.118431 1.142588 1.081704 1.301365 1.345738 1.466341 1.641305 1.410071 1.112766 1.599128 1.555185 2.048424 2.206258 2.073013 1.942880 1.931073 1.440161 1.870965 1.405292 1.773954 1.667174 1.673199 1.888275 1.203932 1.184295 1.515670 1.832016 2.058360 1.297469 1.196505 1.449995 1.164057 1.715816 1.405418 1.162075 1.539235 1.780566 1.661742 1.672837 1.113612 1.617940 1.146249 1.699603 1.306560 1.159875 2.123885 1.468510 1.270394 2.121087 1.867132 1.368286 2.439255 1.474914 1.834330 1.383778 1.722309 2.492102 2.003408 1.609794 1.545217 2.440982 2.042332 1.479523 1.880433 1.538015 2.416139 1.899636 2.865768 2.532019 2.730060 2.364233 2.155244 2.670408 2.452301 2.690948 2.750281 2.490441 2.659836 2.759908 3.029502 3.210548 2.762727 3.020863 2.796395 2.877123 2.768289 2.830762 2.499489 2.543527 2.497563 2.810592 2.675657 2.559544 2.734130 2.869413 2.985289 2.932025 2.777821 2.826017 2.953659 3.164279 2.970939 4.608740 5.346787 5.447649 57.409112 57.390427 57.390941 57.408009 57.401951 57.397929 57.398658 57.396893 57.385716 105.851501 105.843235 105.839586 5.723151260699D+02 PT2268.800S 2017-08-28T15:45:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.239277 -0.241951 -0.430621 0.405487 0.189916 -0.535876 0.362640 -0.511689 -0.351449 -0.403291 -0.561499 -0.564417 0.256898 0.184669 0.217148 0.248896 0.248581 0.224167 0.218521 0.247404 0.341727 0.219427 0.248561 0.226027 0.00000 -9.94831 -9.94508 -9.93862 -9.90745 -9.90106 -9.89439 -9.89166 -0.96060 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22.51593 22.52444 22.54350 22.58882 22.61071 22.68527 22.72809 22.80670 41.48220 41.55637 41.58440 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 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 -18.78711 -18.77768 -18.76046 -9.95101 -9.94860 -9.94831 -9.94508 -9.93862 -9.90745 -9.90106 -9.89439 -9.89166 -0.96060 -0.95230 -0.92675 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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 H 1S 2S 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 24 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 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 H 1S|2S|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|24 H 1S|2S 1.13232 0.85939 0.94196 0.90377 0.99767 1.11526 1.31885 0.21905 0.30755 0.48822 1.13233 0.85937 0.94437 0.90318 0.99699 1.11393 1.31821 0.21500 0.30555 0.48403 1.13234 0.85952 0.94292 0.91673 1.11722 0.96035 1.36085 0.43049 0.21530 0.54925 1.17433 0.81391 0.75257 0.41002 0.91613 0.89200 0.79544 -0.10339 -0.15731 0.22458 1.17441 0.81391 0.76653 0.36040 0.74472 0.95600 0.84426 -0.00967 -0.02426 0.20936 1.17429 0.81401 0.74263 0.57258 0.91199 0.93918 0.79406 0.10291 0.16296 0.27422 1.17444 0.81402 0.77214 0.30942 0.75542 0.95823 0.82271 -0.03270 -0.12111 0.20788 1.17437 0.81418 0.74144 0.65347 0.85385 0.77873 0.96480 0.12469 0.09489 0.21619 1.17432 0.81414 0.74674 0.51513 0.91804 0.91841 0.80073 0.03692 0.11476 0.28978 1.17433 0.81410 0.74662 0.56031 0.91407 0.92380 0.79108 0.07731 0.12567 0.24893 1.17435 0.81431 0.74780 0.68448 0.88704 0.78311 0.96420 0.18354 0.10575 0.19020 1.17435 0.81432 0.74807 0.68559 0.88887 0.78137 0.96433 0.18389 0.10315 0.19307 0.50949 0.18862 0.51125 0.27025 0.51124 0.27025 0.51590 0.24602 0.51198 0.24163 0.51174 0.26862 0.51173 0.26859 0.51346 0.24686 0.48939 0.15676 0.51191 0.26622 0.51363 0.24750 0.51190 0.26621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.284042 -0.272966 -0.484986 0.281721 0.164350 -0.488849 0.339542 -0.416611 -0.328955 -0.376239 -0.534789 -0.537020 0.301897 0.218503 0.218510 0.238073 0.246388 0.219638 0.219683 0.239679 0.353847 0.221866 0.238868 0.221893 0.00000 8.34291527e-01 -2.75882709e-01 -5.41977905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1206 -0.7012 -0.1378 2.2377 -59.2795 -58.7374 -74.3492 5.6390 -0.6264 0.4811 4.8425 5.3846 -10.2272 5.6390 -0.6264 0.4811 6.2899 -17.7826 11.1203 35.9520 -7.6501 3.0030 5.1044 -0.1192 0.5228 1.5296 -1759.6795 -832.9045 -103.1231 48.9028 36.8023 -157.8937 -1.6780 45.2430 -20.4403 -457.3289 -358.1294 -203.8346 -9.3472 5.9608 -25.4541 0 -575.0597642 5.314E-9 2.362E-5 3.6003099,4.003326,-7.6036359,4.1924551,-0.4656779,0.3577178 C01 [X(C9H12O3)] 0.8342915 -0.2758827 -0.0541978 @ -0.000024916 0.000003343 -0.000024153 0.000032963 -0.000018813 0.000037979 -0.000079997 0.000109654 0.000025393 -0.000024487 -0.000037389 0.000009687 0.000040548 -0.000025120 0.000007940 0.000005478 -0.000005189 -0.000001824 -0.000038454 0.000006924 -0.000020491 0.000020611 -0.000060535 -0.000010466 -0.000003380 0.000000260 -0.000000773 -0.000003421 0.000001075 -0.000008015 -0.000001225 -0.000002100 0.000014568 -0.000004094 0.000017135 -0.000022596 -0.000006370 0.000005793 0.000009342 0.000019598 0.000009882 -0.000024862 0.000000767 0.000009590 0.000018246 0.000008780 0.000000174 0.000000309 0.000009386 0.000004624 0.000002481 -0.000001607 -0.000001390 -0.000001802 0.000002515 -0.000003228 -0.000003174 0.000002378 -0.000005490 -0.000001635 0.000050987 -0.000014886 -0.000018991 0.000002139 0.000000278 0.000004913 -0.000003409 0.000002746 0.000002644 -0.000004790 0.000002662 0.000005282 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000118495 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8058.inp" -scrdir="/scratch/" chk=000118495-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 000118495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 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| 0.000171 0.000042 0.004924 0.001691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.651985e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.2710656855 144 336 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.639117 0.000000 4.200395 5.045289 0.000000 2.389659 3.767901 2.423805 0.000000 1.415099 4.225797 3.751889 1.419676 0.000000 3.693525 2.498466 2.728946 1.409502 2.443466 0.000000 4.231254 1.409100 4.144721 2.449488 2.819425 1.416733 0.000000 2.749584 5.051554 1.469243 1.515435 2.528769 2.553651 3.850586 0.000000 2.506236 3.693361 4.881344 2.460144 1.414862 2.829637 2.444690 3.836446 0.000000 3.771984 2.387068 5.035493 2.834404 2.443784 2.452228 1.412633 4.349505 1.410082 0.000000 1.462019 6.488893 5.662327 3.726631 2.456006 4.897824 5.128314 4.210127 2.891301 4.300704 0.000000 6.479244 1.463110 4.831936 4.285660 5.116588 2.876484 2.450188 5.259457 4.893833 3.721310 7.520951 0.000000 4.532359 2.808599 2.282511 2.142919 3.416827 1.092135 2.205476 2.723400 3.921138 3.457358 5.837179 2.594547 0.000000 2.683161 5.707943 2.138126 2.155691 2.809825 3.275048 4.476179 1.111018 4.149787 4.824462 4.051953 5.971282 3.496627 0.000000 2.680447 5.709399 2.138335 2.155771 2.808689 3.276156 4.476989 1.111022 4.148943 4.824416 4.049924 5.972669 3.498597 1.788085 0.000000 2.793277 4.551709 5.875353 3.457209 2.189974 3.923482 3.430172 4.717530 1.093919 2.165096 2.585794 5.850212 5.015054 4.910981 4.909546 0.000000 4.683153 2.568135 6.091239 3.928230 3.443481 3.435528 2.164672 5.443455 2.186049 1.094036 4.975602 4.026984 4.356961 5.898384 5.898310 2.508036 0.000000 2.131946 6.473596 6.149182 4.095521 2.777265 5.126728 5.178057 4.744135 2.874127 4.220825 1.107885 7.586841 6.110089 4.809049 4.458457 2.376302 4.765063 0.000000 2.132008 6.472637 6.148447 4.094525 2.776678 5.125710 5.177318 4.742986 2.874153 4.220613 1.107897 7.586166 6.108804 4.458730 4.806072 2.377540 4.765152 1.808404 0.000000 2.049171 7.495943 6.056485 4.438661 3.337819 5.725195 6.111719 4.589150 3.965875 5.369925 1.100310 8.454029 6.581482 4.283370 4.281038 3.679366 6.073001 1.804894 1.804886 0.000000 4.725375 6.018238 0.988354 3.286650 4.515324 3.716002 5.132290 2.022503 5.738940 5.990454 6.170206 5.723918 3.230610 2.406434 2.404956 6.686932 7.056561 6.712483 6.712266 6.410099 0.000000 6.459513 2.133441 4.447356 4.202150 5.163876 2.858552 2.772796 5.005030 5.120722 4.088663 7.581530 1.107756 2.381131 5.577840 5.861586 6.118055 4.523325 7.805738 7.592915 8.459024 5.287238 0.000000 7.488664 2.048508 5.901298 5.356065 6.101388 3.951354 3.330725 6.359638 5.723039 4.435520 8.457988 1.100306 3.687757 7.060366 7.061684 6.600206 4.502152 8.468828 8.468315 9.426811 6.769887 1.805733 0.000000 6.457803 2.133500 4.446549 4.201021 5.162309 2.857721 2.771552 5.004281 5.118871 4.086882 7.579961 1.107758 2.381517 5.859696 5.578674 6.115925 4.521482 7.592034 7.803559 8.457521 5.285937 1.806492 1.805772 0.000000 C9H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,8,4,7,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s3s4;s5;s7s9;s1;s2;s6;s8;s8;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2682966 0.6521089 0.4343031 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= 4656 NPrTT= 23724 LenC2= 4373 LenP2D= 15105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.79D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.884129445351 -574.934624999735 -0.050495554384 -575.047526786360 -0.112901786625 -575.055022653842 -0.007495867481 -575.058886022911 -0.003863369069 -575.059770488654 -0.000884465743 -575.059795136060 -0.000024647407 -575.059798909627 -0.000003773567 -575.059712293663 0.000086615963 -575.059712345545 -0.000000051882 -575.059712392321 -0.000000046776 -575.059712458712 -0.000000066391 -575.059712460205 -0.000000001493 -575.059712460291 -0.000000000085 -575.059712460329 -0.000000000038 -575.059712460321 0.000000000007 -575.059712460 16 5.723153678431e+02 -2.731041416105e+03 8.903952701165e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.70D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.02D+02 2.08D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 4.53D-01 9.03D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 2.21D-04 1.66D-03. 45 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.90D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 1.56D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 1.13D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 339 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.707 -0.913 118.256 -0.001 0.008 58.240 264.192 8.361 222.334 -0.014 0.024 88.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.300S 2017-08-28T15:48:59.000+02:00 -18.78710 -18.77767 -18.76045 -9.95101 -9.94860 -9.94830 -9.94507 -9.93862 -9.90745 -9.90106 -9.89439 -9.89165 -0.96059 -0.95229 -0.92675 -0.76909 -0.69833 -0.67331 -0.64406 -0.62322 -0.59503 -0.53799 -0.51506 -0.47445 -0.46126 -0.44897 -0.42070 -0.41202 -0.39946 -0.39445 -0.39135 -0.38406 -0.36922 -0.35688 -0.35234 -0.32770 -0.31453 -0.29127 -0.28598 -0.27726 -0.26544 -0.23524 -0.22294 -0.21135 -0.16512 -0.02739 -0.00612 0.03527 0.04511 0.05710 0.09401 0.10160 0.10679 0.11531 0.13196 0.13885 0.14799 0.15897 0.16934 0.17402 0.17615 0.17832 0.18723 0.19593 0.21210 0.21344 0.23354 0.23384 0.24238 0.27097 0.27932 0.28271 0.29359 0.30083 0.30686 0.31029 0.32543 0.32835 0.37148 0.38228 0.38428 0.38569 0.39466 0.40280 0.41385 0.42704 0.42821 0.43942 0.46121 0.47586 0.48690 0.52326 0.52720 0.54934 0.60086 0.63803 0.64446 0.65727 0.67493 0.71815 0.73241 0.74567 0.79827 0.79911 0.80585 0.80908 0.85607 0.87321 0.89667 0.91961 0.94077 0.96229 1.00369 1.04157 1.04367 1.05582 1.06051 1.07002 1.08712 1.09477 1.11633 1.13371 1.14777 1.17406 1.23349 1.27970 1.35141 1.37637 1.47213 1.65601 1.77046 1.82925 22.29056 22.51594 22.52445 22.54351 22.58882 22.61072 22.68527 22.72809 22.80670 41.48221 41.55638 41.58441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.284119 -0.273014 -0.485015 0.281702 0.164662 -0.489038 0.339748 -0.416621 -0.329176 -0.376294 -0.534750 -0.536962 0.301959 0.218508 0.218511 0.238110 0.246397 0.219620 0.219666 0.239680 0.353843 0.221844 0.238868 0.221873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.284119 -0.273014 -0.131172 0.281702 0.164662 -0.187079 0.339748 0.020398 -0.091066 -0.129897 0.144215 0.145622 0.00000 7.80995675e-01 4.06543105e-01 -1.24571623e-03 1.51707472e+02 -9.13220181e-01 1.18256196e+02 -5.57789475e-04 7.85517439e-03 5.82401980e+01 -16.3914 -12.2672 -7.6820 -0.0007 -0.0006 -0.0005 57.5313 63.9520 107.2979 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.5288 63.9169 107.2539 149.6381 151.1740 180.5168 181.0980 226.6699 241.8296 255.2294 264.6430 352.2182 370.7458 417.4691 444.2673 467.7280 547.3093 573.3112 588.4057 667.9648 720.9483 750.6140 799.9521 886.3609 908.8060 921.1967 984.1793 989.6939 1004.1450 1009.1625 1095.3684 1111.6107 1112.2251 1139.6788 1154.1662 1157.4568 1190.9766 1196.2898 1198.9532 1248.9575 1289.0937 1374.5755 1403.7112 1421.6418 1435.9777 1445.0014 1463.0162 1463.7886 1464.8861 1470.5364 1474.6364 1493.3973 1602.2374 1621.8154 2940.6315 2954.4534 2956.0711 2983.0427 3040.2459 3041.6269 3118.6660 3118.9911 3151.2608 3172.5661 3183.5179 3592.2449 2.9597 3.4782 3.3925 4.3286 3.1333 3.5107 1.8818 1.1530 1.1590 1.3038 3.6314 5.4536 5.2871 5.4049 2.9982 4.8456 4.9137 3.0500 4.0389 6.2318 3.7045 5.2445 1.4562 1.3618 4.5982 1.3555 7.3552 7.5764 5.0673 1.7604 2.1681 1.2610 1.2608 1.3333 1.3473 1.2988 1.3943 2.5326 1.0620 2.3866 1.7833 3.4600 2.0461 1.8925 1.2051 1.5742 1.0500 1.0507 1.1607 1.1657 1.0526 2.1731 8.2140 6.7844 1.0553 1.0329 1.0329 1.1049 1.1038 1.1037 1.0992 1.0994 1.0872 1.0964 1.0905 1.0665 0.0058 0.0084 0.0230 0.0571 0.0422 0.0674 0.0364 0.0349 0.0399 0.0500 0.1498 0.3986 0.4282 0.5550 0.3487 0.6246 0.8672 0.5907 0.8239 1.6382 1.1345 1.7409 0.5490 0.6303 2.2376 0.6778 4.1976 4.3723 3.0104 1.0563 1.5327 0.9181 0.9189 1.0203 1.0574 1.0252 1.1652 2.1354 0.8995 2.1935 1.7460 3.8518 2.3754 2.2536 1.4641 1.9367 1.3241 1.3264 1.4675 1.4852 1.3486 2.8555 12.4240 10.5139 5.3764 5.3119 5.3180 5.7931 6.0110 6.0161 6.2986 6.3011 6.3611 6.5021 6.5117 8.1089 5.8010 5.1557 2.1862 3.9971 16.7828 5.4134 21.4693 33.8899 44.0989 76.3533 2.4939 6.2113 0.0793 1.4284 1.4013 3.4959 14.2072 6.0037 0.9452 27.5246 0.9700 14.5096 49.4528 32.2072 10.0689 0.1751 81.3871 22.0038 110.2624 0.3743 5.4822 0.2213 0.0596 58.6751 35.3108 13.3992 17.7763 248.6120 0.2517 5.2433 18.8705 12.6241 62.8407 22.6069 3.9154 4.4934 12.6682 12.0621 46.5496 163.5003 0.7949 95.3159 1.7158 13.8208 39.8275 114.0062 29.4620 39.7923 48.0906 56.1153 33.2240 22.8652 9.6897 9.4395 3.4153 5.6056 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.06 -0.04 0.03 0.09 0.04 -0.03 0.09 0.00 0.00 0.12 0.00 0.00 0.13 -0.17 0.08 -0.29 0.17 -0.08 -0.29 0.00 0.00 -0.39 0.00 0.00 0.01 -0.15 0.10 -0.30 0.00 0.00 -0.36 0.15 -0.10 -0.30 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 0.29 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 0.00 -0.06 0.30 -0.08 -0.37 -0.30 0.08 -0.37 0.00 0.00 0.10 0.00 0.00 0.18 0.05 -0.14 0.18 -0.05 0.14 0.18 0.00 0.00 0.06 0.00 0.00 0.17 -0.06 0.12 -0.22 0.00 0.00 -0.15 0.06 -0.12 -0.21 0.00 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