Gaussian 09 GINC-KIMIK2076 CBGUSER 000069129 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07189999999997 0 1 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7929.inp" -scrdir="/scratch/" chk=000069129.chk nprocshared=4 mem=3GB #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 000069129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 7 15 9 16 10 17 12 18 12 7 8 12 11 9 13 10 11 14 1.3629 0.9725 1.3622 0.9725 1.3622 0.973 1.3607 0.9809 1.2341 1.3949 1.3948 1.4564 1.3949 1.3949 1.0875 1.3948 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 10 12 7 7 8 1 1 6 6 6 9 2 2 8 3 3 9 7 7 10 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 18 8 12 12 6 11 11 9 13 13 8 10 10 9 11 11 10 14 14 5 6 6 109.0974 109.0974 108.3218 111.8485 119.9973 120.8723 119.1303 120.8824 119.1151 120.0025 120.0007 120.9539 119.0404 119.4601 120.5367 120.0032 120.555 119.4458 119.9992 119.9971 120.4401 119.5628 122.2575 112.3974 125.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 13 13 2 2 8 8 3 3 9 9 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 9 9 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 6 11 8 10 9 11 5 6 1 11 1 11 9 13 9 13 4 5 4 5 10 14 10 14 2 10 2 10 3 11 3 11 7 14 7 14 179.9692 0.0447 0.0417 -179.9406 -0.0032 -179.9891 -0.0464 -179.9892 -179.9235 0.0003 0.0513 179.9752 0.0092 179.1883 -179.9661 -0.787 149.9694 -29.9713 -30.0555 150.0038 179.9157 -0.0583 -0.0095 -179.9834 -179.9919 -0.0095 0.8133 -179.2043 -0.0033 179.9826 -179.9855 0.0003 179.9951 -0.0307 0.0092 179.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3343 LenP2D= 12013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.63D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.01877 0.02070 0.02134 0.02156 0.02157 0.02157 0.02163 0.02163 0.02177 0.02188 0.02194 0.02197 0.02209 0.06022 0.12895 0.15749 0.16014 0.16036 0.16182 0.17738 0.20351 0.21998 0.24017 0.24421 0.25000 0.25013 0.25153 0.26133 0.30595 0.34334 0.35180 0.35361 0.41152 0.42606 0.43507 0.45978 0.46724 0.47521 0.48606 0.51053 0.52413 0.52618 0.52876 0.52905 0.53067 0.54701 0.89381 RFO step: Lambda=-6.72887193D-07. 1 2 0.00095094 0.00000056 0.00000094 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.63587 1.87249 2.67399 1.86377 2.62452 1.87969 2.69407 1.87832 2.36616 2.70077 2.69832 2.79272 2.67970 2.63438 2.06772 2.69176 2.65020 2.07053 1.92799 1.95775 1.89875 1.87116 2.06330 2.13583 2.08405 2.07720 2.10373 2.10225 2.11289 2.05165 2.11865 2.20386 1.98019 2.09914 2.09708 2.09598 2.09013 2.09867 2.11647 2.06805 2.09454 1.93869 2.24996 3.14150 0.00023 0.00565 -3.13676 -0.00007 3.14126 0.00030 -3.14032 -3.14069 0.00057 0.00151 -3.14041 -0.00066 3.14062 3.14034 -0.00157 3.14108 0.00058 0.00011 -3.14040 3.14109 -0.00041 -0.00017 3.14151 3.14106 0.00034 -0.00020 -3.14093 0.00058 -3.14074 3.14141 0.00009 -3.14150 0.00001 -0.00017 3.14134 0.00010 0.00005 0.00015 0.00003 0.00017 0.00008 -0.00028 0.00005 0.00012 0.00005 0.00002 0.00014 -0.00009 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00013 0.00003 -0.00001 -0.00005 0.00006 -0.00012 0.00008 0.00004 -0.00002 0.00000 0.00002 0.00014 -0.00013 -0.00001 -0.00001 -0.00004 0.00005 -0.00006 0.00007 -0.00002 -0.00004 0.00012 -0.00008 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00019 0.00015 0.00023 0.00015 0.00033 0.00016 -0.00041 0.00023 0.00020 0.00017 -0.00017 0.00034 -0.00024 -0.00020 0.00008 0.00019 0.00005 0.00005 -0.00012 0.00011 -0.00057 -0.00003 0.00014 -0.00013 -0.00002 -0.00056 0.00053 0.00002 -0.00003 0.00000 0.00003 0.00064 -0.00049 -0.00015 0.00005 -0.00030 0.00025 -0.00023 0.00029 -0.00006 0.00019 0.00009 -0.00027 0.00013 0.00020 -0.00033 -0.00031 -0.00015 -0.00012 -0.00099 -0.00014 -0.00006 -0.00014 -0.00047 -0.00054 0.00019 0.00060 0.00058 0.00099 -0.00050 0.00045 -0.00091 0.00004 -0.00003 -0.00010 0.00004 -0.00003 -0.00014 -0.00015 -0.00056 -0.00058 0.00007 0.00004 0.00009 0.00005 -0.00004 0.00003 0.00000 0.00007 0.00007 0.00000 0.00009 -0.00006 0.00020 0.00006 -0.00066 -0.00006 0.00006 0.00006 0.00007 0.00027 -0.00008 0.00014 -0.00009 -0.00020 0.00002 -0.00005 -0.00024 -0.00031 -0.00031 0.00041 -0.00010 0.00001 0.00008 -0.00005 -0.00005 0.00010 -0.00001 0.00001 0.00000 0.00015 -0.00014 -0.00001 -0.00006 -0.00002 0.00009 -0.00007 0.00028 -0.00020 -0.00018 0.00041 -0.00023 0.00037 0.00002 -0.00107 -0.00100 -0.00020 -0.00011 0.00087 -0.00092 -0.00051 -0.00016 -0.00053 -0.00017 0.00024 0.00011 0.00025 0.00012 0.00129 -0.00069 0.00127 -0.00071 0.00033 0.00027 -0.00003 -0.00009 -0.00005 -0.00013 0.00009 0.00001 -0.00005 -0.00013 0.00002 -0.00006 0.00006 0.00011 0.00014 0.00020 0.00026 0.00015 0.00032 0.00009 0.00053 0.00023 -0.00107 0.00017 0.00025 0.00024 -0.00010 0.00061 -0.00032 -0.00005 -0.00001 0.00000 0.00007 0.00000 -0.00036 -0.00020 -0.00088 0.00039 0.00004 -0.00011 0.00007 -0.00061 0.00048 0.00013 -0.00004 0.00001 0.00003 0.00080 -0.00064 -0.00016 -0.00001 -0.00033 0.00034 -0.00030 0.00057 -0.00026 0.00001 0.00050 -0.00050 0.00051 0.00023 -0.00141 -0.00131 -0.00036 -0.00023 -0.00012 -0.00105 -0.00057 -0.00029 -0.00099 -0.00071 0.00043 0.00071 0.00084 0.00112 0.00079 -0.00025 0.00037 -0.00067 0.00029 0.00017 0.00001 -0.00012 -0.00018 -0.00028 -0.00048 -0.00057 0.00003 -0.00010 0.00011 -0.00001 0.00002 0.00014 0.00014 0.00027 2.63613 1.87264 2.67431 1.86386 2.62505 1.87991 2.69300 1.87849 2.36641 2.70101 2.69821 2.79333 2.67938 2.63433 2.06771 2.69175 2.65026 2.07053 1.92763 1.95755 1.89788 1.87155 2.06334 2.13572 2.08412 2.07660 2.10421 2.10238 2.11284 2.05166 2.11869 2.20465 1.97955 2.09898 2.09707 2.09565 2.09046 2.09836 2.11704 2.06779 2.09454 1.93919 2.24946 -3.14118 0.00046 0.00425 -3.13807 -0.00042 3.14103 0.00018 -3.14137 -3.14126 0.00028 0.00052 -3.14112 -0.00023 3.14133 3.14118 -0.00045 -3.14131 0.00033 0.00047 -3.14107 3.14139 -0.00025 -0.00016 3.14139 3.14088 0.00005 -0.00068 -3.14150 0.00061 -3.14084 3.14153 0.00008 -3.14148 0.00016 -0.00003 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000065 0.003619 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.634300e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 7 15 9 16 10 17 12 18 12 7 8 12 11 9 13 10 11 14 1.3948 0.9909 1.415 0.9863 1.3888 0.9947 1.4256 0.994 1.2521 1.4292 1.4279 1.4778 1.418 1.3941 1.0942 1.4244 1.4024 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 10 12 7 7 8 1 1 6 6 6 9 2 2 8 3 3 9 7 7 10 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 17 18 8 12 12 6 11 11 9 13 13 8 10 10 9 11 11 10 14 14 5 6 6 110.4655 112.1707 108.7905 107.2097 118.2184 122.3742 119.4074 119.0149 120.5348 120.4503 121.0595 117.5507 121.3898 126.2717 113.4565 120.2718 120.1538 120.0909 119.7553 120.2447 121.265 118.4903 120.0081 111.0787 128.9131 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 15 15 16 16 17 17 18 18 8 8 12 12 7 7 12 12 7 7 8 8 1 1 6 6 6 6 13 13 2 2 8 8 3 3 9 1 1 2 2 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 9 9 10 10 12 12 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 6 11 8 10 9 11 5 6 1 11 1 11 9 13 9 13 4 5 4 5 10 14 10 14 2 10 2 10 3 11 3 11 7 14 7 -180.0055 0.0133 0.3239 -179.7228 -0.0039 179.9808 0.017 -179.9269 -179.9485 0.0327 0.0865 -179.9323 -0.0377 179.944 179.9283 -0.0899 -180.0294 0.033 0.006 -179.9316 179.9714 -0.0237 -0.0095 179.9954 179.9696 0.0192 -0.0114 -179.9618 0.0334 -179.9513 179.9898 0.005 -179.9946 0.0007 -0.0098 -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 0 164.07189999999997 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.514685 0.000000 4.758689 2.779455 0.000000 4.091665 4.930054 6.245921 0.000000 2.757285 5.929751 6.408411 2.273070 0.000000 2.398958 3.655325 4.151904 2.341482 2.392388 0.000000 1.362915 4.151849 3.655201 3.586560 2.947561 1.394925 0.000000 3.667062 2.381281 3.663926 2.730643 3.569375 1.394780 2.415922 0.000000 4.152449 1.362246 2.394338 4.100139 4.766751 2.415929 2.789643 1.394885 0.000000 3.653237 2.394182 1.362174 4.918538 5.068223 2.789773 2.415960 2.416003 1.394830 0.000000 2.377663 3.663800 2.381027 4.713624 4.320891 2.416079 1.394888 2.789754 2.415935 1.394864 0.000000 2.842920 4.839564 5.608202 1.360658 1.234100 1.456376 2.480265 2.458481 3.741379 4.246038 3.755773 0.000000 4.559311 2.603459 4.536058 2.453788 3.841889 2.165266 3.407775 1.087489 2.145004 3.394920 3.877076 2.684690 0.000000 2.621129 4.540955 2.612013 5.676724 5.025331 3.404289 2.159722 3.876941 3.398241 2.150370 1.087209 4.637159 4.964215 0.000000 0.972542 5.896844 4.659818 5.037078 3.699275 3.197535 1.915910 4.331798 4.555437 3.768213 2.378755 3.804070 5.307301 2.191377 0.000000 5.902011 0.972524 3.737625 4.586089 5.869909 3.773823 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13226 0.85944 0.95082 0.88409 1.18226 0.98761 1.30884 0.37964 0.17964 0.50898 1.13216 0.85961 0.93737 0.88348 1.17749 0.99312 1.33083 0.40432 0.20570 0.53005 1.13224 0.85948 0.94786 0.88524 1.00901 1.16787 1.30631 0.22937 0.35569 0.51494 1.13227 0.85948 0.94810 0.87038 1.10826 1.12692 1.24789 0.31444 0.33738 0.48417 1.13250 0.85918 0.97508 0.85193 1.17723 1.17370 1.03764 0.30116 0.35777 0.35249 1.17415 0.81396 0.74982 0.38601 0.90261 0.91685 0.86476 -0.08852 -0.18312 0.23088 1.17435 0.81387 0.77363 0.29490 0.88585 0.86930 0.81821 0.06934 -0.06101 0.17895 1.17427 0.81401 0.74410 0.56462 0.91260 0.94386 0.79890 0.06001 0.21042 0.25635 1.17423 0.81401 0.76408 0.25765 0.88542 0.84845 0.87889 0.02460 -0.05462 0.21656 1.17434 0.81397 0.77604 0.26207 0.79685 0.94985 0.83399 -0.01196 0.02289 0.18700 1.17420 0.81413 0.73963 0.53316 0.90695 0.92850 0.84985 0.08707 0.21433 0.28529 1.17451 0.81388 0.80502 0.19438 0.93747 0.79286 0.76359 0.15260 0.12172 0.15481 0.51394 0.23141 0.51225 0.23823 0.49381 0.14744 0.48598 0.13823 0.48424 0.13128 0.47710 0.14018 2.1195 2.3702 0.5363 3.2245 -73.7223 -51.0198 -71.2312 -3.7280 -3.7423 -2.4253 -8.3979 14.3046 -5.9067 -3.7280 -3.7423 -2.4253 3.6702 -9.2750 -1.0634 -4.1976 49.7195 13.7309 -1.8149 -0.7246 -0.8199 0.3541 -1605.3093 -512.8832 -88.4203 -90.1220 -57.9653 31.8068 -16.6042 3.0746 1.1848 -390.2990 -303.9146 -146.6420 6.9477 -4.3547 1.4694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.626931 0.000000 4.860960 2.687067 0.000000 4.302391 5.015344 6.343462 0.000000 2.775107 6.194419 6.591465 2.320722 0.000000 2.433515 3.794309 4.237625 2.394150 2.465053 0.000000 1.394843 4.232525 3.715072 3.745992 3.038533 1.429186 0.000000 3.724737 2.505933 3.709836 2.693077 3.703281 1.427887 2.451789 0.000000 4.218441 1.415016 2.438296 4.085427 4.909233 2.456869 2.823637 1.394053 0.000000 3.721383 2.373992 1.388834 4.998532 5.218755 2.848801 2.445608 2.444248 1.424416 0.000000 2.442591 3.678370 2.418415 4.859324 4.450695 2.471349 1.418037 2.823213 2.445116 1.402423 0.000000 2.897184 5.014764 5.715045 1.425641 1.252116 1.477845 2.547244 2.509018 3.796207 4.326307 3.839578 0.000000 4.592707 2.808736 4.609055 2.253830 3.929662 2.163659 3.432378 1.094191 2.174770 3.446326 3.917170 2.678495 0.000000 2.708339 4.526445 2.632240 5.863885 5.165558 3.471651 2.196380 3.918607 3.430117 2.152500 1.095679 4.739189 5.012676 0.000000 0.990878 6.026216 4.801653 5.275955 3.732426 3.266674 1.973304 4.424396 4.663486 3.874719 2.479130 3.880890 5.379824 2.315884 0.000000 6.137001 0.986265 3.672085 4.763414 6.278117 4.034740 4.755565 2.620422 2.007058 3.235864 4.436674 5.043174 2.513488 5.366900 6.652258 0.000000 5.646085 2.134315 0.994688 6.522942 7.092239 4.651672 4.396911 3.830011 2.442027 1.951467 3.234804 6.099417 4.555449 3.597069 5.687833 3.092579 0.000000 4.809895 5.999052 7.308530 0.993966 2.349808 3.238765 4.488429 3.683443 5.076908 5.949906 5.704726 1.964418 3.214741 6.662028 5.800618 5.706519 7.511920 0.000000 1.6172152 0.6597171 0.4685712 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3330 LenP2D= 11918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -645.432656026377 -645.381095379696 0.051560646681 -645.574802397645 -0.193707017950 -645.546041040118 0.028761357528 -645.662017244972 -0.115976204855 -645.687128171443 -0.025110926471 -645.687715007524 -0.000586836081 -645.687871627893 -0.000156620369 -645.687889930132 -0.000018302238 -645.687893248377 -0.000003318245 -645.687865480397 0.000027767981 -645.687865418497 0.000000061900 -645.687865592737 -0.000000174240 -645.687865602296 -0.000000009559 -645.687865619399 -0.000000017102 -645.687865619783 -0.000000000385 -645.687865619803 -0.000000000020 -645.687865619807 -0.000000000003 -645.687865620 18 6.438091862375e+02 -2.902484769541e+03 9.195611074750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.33865979e-01 9.32498256e-01 2.10978609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.025608945 -0.005208124 0.001770859 0.039723803 0.009488537 -0.001212898 0.016219735 -0.015745026 0.001034471 0.005479858 0.033802102 0.015319899 -0.027469418 -0.015587546 -0.010508737 -0.013409972 0.011570691 0.001750043 0.013112818 -0.004378084 -0.003846079 0.012069824 -0.002635033 0.001230085 -0.037926137 0.002565949 -0.000555709 -0.004975424 -0.008649727 0.000877835 0.008440804 -0.000487176 0.000206130 0.007574310 -0.015457532 -0.005358130 -0.005769536 0.004006514 0.001299502 0.004724459 -0.004535890 0.000439942 0.003648441 -0.015970989 0.001421606 0.000199861 0.014054748 -0.000736555 0.014524118 0.013181963 -0.000897686 -0.010558600 -0.000015379 -0.002234579 0.039723803 0.012957569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -645.704816454316 -645.704974779022 -0.000158324706 -645.704973265437 0.000001513585 -645.704975752329 -0.000002486892 -645.704976477851 -0.000000725522 -645.705029490027 -0.000053012176 -645.705029579205 -0.000000089178 -645.705029544314 0.000000034890 -645.705029590806 -0.000000046492 -645.705029591489 -0.000000000683 -645.705029591494 -0.000000000005 -645.705029591508 -0.000000000013 -645.705029592 12 6.428938497269e+02 -2.875889772933e+03 9.069067768945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.819402 -18.809007 -18.803893 -18.797323 -18.753093 -10.029082 -9.991975 -9.991926 -9.983361 -9.934629 -9.929516 -9.924701 -1.004994 -1.001583 -0.986265 -0.979373 -0.920893 -0.797223 -0.714330 -0.693762 -0.612116 -0.606310 -0.556942 -0.531570 -0.509163 -0.470374 -0.460291 -0.434718 -0.411507 -0.405454 -0.393101 -0.382428 -0.372675 -0.350694 -0.349086 -0.331391 -0.328566 -0.322394 -0.316526 -0.272872 -0.263664 -0.226182 -0.218719 -0.196718 -0.082341 -0.039961 -0.002083 0.010726 0.027060 0.046406 0.055986 0.089403 0.109448 0.114131 0.145327 0.164372 0.167316 0.177187 0.203463 0.214827 0.238303 0.247292 0.247962 0.274890 0.287567 0.310896 0.317070 0.328417 0.345653 0.357639 0.369816 0.381695 0.383894 0.389877 0.395721 0.402701 0.420078 0.425698 0.454080 0.469324 0.498977 0.505476 0.524285 0.539020 0.560492 0.607489 0.618488 0.628625 0.643176 0.658027 0.671879 0.692846 0.715427 0.717756 0.749463 0.778192 0.787374 0.806414 0.824670 0.837156 0.859509 0.865532 0.875288 0.931129 0.953749 0.980798 1.003969 1.072117 1.079560 1.095266 1.131176 1.145107 1.167216 1.281385 1.394023 1.584994 1.657165 1.727597 1.734623 1.755756 22.207700 22.468999 22.550285 22.568972 22.657845 22.676045 22.756967 41.461876 41.483379 41.506238 41.523794 41.557941 29.117414 29.116683 29.116314 29.116663 29.116903 15.957286 15.956599 15.955944 15.955329 15.954037 15.953701 15.953497 2.483488 2.490572 2.583580 2.698502 2.857178 1.649951 1.736432 1.893714 1.858122 1.637286 1.823189 1.694624 1.903825 1.784433 1.768336 1.855324 1.365941 1.247419 2.342754 1.559088 1.738404 1.724155 2.313581 2.282177 1.999877 2.159331 2.322763 1.842625 2.394014 1.675545 2.535532 1.954795 1.959470 1.760315 1.581045 2.158478 1.559010 1.656825 1.740555 1.876939 2.121549 2.035391 2.561433 1.968069 2.446481 2.294585 1.614529 1.965841 1.169824 1.670272 1.243165 1.693732 1.289187 1.232817 1.412776 1.976935 2.374886 2.460673 1.442353 2.488950 1.492611 2.184490 2.051924 1.602150 2.262841 1.535537 1.887118 2.056832 2.990876 1.588167 2.224478 2.669134 2.644439 2.616917 2.856946 2.619564 2.700069 2.679696 2.423247 2.603686 2.410879 2.632611 2.634126 2.386459 2.422634 2.603471 3.094540 3.109289 2.980900 3.151370 2.636686 2.631352 2.841113 3.003952 2.996289 2.754506 2.963597 2.846128 2.940861 2.955305 2.805319 2.750594 2.897159 4.821775 4.959021 5.189551 5.116380 5.112132 57.410997 57.406663 57.402840 57.403304 57.396245 57.398019 57.383118 105.852813 105.848892 105.844341 105.844543 105.841291 6.428938497269D+02 PT720.200S Sat Jun 3 14:31:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.373585 -0.454126 -0.408004 -0.429277 -0.218690 0.232608 0.182613 -0.479144 0.190718 0.194949 -0.533106 0.089157 0.254646 0.249512 0.358744 0.375790 0.384476 0.382720 0.00000 -10.02908 -9.99198 -9.99193 -9.98336 -9.93463 -9.92952 -9.92470 -1.00499 -1.00158 -0.98627 -0.97937 -0.92089 -0.79722 -0.71433 -0.69376 -0.61212 -0.60631 -0.55694 -0.53157 -0.50916 -0.47037 -0.46029 -0.43472 -0.41151 -0.40545 -0.39310 -0.38243 -0.37267 -0.35069 -0.34909 -0.33139 -0.32857 -0.32239 -0.31653 -0.27287 -0.26366 -0.22618 -0.21872 -0.19672 -0.08234 -0.03996 -0.00208 0.01073 0.02706 0.04641 0.05599 0.08940 0.10945 0.11413 0.14533 0.16437 0.16732 0.17719 0.20346 0.21483 0.23830 0.24729 0.24796 0.27489 0.28757 0.31090 0.31707 0.32842 0.34565 0.35764 0.36982 0.38169 0.38389 0.38988 0.39572 0.40270 0.42008 0.42570 0.45408 0.46932 0.49898 0.50548 0.52429 0.53902 0.56049 0.60749 0.61849 0.62863 0.64318 0.65803 0.67188 0.69285 0.71543 0.71776 0.74946 0.77819 0.78737 0.80641 0.82467 0.83716 0.85951 0.86553 0.87529 0.93113 0.95375 0.98080 1.00397 1.07212 1.07956 1.09527 1.13118 1.14511 1.16722 1.28138 1.39402 1.58499 1.65716 1.72760 1.73462 1.75576 22.20770 22.46900 22.55028 22.56897 22.65784 22.67604 22.75697 41.46188 41.48338 41.50624 41.52379 41.55794 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 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 -18.81940 -18.80901 -18.80389 -18.79732 -18.75309 -10.02908 -9.99198 -9.99193 -9.98336 -9.93463 -9.92952 -9.92470 -1.00499 -1.00158 -0.98627 -0.97937 -0.92089 -0.79722 -0.71433 -0.69376 -0.61212 -0.60631 -0.55694 -0.53157 -0.50916 -0.47037 -0.46029 -0.43472 -0.41151 -0.40545 -0.39310 -0.38243 -0.37267 -0.35069 -0.34909 -0.33139 -0.32857 -0.32239 -0.31653 -0.27287 -0.26366 -0.22618 -0.21872 -0.19672 -0.08234 -0.03996 -0.00208 0.01073 0.02706 0.04641 0.05599 0.08940 0.10945 0.11413 0.14533 0.16437 0.16732 0.17719 0.20346 0.21483 0.23830 0.24729 0.24796 0.27489 0.28757 0.31090 0.31707 0.32842 0.34565 0.35764 0.36982 0.38169 0.38389 0.38988 0.39572 0.40270 0.42008 0.42570 0.45408 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13233 0.85937 0.95410 0.89904 1.16731 0.97712 1.30399 0.38343 0.18898 0.51422 1.13224 0.85956 0.93852 0.90178 1.13974 0.99511 1.33364 0.41384 0.23227 0.54377 1.13229 0.85945 0.94900 0.89770 0.99783 1.16174 1.29894 0.24319 0.36065 0.51719 1.13237 0.85940 0.95046 0.89620 1.09011 1.07406 1.27805 0.32747 0.33010 0.53337 1.13255 0.85912 0.97867 0.85453 1.14173 1.21038 1.01780 0.28433 0.36772 0.37463 1.17424 0.81403 0.74505 0.44797 0.88312 0.89703 0.85944 -0.09339 -0.17842 0.25252 1.17445 0.81390 0.77248 0.35274 0.87502 0.84818 0.80063 0.06572 -0.06407 0.18649 1.17431 0.81404 0.74393 0.57514 0.90340 0.94988 0.78136 0.00698 0.21360 0.24844 1.17433 0.81403 0.76096 0.30898 0.86915 0.82562 0.87310 -0.00913 -0.02345 0.22593 1.17442 0.81399 0.77591 0.30789 0.78392 0.94540 0.81273 -0.01167 0.01020 0.19312 1.17424 0.81417 0.73915 0.54040 0.89489 0.92660 0.84410 0.08474 0.20459 0.28434 1.17463 0.81389 0.80288 0.24056 0.92223 0.78117 0.73851 0.13650 0.10359 0.18087 0.50651 0.20926 0.50757 0.24286 0.48410 0.15613 0.47712 0.14331 0.46946 0.13805 0.47328 0.14521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.379922 -0.490465 -0.417995 -0.471588 -0.221463 0.198407 0.174447 -0.411080 0.180477 0.194086 -0.507222 0.105176 0.284232 0.249572 0.359763 0.379575 0.392491 0.381508 0.00000 1.06877203e+00 8.61643976e-01 -3.85956858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7165 2.1901 -0.0981 3.4908 -75.0065 -50.5152 -70.9712 -2.0633 0.2350 -0.1858 -9.5088 14.9824 -5.4736 -2.0633 0.2350 -0.1858 15.4317 -11.1293 -6.1652 4.7196 56.3748 -3.6957 -3.0895 -0.3730 -1.4117 -1.6216 -1728.2808 -527.4874 -70.0507 -87.6483 22.3396 49.0987 -0.1812 22.1572 6.2378 -395.3785 -313.5786 -151.5714 5.6412 5.7634 1.0429 0 -645.7050296 9.092E-9 1.15E-4 -7.0695879,11.1390549,-4.069467,-1.5339785,0.1747092,-0.1381233 C01 [X(C7H6O5)] 1.068772 0.861644 -0.0385957 @ -0.000190721 0.000021872 0.000015998 0.000222443 -0.000007120 0.000025261 0.000168770 -0.000200540 0.000004095 0.000025388 -0.000307244 -0.000013710 -0.000082668 -0.000085833 -0.000034156 0.000043033 -0.000041589 -0.000007313 0.000297163 -0.000002919 -0.000029805 0.000071283 -0.000026883 -0.000005697 -0.000246192 0.000025679 -0.000006792 -0.000161661 0.000136559 -0.000004762 -0.000110826 -0.000070507 -0.000006310 -0.000018856 0.000446311 0.000069334 -0.000003841 -0.000016902 0.000028334 0.000039063 0.000014259 0.000001028 0.000044164 -0.000027184 0.000004292 -0.000028027 0.000014200 -0.000021963 -0.000019382 0.000099133 -0.000003950 -0.000049133 0.000028705 -0.000013884 164.07189999999997 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000069129 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8463.inp" -scrdir="/scratch/" chk=000069129-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 000069129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000456 0.000115 0.004925 0.001514 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.782012e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.3841008803 132 312 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.626930 0.000000 4.860959 2.687067 0.000000 4.302391 5.015344 6.343462 0.000000 2.775107 6.194419 6.591465 2.320723 0.000000 2.433514 3.794309 4.237626 2.394150 2.465054 0.000000 1.394843 4.232524 3.715072 3.745992 3.038534 1.429186 0.000000 3.724736 2.505933 3.709836 2.693077 3.703281 1.427887 2.451789 0.000000 4.218441 1.415015 2.438296 4.085426 4.909234 2.456870 2.823637 1.394053 0.000000 3.721382 2.373991 1.388835 4.998532 5.218755 2.848801 2.445608 2.444248 1.424416 0.000000 2.442591 3.678370 2.418415 4.859324 4.450696 2.471350 1.418038 2.823213 2.445116 1.402423 0.000000 2.897184 5.014764 5.715045 1.425640 1.252116 1.477845 2.547244 2.509017 3.796207 4.326307 3.839579 0.000000 4.592707 2.808736 4.609056 2.253830 3.929663 2.163659 3.432378 1.094191 2.174771 3.446326 3.917171 2.678495 0.000000 2.708338 4.526445 2.632241 5.863885 5.165559 3.471652 2.196381 3.918607 3.430117 2.152501 1.095679 4.739189 5.012677 0.000000 0.990879 6.026216 4.801653 5.275956 3.732426 3.266675 1.973305 4.424396 4.663486 3.874720 2.479130 3.880891 5.379825 2.315884 0.000000 6.137000 0.986266 3.672086 4.763414 6.278117 4.034739 4.755565 2.620422 2.007057 3.235864 4.436674 5.043174 2.513488 5.366900 6.652259 0.000000 5.646085 2.134314 0.994689 6.522942 7.092240 4.651672 4.396911 3.830012 2.442028 1.951468 3.234804 6.099418 4.555449 3.597069 5.687834 3.092579 0.000000 4.809894 5.999052 7.308530 0.993965 2.349808 3.238764 4.488428 3.683443 5.076908 5.949905 5.704726 1.964417 3.214741 6.662027 5.800618 5.706519 7.511920 0.000000 C7H6O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:8,11,6,7,9,10,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:18OOOOO1C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s6;s6;s2s8;s3s9;s7s10;s4s5s6;s8;s11;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.6172154 0.6597171 0.4685711 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= 3570 NPrTT= 18798 LenC2= 3330 LenP2D= 11918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -645.457131773389 -645.384034508855 0.073097264534 -645.590335853612 -0.206301344756 -645.527398482750 0.062937370862 -645.681995895110 -0.154597412360 -645.703664212620 -0.021668317510 -645.704792040909 -0.001127828289 -645.704955378302 -0.000163337393 -645.704971646110 -0.000016267807 -645.704973825193 -0.000002179083 -645.705036030022 -0.000062204829 -645.705035987611 0.000000042412 -645.705036109884 -0.000000122274 -645.705036135637 -0.000000025753 -645.705036146730 -0.000000011093 -645.705036146980 -0.000000000251 -645.705036147022 -0.000000000041 -645.705036147034 -0.000000000012 -645.705036147 18 6.428937900405e+02 -2.875889639470e+03 9.069067124016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 4.56D+02 1.37D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.56D+02 2.60D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 1.07D+00 1.28D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 1.78D-03 6.12D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.74D-07 6.45D-05. 13 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.25D-11 7.23D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 3.04D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.835 -0.128 110.839 -0.003 -0.003 37.905 322.537 11.992 231.885 -0.013 0.025 53.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.900S Sat Jun 3 14:33:40 2017 -18.81940 -18.80901 -18.80389 -18.79732 -18.75309 -10.02908 -9.99198 -9.99193 -9.98336 -9.93463 -9.92952 -9.92470 -1.00499 -1.00158 -0.98627 -0.97937 -0.92089 -0.79723 -0.71433 -0.69376 -0.61212 -0.60631 -0.55694 -0.53157 -0.50916 -0.47037 -0.46029 -0.43472 -0.41151 -0.40546 -0.39310 -0.38243 -0.37268 -0.35069 -0.34909 -0.33139 -0.32857 -0.32239 -0.31653 -0.27287 -0.26366 -0.22618 -0.21872 -0.19672 -0.08234 -0.03996 -0.00208 0.01073 0.02706 0.04640 0.05598 0.08940 0.10945 0.11413 0.14533 0.16437 0.16731 0.17719 0.20346 0.21483 0.23830 0.24729 0.24794 0.27488 0.28756 0.31089 0.31707 0.32842 0.34565 0.35764 0.36982 0.38168 0.38389 0.38987 0.39572 0.40270 0.42004 0.42570 0.45408 0.46933 0.49898 0.50549 0.52429 0.53902 0.56049 0.60749 0.61850 0.62862 0.64318 0.65803 0.67188 0.69285 0.71543 0.71775 0.74946 0.77819 0.78738 0.80641 0.82467 0.83716 0.85951 0.86553 0.87529 0.93113 0.95375 0.98079 1.00396 1.07211 1.07956 1.09526 1.13118 1.14510 1.16721 1.28137 1.39402 1.58499 1.65716 1.72760 1.73462 1.75576 22.20770 22.46900 22.55028 22.56897 22.65784 22.67604 22.75696 41.46188 41.48338 41.50624 41.52379 41.55794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C H H H H H H -0.379918 -0.490466 -0.417996 -0.471588 -0.221463 0.198426 0.174458 -0.411112 0.180471 0.194112 -0.507249 0.105179 0.284232 0.249577 0.359762 0.379575 0.392491 0.381510 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 O O C C C C C C C -0.020157 -0.110890 -0.025504 -0.090078 -0.221463 0.198426 0.174458 -0.126881 0.180471 0.194112 -0.257673 0.105179 0.00000 -1.08186204e+00 -8.46048094e-01 3.15322800e-03 1.45834610e+02 -1.28357251e-01 1.10838692e+02 -3.07486795e-03 -2.75706409e-03 3.79050923e+01 -4.5608 -0.0010 -0.0005 0.0002 3.8802 7.4301 48.1741 89.8528 162.0744 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 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 48.1720 89.8496 162.0731 186.5625 240.7232 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