Gaussian 09 GINC-KIMIK2070 CBGUSER 000140185 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3670.inp" -scrdir="/scratch/" chk=000140185.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 2 16 3 4 9 6 10 11 5 7 12 13 14 8 15 17 18 19 20 1.4466 0.9766 1.5361 1.5219 1.1144 1.4994 1.1146 1.1082 1.4929 1.3341 1.0971 1.0995 1.1024 1.3311 1.0939 1.0791 1.08 1.0801 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 10 2 2 5 4 4 4 12 12 13 3 3 8 4 4 17 6 6 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 16 3 4 9 4 9 9 6 10 11 10 11 11 5 7 7 12 13 14 13 14 14 8 15 15 17 18 18 19 20 20 110.2556 104.5031 110.098 107.2536 111.6727 111.4454 111.5388 111.5812 108.7504 109.7478 108.6662 111.8824 106.0077 115.9865 120.8396 123.1693 112.399 110.7558 111.6615 107.2652 107.5898 106.8969 123.7254 114.0868 122.1796 124.0652 123.2733 112.6606 123.068 124.0918 112.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 1 1 1 4 4 4 9 9 9 1 1 3 3 9 9 2 2 10 10 11 11 2 2 2 7 7 7 2 2 5 5 3 3 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 3 4 9 6 10 11 6 10 11 6 10 11 5 7 5 7 5 7 8 15 8 15 8 15 12 13 14 12 13 14 17 18 17 18 19 20 19 20 -177.4488 -57.3929 64.1409 -76.059 43.792 159.341 164.9459 -75.2031 40.3459 39.457 159.308 -85.143 -44.0349 136.7187 71.5831 -107.6634 -162.9797 17.7739 -135.1965 45.8263 104.9029 -74.0743 -11.7998 169.223 145.4275 -94.606 24.4039 -35.3455 84.621 -156.3691 -0.2846 179.349 -179.4754 0.1583 -178.837 1.0015 0.0597 179.8982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2557 LenP2D= 9268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.03D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00323 0.00437 0.00704 0.01070 0.01411 0.01722 0.02841 0.02999 0.03009 0.03265 0.04229 0.05081 0.05531 0.05907 0.07174 0.07286 0.08118 0.09269 0.12861 0.14162 0.15684 0.15992 0.16000 0.16001 0.16008 0.16040 0.16074 0.16202 0.17070 0.20058 0.22022 0.22517 0.24976 0.25049 0.29078 0.30647 0.32138 0.32278 0.32550 0.32906 0.33412 0.33507 0.33787 0.34031 0.34557 0.35995 0.36016 0.36090 0.36531 0.39638 0.51735 0.58267 0.59286 RFO step: Lambda=-1.69118574D-07. 1 2 3 0.00187510 0.00000326 0.00000000 0.00000308 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.81254 1.87281 2.92189 2.88557 2.09933 2.86087 2.09490 2.08991 2.86690 2.57053 2.08465 2.09276 2.08932 2.56397 2.07677 2.07403 2.07166 2.07121 2.07475 1.88744 1.83245 1.92951 1.91020 1.98726 1.90325 1.89950 1.95829 1.87681 1.90503 1.91086 1.92881 1.88178 2.04328 2.09308 2.14666 1.94639 1.93850 1.92877 1.88171 1.90096 1.86490 2.17982 2.00749 2.09587 2.12177 2.12632 2.03505 2.12215 2.12459 2.03644 3.12132 -1.01151 1.08057 -1.11084 0.99137 3.02828 3.05953 -1.12144 0.91547 0.93466 3.03687 -1.20940 -1.07368 2.04902 0.98406 -2.17642 3.11100 -0.04948 -2.20679 0.93158 1.99403 -1.15079 -0.07621 3.06216 2.93867 -1.24513 0.82151 -0.18340 1.91598 -2.30056 0.02346 -3.12734 -3.13819 -0.00580 -3.13679 0.00157 0.00818 -3.13665 -0.00011 0.00001 0.00007 0.00001 0.00000 -0.00006 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00006 -0.00004 -0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00006 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00022 -0.00003 -0.00001 -0.00001 0.00005 -0.00010 -0.00005 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00004 -0.00005 -0.00014 0.00017 0.00004 -0.00020 0.00024 -0.00010 0.00005 -0.00013 0.00009 0.00005 -0.00010 0.00004 0.00004 -0.00005 0.00002 0.00000 0.00010 -0.00001 0.00013 -0.00002 -0.00021 0.00012 -0.00013 0.00001 -0.00001 0.00005 -0.00004 0.00003 0.00003 -0.00006 -0.00021 -0.00044 -0.00043 -0.00048 -0.00047 -0.00045 -0.00048 -0.00047 -0.00045 -0.00039 -0.00038 -0.00036 0.00038 0.00056 0.00019 0.00037 0.00028 0.00046 -0.00026 -0.00032 -0.00016 -0.00023 -0.00017 -0.00024 0.00234 0.00258 0.00237 0.00216 0.00240 0.00218 -0.00047 -0.00067 -0.00028 -0.00048 -0.00010 -0.00005 -0.00003 0.00002 -0.00029 0.00001 0.00009 0.00007 -0.00001 -0.00020 -0.00013 0.00015 -0.00012 -0.00006 -0.00005 -0.00010 -0.00001 -0.00010 0.00006 -0.00007 -0.00017 -0.00011 -0.00012 0.00031 0.00025 0.00024 -0.00006 -0.00012 -0.00037 0.00005 -0.00012 -0.00014 -0.00017 -0.00013 0.00033 0.00022 0.00002 0.00004 -0.00006 -0.00001 0.00004 -0.00040 0.00008 0.00027 0.00003 -0.00013 0.00020 -0.00007 -0.00020 -0.00011 0.00031 -0.00025 -0.00006 0.00032 -0.00265 -0.00250 -0.00232 0.00023 -0.00010 0.00000 -0.00017 -0.00050 -0.00040 0.00012 -0.00021 -0.00011 -0.00073 -0.00024 -0.00032 0.00017 -0.00085 -0.00035 -0.00186 -0.00154 -0.00152 -0.00121 -0.00192 -0.00160 0.00170 0.00183 0.00164 0.00119 0.00131 0.00112 -0.00003 -0.00068 0.00049 -0.00016 0.00032 0.00040 -0.00001 0.00007 -0.00036 0.00002 0.00032 0.00004 -0.00002 -0.00022 -0.00008 0.00005 -0.00016 -0.00006 -0.00008 -0.00008 0.00003 -0.00009 0.00003 -0.00007 -0.00014 -0.00011 -0.00009 0.00026 0.00011 0.00041 -0.00001 -0.00032 -0.00014 -0.00005 -0.00007 -0.00027 -0.00007 -0.00008 0.00023 0.00026 0.00007 -0.00001 -0.00004 -0.00001 0.00014 -0.00041 0.00022 0.00026 -0.00018 -0.00001 0.00007 -0.00006 -0.00021 -0.00006 0.00027 -0.00022 -0.00003 0.00026 -0.00286 -0.00294 -0.00275 -0.00025 -0.00056 -0.00044 -0.00065 -0.00097 -0.00085 -0.00027 -0.00059 -0.00047 -0.00035 0.00032 -0.00013 0.00054 -0.00056 0.00011 -0.00212 -0.00187 -0.00168 -0.00143 -0.00209 -0.00184 0.00404 0.00441 0.00400 0.00335 0.00371 0.00331 -0.00050 -0.00135 0.00022 -0.00063 0.00022 0.00035 -0.00004 0.00009 2.81218 1.87283 2.92221 2.88561 2.09931 2.86066 2.09482 2.08996 2.86674 2.57047 2.08457 2.09268 2.08935 2.56388 2.07681 2.07397 2.07152 2.07110 2.07466 1.88771 1.83256 1.92992 1.91019 1.98694 1.90311 1.89945 1.95823 1.87654 1.90496 1.91078 1.92904 1.88204 2.04334 2.09307 2.14662 1.94638 1.93864 1.92836 1.88193 1.90121 1.86472 2.17981 2.00756 2.09581 2.12156 2.12626 2.03532 2.12193 2.12455 2.03670 3.11847 -1.01445 1.07782 -1.11109 0.99080 3.02784 3.05888 -1.12241 0.91463 0.93439 3.03629 -1.20986 -1.07404 2.04934 0.98393 -2.17588 3.11044 -0.04937 -2.20891 0.92971 1.99234 -1.15222 -0.07830 3.06032 2.94271 -1.24073 0.82551 -0.18006 1.91969 -2.29726 0.02296 -3.12869 -3.13797 -0.00643 -3.13657 0.00192 0.00814 -3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.008461 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.274639e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 2 16 3 4 9 6 10 11 5 7 12 13 14 8 15 17 18 19 20 1.4883 0.991 1.5462 1.527 1.1109 1.5139 1.1086 1.1059 1.5171 1.3603 1.1031 1.1074 1.1056 1.3568 1.099 1.0975 1.0963 1.096 1.0979 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 1 3 3 4 2 2 2 6 6 10 2 2 5 4 4 4 12 12 13 3 3 8 4 4 17 6 6 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 16 3 4 9 4 9 9 6 10 11 10 11 11 5 7 7 12 13 14 13 14 14 8 15 15 17 18 18 19 20 20 108.1426 104.9915 110.5527 109.4465 113.8617 109.0479 108.8332 112.202 107.5331 109.1503 109.4843 110.5127 107.8183 117.0711 119.9249 122.9946 111.52 111.068 110.5103 107.8141 108.9169 106.8508 124.8945 115.0208 120.0844 121.5687 121.8294 116.5999 121.5903 121.7299 116.6795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 16 16 16 1 1 1 4 4 4 9 9 9 1 1 3 3 9 9 2 2 10 10 11 11 2 2 2 7 7 7 2 2 5 5 3 3 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 3 4 9 6 10 11 6 10 11 6 10 11 5 7 5 7 5 7 8 15 8 15 8 15 12 13 14 12 13 14 17 18 17 18 19 20 19 178.8386 -57.9551 61.9121 -63.6466 56.8013 173.5078 175.2984 -64.2538 52.4527 53.5522 174.0001 -69.2934 -61.5176 117.4002 56.3824 -124.6999 178.2473 -2.8349 -126.4398 53.3755 114.2493 -65.9354 -4.3666 175.4487 168.3734 -71.341 47.0691 -10.5083 109.7773 -131.8126 1.3439 -179.1833 -179.8051 -0.3323 -179.7248 0.0898 0.4686 -DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.446558 0.000000 2.359014 1.536063 0.000000 2.433432 1.521870 2.530258 0.000000 2.858376 2.556492 3.186459 1.492858 0.000000 2.994341 2.510359 1.499378 3.843564 4.619179 0.000000 3.567760 2.485507 3.468736 1.334147 2.487557 4.648989 0.000000 4.314046 3.656331 2.497193 4.845745 5.674464 1.331054 5.457964 0.000000 2.071368 1.114360 2.202942 2.191605 3.495425 2.647945 2.638754 3.637142 0.000000 2.456335 2.168525 1.114597 2.895773 3.002838 2.135464 4.047474 3.110724 3.088059 0.000000 3.308819 2.176681 1.108205 2.636853 3.330805 2.171366 3.276192 2.661648 2.711701 1.775302 0.000000 3.645109 3.439459 4.249406 2.163399 1.097056 5.666857 2.720668 6.726758 4.236343 4.096309 4.339527 0.000000 3.585213 3.107023 3.238832 2.144994 1.099530 4.725957 2.985614 5.618303 4.096445 2.901955 3.118788 1.768761 0.000000 2.370994 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-0.23835 -0.43128 0.45978 0.18911 -0.00566 0.04384 -0.02839 -0.43638 -0.01868 0.92902 0.69730 0.22113 -1.38675 0.26170 0.07918 -0.58994 -0.22474 -0.61775 -0.00222 0.86580 0.26193 0.30094 0.73149 1.56856 0.14912 0.81257 0.72818 0.12744 0.46968 -0.10483 -0.56195 -0.98083 1.83660 -1.51316 -0.42114 0.89478 0.34456 0.06701 0.18916 -0.36984 -0.27456 -0.08021 0.68374 0.55727 0.12401 0.73968 -0.15601 -0.36693 -0.36234 -0.16361 -0.50416 -0.50355 -1.33547 0.84881 2.65804 -0.21003 0.14447 1.62890 -1.42983 0.04975 -0.04572 -0.01396 -0.04048 0.01551 -0.01412 -0.04793 0.07467 -0.01042 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13230 0.85952 0.94177 0.91064 1.19564 1.00467 1.25869 0.40502 0.27363 0.46410 1.17445 0.81400 0.74404 0.62089 0.90686 0.70707 0.93778 0.09620 0.01784 0.22518 1.17425 0.81414 0.73064 0.63992 0.86730 0.93050 0.88908 0.06774 0.22074 0.14476 1.17446 0.81401 0.76235 0.32457 0.86479 0.84891 0.85442 -0.08737 0.04253 -0.10906 1.17415 0.81432 0.72197 0.72484 0.92378 0.93420 0.89462 0.22242 0.23691 0.17494 1.17447 0.81412 0.76337 0.43306 0.89268 0.91783 0.77673 -0.01232 0.06822 0.18604 1.17436 0.81419 0.74642 0.62424 0.90403 0.86205 0.88804 0.28738 0.19621 0.26546 1.17440 0.81425 0.75369 0.57485 0.92790 0.91247 0.80067 0.19067 0.18909 0.27897 0.51459 0.26554 0.50429 0.27050 0.51077 0.26774 0.51145 0.25998 0.50996 0.25424 0.50654 0.24195 0.51547 0.23775 0.49541 0.16121 0.52080 0.24378 0.52044 0.25286 0.52074 0.26097 0.52113 0.25722 1.4172 0.3952 -0.4379 1.5351 -48.6043 -50.0739 -48.7377 -2.3167 0.4797 2.1347 0.5343 -0.9352 0.4010 -2.3167 0.4797 2.1347 -0.0272 -3.8571 -5.3178 4.1134 -0.2472 -3.2492 3.1897 -2.8754 -6.4551 -1.0288 -1165.0826 -295.1657 -199.9023 13.7922 9.9773 -4.1157 24.1574 -24.5934 14.3548 -234.0444 -252.2284 -76.3989 11.7391 -21.2190 7.0263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.488330 0.000000 2.407575 1.546198 0.000000 2.478407 1.526978 2.575383 0.000000 3.078723 2.596494 3.129098 1.517100 0.000000 2.916986 2.540020 1.513909 3.911760 4.567866 0.000000 3.505210 2.500873 3.647217 1.360265 2.529721 4.872410 0.000000 4.231392 3.666369 2.546162 4.950854 5.671992 1.356795 5.747058 0.000000 2.133119 1.110919 2.178542 2.158938 3.522183 2.733675 2.567944 3.608676 0.000000 2.578957 2.156947 1.108574 2.832742 2.812979 2.154166 4.100297 3.218818 3.075351 0.000000 3.377199 2.176174 1.105933 2.765434 3.344699 2.165270 3.593266 2.679980 2.564823 1.789508 0.000000 3.996178 3.533053 4.185830 2.178614 1.103150 5.642793 2.672335 6.714163 4.327778 3.896918 4.277737 0.000000 3.629903 2.971584 2.939670 2.176218 1.107440 4.408854 3.197103 5.374869 3.925745 2.446160 2.940081 1.786296 0.000000 2.698522 2.785668 3.314697 2.167807 1.105622 4.571637 3.308548 5.806415 3.814238 2.787264 3.834081 1.797265 1.777269 0.000000 2.604378 2.812299 2.215185 4.278127 4.882521 1.098981 5.293124 2.131560 3.031827 2.598179 3.117738 5.964005 4.885055 4.651539 0.000000 0.991048 2.028765 3.279737 2.635377 3.328989 3.805946 3.381431 5.070109 2.397965 3.498966 4.147448 4.046902 4.109861 2.941742 3.449595 0.000000 3.768197 2.724539 3.913760 2.148968 3.535013 4.893465 1.097532 5.628902 2.315135 4.602296 3.830748 3.765963 4.143258 4.226178 5.312065 3.578108 0.000000 4.423343 3.517809 4.569788 2.150596 2.785544 5.883854 1.096275 6.745398 3.664084 4.882922 4.420211 2.474581 3.448661 3.650095 6.324315 4.227161 1.866514 0.000000 4.899545 4.549303 3.543348 5.924923 6.666582 2.144809 6.705105 1.096038 4.400435 4.144826 3.772788 7.725580 6.407055 6.709958 2.481911 5.698579 6.507647 7.734397 0.000000 4.873681 4.012118 2.817139 5.070404 5.784776 2.147824 5.741491 1.097909 3.920821 3.515668 2.493202 6.758761 5.358437 6.103068 3.118966 5.695649 5.619212 6.663147 1.867434 0.000000 3.5625640 1.0414987 0.9976440 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2551 LenP2D= 9244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.415005738923 -348.485704751910 -0.070699012987 -348.625395070276 -0.139690318366 -348.631496699502 -0.006101629226 -348.633881195901 -0.002384496399 -348.633902106256 -0.000020910355 -348.633908230950 -0.000006124694 -348.633937159347 -0.000028928397 -348.633937219904 -0.000000060557 -348.633937210345 0.000000009559 -348.633937231743 -0.000000021398 -348.633937232900 -0.000000001156 -348.633937232932 -0.000000000033 -348.633937232936 -0.000000000004 -348.633937233 14 3.472249178882e+02 -1.546541888206e+03 4.833661911958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15913980. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57561574e-01 1.55490230e-01 -1.72302438e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010637417 -0.020875102 0.006550410 0.003412976 0.005917033 -0.000306155 0.001087672 0.005386289 0.008034088 -0.011609574 -0.010421193 -0.002359715 0.004420733 -0.007187848 0.012978311 0.015444090 -0.010885208 0.001828109 0.010886198 0.014980074 -0.011940697 -0.021336998 0.010447119 -0.003240756 0.001191074 0.008570114 0.004260868 0.003839545 -0.000176984 -0.004200855 -0.002490328 -0.000837385 -0.002698180 0.004699765 0.001867174 -0.000544349 -0.001007865 0.002349942 0.004914545 -0.001146213 -0.000507950 -0.000732108 -0.003270968 -0.003024076 -0.001833056 0.008264991 -0.004405221 -0.007910620 -0.009545746 0.001943157 -0.010376187 0.011030425 0.002183078 0.006905308 -0.009711996 -0.005949500 -0.006086926 0.006479637 0.010626488 0.006757966 0.021336998 0.007914648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -348.642938296689 -348.642988500266 -0.000050203577 -348.642988399100 0.000000101166 -348.643074040240 -0.000085641140 -348.643074080743 -0.000000040502 -348.643074136490 -0.000000055747 -348.643074153185 -0.000000016695 -348.643074156308 -0.000000003122 -348.643074156383 -0.000000000076 -348.643074156395 -0.000000000011 -348.643074156394 0.000000000001 -348.643074156 11 3.467902839581e+02 -1.536944276597e+03 4.788254577281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15912979. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -18.759168 -9.953872 -9.917108 -9.897699 -9.897031 -9.894477 -9.890415 -9.885489 -0.924267 -0.738888 -0.707498 -0.644212 -0.623208 -0.563591 -0.493743 -0.482516 -0.455445 -0.420039 -0.401357 -0.384830 -0.369773 -0.361690 -0.350609 -0.330448 -0.322620 -0.309167 -0.296894 -0.277069 -0.231704 -0.220303 -0.215102 -0.034874 -0.013485 0.052925 0.094421 0.104402 0.116315 0.125721 0.130988 0.137112 0.139386 0.151753 0.161524 0.166000 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-0.39376 -0.29431 0.42116 0.80649 0.10760 -0.17460 0.42944 0.15430 0.84975 -0.05369 0.15846 0.69439 -0.21841 -0.64042 0.42282 0.09802 -0.51350 0.12229 1.25681 2.03089 -1.66247 0.25130 0.21554 1.86892 -1.42051 -0.07898 -0.03059 -0.02199 -0.03779 0.03220 0.01141 -0.03018 0.08094 -0.00981 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13238 0.85945 0.94568 0.92611 1.20706 1.00350 1.21678 0.43250 0.30632 0.42519 1.17449 0.81400 0.74170 0.63428 0.89783 0.70581 0.92941 0.08530 0.02824 0.22405 1.17426 0.81417 0.72918 0.65200 0.86416 0.92769 0.88956 0.07980 0.21990 0.15010 1.17451 0.81405 0.76356 0.33741 0.87373 0.80329 0.86426 -0.11198 0.08642 -0.14548 1.17419 0.81432 0.72258 0.73565 0.92187 0.92751 0.88261 0.23139 0.23286 0.16944 1.17450 0.81413 0.76265 0.45220 0.88481 0.92628 0.75330 -0.01227 0.06920 0.19632 1.17443 0.81422 0.74878 0.63855 0.90851 0.81680 0.89245 0.26362 0.23423 0.25710 1.17446 0.81429 0.75340 0.58946 0.91888 0.91047 0.77911 0.18163 0.18517 0.29267 0.51578 0.26918 0.50860 0.26687 0.51122 0.26932 0.51016 0.26686 0.50807 0.25798 0.50568 0.24998 0.51273 0.23704 0.48898 0.16861 0.51301 0.26215 0.51302 0.26152 0.51318 0.27171 0.51331 0.27263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C H H H H H H H H H H H H -0.454963 -0.235108 -0.500823 0.540223 -0.812407 -0.021135 -0.748671 -0.599528 0.215042 0.224524 0.219465 0.222976 0.233947 0.244344 0.250233 0.342411 0.224838 0.225461 0.215115 0.214056 0.00000 5.80323367e-01 2.47433881e-01 -1.53678192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4750 0.6289 -0.3906 1.6504 -48.8350 -51.0375 -48.2209 -1.6417 0.1900 1.4350 0.5295 -1.6730 1.1435 -1.6417 0.1900 1.4350 1.0602 -3.7838 -6.8582 0.5025 -0.0097 -3.9123 6.3518 -3.7630 -5.1441 -0.6508 -1209.2154 -263.5808 -230.0347 19.0831 28.7320 -15.1293 15.5785 -12.9594 7.6251 -243.4090 -268.8380 -73.3825 6.7308 -15.1179 1.5306 0 -348.6430742 5.184E-9 4.641E-5 0.3936481,-1.2438415,0.8501933,-1.2206003,0.1412808,1.066855 C01 [X(C7H12O1)] 0.5803234 0.2474339 -0.1536782 @ 0.000056228 0.000125013 0.000020447 0.000023072 -0.000154204 -0.000041896 -0.000135361 0.000009963 0.000085414 0.000015417 -0.000024997 -0.000008543 0.000030900 0.000034939 0.000071884 0.000045189 -0.000005939 0.000008472 0.000103860 0.000018750 -0.000046908 -0.000053864 0.000060992 0.000036693 -0.000008088 0.000008689 0.000010357 -0.000013151 0.000009843 -0.000030136 0.000028832 0.000032866 -0.000030809 -0.000021918 0.000017109 -0.000012485 0.000007127 -0.000021258 -0.000024702 -0.000017428 0.000004231 -0.000044192 -0.000010802 0.000008702 -0.000022952 -0.000031037 -0.000011791 -0.000036991 -0.000037665 -0.000022511 0.000035160 -0.000063259 -0.000014614 0.000026786 0.000050300 -0.000035888 0.000011975 0.000031645 -0.000039894 -0.000007574 100.07430000000001 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000140185 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4163.inp" -scrdir="/scratch/" chk=000140185-Freq.chk nprocshared=4 mem=3GB #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 000140185 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000162 0.000050 0.012140 0.003193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.889382e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.6854426425 104 240 104 31 31 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.488331 0.000000 2.407574 1.546198 0.000000 2.478406 1.526978 2.575382 0.000000 3.078724 2.596495 3.129098 1.517101 0.000000 2.916985 2.540020 1.513909 3.911760 4.567867 0.000000 3.505211 2.500872 3.647217 1.360266 2.529721 4.872410 0.000000 4.231392 3.666369 2.546163 4.950854 5.671993 1.356796 5.747058 0.000000 2.133119 1.110918 2.178541 2.158938 3.522184 2.733674 2.567944 3.608676 0.000000 2.578957 2.156947 1.108575 2.832742 2.812979 2.154167 4.100297 3.218819 3.075351 0.000000 3.377199 2.176174 1.105933 2.765434 3.344700 2.165270 3.593266 2.679980 2.564822 1.789509 0.000000 3.996178 3.533052 4.185830 2.178614 1.103149 5.642792 2.672334 6.714163 4.327778 3.896917 4.277737 0.000000 3.629904 2.971584 2.939670 2.176218 1.107440 4.408854 3.197103 5.374870 3.925745 2.446160 2.940082 1.786295 0.000000 2.698522 2.785669 3.314697 2.167807 1.105621 4.571636 3.308548 5.806416 3.814238 2.787263 3.834082 1.797264 1.777269 0.000000 2.604378 2.812299 2.215186 4.278127 4.882521 1.098981 5.293125 2.131560 3.031827 2.598180 3.117738 5.964005 4.885056 4.651539 0.000000 0.991048 2.028765 3.279737 2.635377 3.328990 3.805945 3.381431 5.070109 2.397966 3.498965 4.147448 4.046901 4.109861 2.941741 3.449595 0.000000 3.768198 2.724539 3.913760 2.148968 3.535013 4.893465 1.097532 5.628903 2.315135 4.602296 3.830748 3.765964 4.143258 4.226179 5.312066 3.578109 0.000000 4.423343 3.517809 4.569787 2.150596 2.785544 5.883853 1.096275 6.745398 3.664085 4.882922 4.420211 2.474581 3.448661 3.650095 6.324315 4.227161 1.866514 0.000000 4.899545 4.549303 3.543347 5.924922 6.666583 2.144809 6.705104 1.096037 4.400434 4.144827 3.772787 7.725580 6.407055 6.709958 2.481911 5.698579 6.507647 7.734397 0.000000 4.873681 4.012119 2.817140 5.070404 5.784777 2.147825 5.741491 1.097910 3.920820 3.515669 2.493202 6.758761 5.358437 6.103068 3.118966 5.695650 5.619212 6.663147 1.867433 0.000000 C7H12O 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 0 100.07430000000001 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/CRV:1.3,2.3,4.3,6.3/rA:20OCCC3CC3C3C3HHHHHHHHHHHH/rB:s1;s2;s2;s4;s3;s4;s6;s2;s3;s3;s5;s5;s5;s6;s1;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.5625637 1.0414986 0.9976439 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= 2628 NPrTT= 13084 LenC2= 2551 LenP2D= 9244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.96D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -348.440403785576 -348.502057907509 -0.061654121933 -348.631416294096 -0.129358386588 -348.639529040456 -0.008112746359 -348.642897704737 -0.003368664282 -348.642985906585 -0.000088201847 -348.642997709116 -0.000011802532 -348.642998786708 -0.000001077592 -348.643075208371 -0.000076421663 -348.643075205768 0.000000002603 -348.643075290288 -0.000000084521 -348.643075322435 -0.000000032146 -348.643075323233 -0.000000000799 -348.643075323332 -0.000000000099 -348.643075323354 -0.000000000022 -348.643075323351 0.000000000003 -348.643075323 16 3.467902814322e+02 -1.536944225994e+03 4.788254265956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15913155. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15911261. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.59D-15 1.59D-09 XBig12= 1.22D+02 6.42D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.59D-15 1.59D-09 XBig12= 2.40D+01 1.28D+00. 60 vectors produced by pass 2 Test12= 3.59D-15 1.59D-09 XBig12= 9.01D-02 3.63D-02. 60 vectors produced by pass 3 Test12= 3.59D-15 1.59D-09 XBig12= 1.72D-05 4.33D-04. 24 vectors produced by pass 4 Test12= 3.59D-15 1.59D-09 XBig12= 1.08D-09 3.31D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.59D-09 XBig12= 3.01D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 267 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.188 0.372 72.360 2.487 5.094 65.833 150.908 0.762 132.731 9.984 16.694 107.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.300S Mon Oct 2 23:06:53 2017 -18.75917 -9.95387 -9.91711 -9.89770 -9.89703 -9.89447 -9.89041 -9.88549 -0.92427 -0.73889 -0.70750 -0.64421 -0.62321 -0.56359 -0.49374 -0.48252 -0.45545 -0.42004 -0.40136 -0.38483 -0.36977 -0.36169 -0.35061 -0.33045 -0.32262 -0.30917 -0.29689 -0.27707 -0.23170 -0.22030 -0.21510 -0.03487 -0.01349 0.05293 0.09442 0.10440 0.11632 0.12572 0.13099 0.13711 0.13939 0.15175 0.16153 0.16600 0.17193 0.18680 0.19689 0.21711 0.23269 0.24460 0.26000 0.27536 0.28482 0.30137 0.30905 0.31755 0.33217 0.34292 0.35137 0.36049 0.38079 0.40985 0.42639 0.43657 0.45600 0.47048 0.48076 0.50215 0.54640 0.56745 0.59290 0.63546 0.65215 0.66102 0.71155 0.76767 0.83017 0.87783 0.90094 0.91808 0.92687 0.97191 0.99322 1.02565 1.06080 1.10188 1.11156 1.15719 1.16056 1.19296 1.21171 1.23952 1.28056 1.35668 1.40414 1.67313 22.35712 22.46420 22.57705 22.63446 22.65966 22.69263 22.70492 41.49922 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 O C C C C C C C H H H H H H H H H H H H -0.454941 -0.235203 -0.500762 0.540262 -0.812380 -0.021150 -0.748684 -0.599531 0.215052 0.224512 0.219455 0.222966 0.233937 0.244343 0.250233 0.342411 0.224840 0.225460 0.215116 0.214064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.112530 -0.020151 -0.056795 0.540262 -0.111133 0.229084 -0.298384 -0.170352 0.00000 -5.74249214e-01 -2.51940383e-01 -1.68434114e-01 1.01187650e+02 3.72343911e-01 7.23598339e+01 2.48743109e+00 5.09362584e+00 6.58328957e+01 -0.0009 -0.0008 -0.0008 4.6320 9.0689 13.1647 63.9998 80.2341 100.6432 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 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 63.9867 80.2037 100.6392 166.1064 192.1174 240.3211 271.6046 339.8470 352.8783 386.3151 465.1093 527.0723 556.5394 641.9743 721.7067 803.5032 858.4571 928.4290 939.4870 954.2308 959.3484 977.4204 1017.3284 1022.0417 1030.9074 1053.7293 1120.1770 1194.7380 1260.3273 1267.4296 1281.4676 1303.3301 1322.8579 1357.4052 1390.3227 1424.4036 1433.2395 1442.6975 1463.0407 1481.6034 1656.8139 1662.6728 2966.6484 2974.3836 2984.0933 3051.9245 3054.0953 3082.5315 3084.2780 3091.5431 3114.5196 3187.6581 3191.4667 3558.3994 3.1630 2.5379 2.9769 2.3536 1.0571 3.5954 2.7956 2.3656 1.2440 2.2147 2.0296 2.2545 2.6932 1.6044 1.1618 2.9473 2.5259 1.7774 1.3458 1.3265 1.6052 2.1881 1.5610 1.4084 1.6791 1.5680 1.5830 1.4238 1.4191 1.2620 1.2958 2.1272 1.2308 1.4825 1.2402 1.1628 1.1937 1.1243 1.0499 1.0595 4.7157 4.9431 1.0821 1.0393 1.0616 1.0989 1.0958 1.0604 1.0627 1.0998 1.0938 1.1136 1.1139 1.0662 0.0076 0.0096 0.0178 0.0383 0.0230 0.1223 0.1215 0.1610 0.0913 0.1947 0.2587 0.3690 0.4915 0.3896 0.3565 1.1211 1.0968 0.9027 0.6999 0.7116 0.8704 1.2316 0.9518 0.8668 1.0514 1.0258 1.1703 1.1974 1.3281 1.1944 1.2537 2.1289 1.2690 1.6094 1.4124 1.3900 1.4448 1.3787 1.3241 1.3703 7.6268 8.0513 5.6112 5.4175 5.5699 6.0307 6.0219 5.9365 5.9562 6.1930 6.2513 6.6667 6.6845 7.9541 0.7221 0.4505 0.4854 0.2109 0.3035 2.8269 5.6967 23.4701 112.8474 14.3545 8.2709 16.1053 7.3741 19.7339 1.5312 12.6836 10.5846 11.1547 77.0081 71.0460 22.9167 30.0886 13.5600 35.1716 33.5029 3.7875 5.6815 22.4573 6.3260 16.1095 3.8487 2.1775 2.7284 16.9212 28.8294 3.3024 1.8629 20.2269 9.1977 25.8335 15.9986 18.5622 32.2865 9.0626 41.6541 28.0388 11.8597 12.0787 9.2222 23.0752 8.5693 24.6326 31.6180 4.7809 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.08 0.11 0.01 0.08 0.04 0.00 0.04 0.05 0.02 0.00 -0.01 -0.11 0.11 -0.11 0.01 -0.01 0.03 0.17 -0.19 0.05 -0.08 -0.12 -0.17 0.05 0.12 0.03 0.02 0.05 0.05 -0.04 0.04 0.04 -0.10 0.02 -0.15 -0.13 0.25 -0.01 -0.22 0.13 -0.22 0.09 0.02 0.16 0.04 0.10 0.07 0.28 -0.26 0.12 0.20 -0.29 0.03 -0.08 -0.17 -0.20 -0.17 -0.15 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