Gaussian 09 GINC-KIMIK2104 CBGUSER 000010953 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27283.inp" -scrdir="/scratch/" chk=000010953.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 000010953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 8 9 6 10 11 7 12 13 14 15 1.4419 1.3538 1.2293 1.5135 1.5141 1.0955 1.0969 1.5136 1.0966 1.0949 1.5069 1.0963 1.0957 1.0948 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 14 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 2 5 5 123.1683 109.2647 110.3458 109.9054 110.0074 110.0255 107.2731 108.5415 109.5103 110.8335 109.8871 110.3586 107.7026 114.4481 109.9926 108.84 107.1527 108.2481 107.9608 113.571 107.2922 107.378 109.8635 111.1035 107.3688 121.1834 117.571 121.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 12 12 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 14 15 2 5 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 1 2 1 2 1 2 -32.4838 -154.0904 90.7568 -165.2101 20.2594 -60.1579 59.8082 178.4935 178.7674 -61.2665 57.4188 60.6629 -179.3709 -60.6856 49.4457 -71.2281 170.6821 170.726 50.0522 -68.0377 -71.3019 168.0243 49.9345 51.534 171.6954 -69.642 -68.197 51.9644 170.6271 173.1738 -66.6648 51.9979 -28.7799 156.6798 93.454 -81.0862 -150.3416 35.1182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1690 LenP2D= 6554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.12D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00889 0.00970 0.02642 0.03002 0.04000 0.04586 0.05078 0.05152 0.05347 0.05776 0.06183 0.07922 0.07932 0.07988 0.09907 0.10272 0.12086 0.12503 0.12789 0.17465 0.18896 0.20998 0.24623 0.27431 0.30012 0.30299 0.31193 0.33277 0.34043 0.34119 0.34159 0.34182 0.34226 0.34281 0.34506 0.35719 0.47049 0.90981 RFO step: Lambda=-1.54734194D-07. 1 2 0.00078918 0.00000072 0.00000197 0.00000187 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.82871 2.65540 2.35571 2.91354 2.91670 2.08775 2.09354 2.89415 2.09217 2.09042 2.89702 2.09524 2.08531 2.08241 2.09192 2.12822 1.90911 1.94070 1.90886 1.91680 1.92078 1.86727 1.90757 1.92081 1.94149 1.92364 1.89512 1.87493 2.01657 1.91626 1.95830 1.84502 1.86443 1.85300 1.98034 1.81587 1.85904 1.96593 1.93416 1.90151 2.06042 2.07594 2.14498 -0.50220 -2.64477 1.63055 -2.99075 0.21423 -1.06391 1.05091 3.12682 3.09925 -1.06912 1.00680 1.04090 -3.12747 -1.05155 0.79265 -1.29133 2.93567 2.92705 0.84307 -1.21311 -1.30488 2.89433 0.83814 0.92162 2.97902 -1.16886 -1.19148 0.86592 3.00123 3.04236 -1.18342 0.95188 -0.36753 2.84069 1.75516 -1.31980 -2.55955 0.64868 -0.00013 -0.00006 0.00019 0.00000 0.00001 0.00000 0.00001 0.00005 0.00000 0.00002 0.00007 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00048 -0.00039 0.00033 0.00006 0.00023 0.00005 0.00003 0.00031 0.00005 0.00004 0.00046 0.00007 0.00003 0.00003 0.00012 0.00044 0.00010 -0.00003 -0.00003 -0.00011 -0.00004 0.00011 -0.00005 0.00003 -0.00009 0.00004 -0.00004 0.00011 -0.00005 0.00010 0.00027 -0.00010 -0.00021 -0.00003 -0.00008 0.00007 0.00025 0.00009 -0.00030 0.00001 0.00000 0.00020 -0.00015 0.00135 0.00124 0.00109 -0.00184 -0.00257 -0.00011 -0.00007 0.00002 -0.00002 0.00002 0.00011 -0.00011 -0.00007 0.00002 -0.00114 -0.00105 -0.00125 -0.00119 -0.00110 -0.00130 -0.00114 -0.00105 -0.00125 -0.00001 0.00009 -0.00005 -0.00004 0.00006 -0.00009 -0.00018 -0.00007 -0.00022 0.00249 0.00173 0.00252 0.00175 0.00234 0.00158 -0.00011 -0.00004 -0.00003 -0.00002 -0.00013 -0.00003 0.00000 -0.00005 -0.00005 0.00000 -0.00012 -0.00002 -0.00004 -0.00002 -0.00003 -0.00006 -0.00007 -0.00008 0.00014 -0.00007 0.00006 0.00003 -0.00010 0.00021 -0.00006 0.00008 -0.00027 0.00013 -0.00001 0.00003 0.00005 -0.00007 -0.00012 0.00013 0.00021 0.00012 0.00005 -0.00021 -0.00026 0.00013 0.00008 0.00008 -0.00015 0.00079 0.00084 0.00062 -0.00063 -0.00083 -0.00015 0.00002 0.00027 0.00003 0.00021 0.00046 -0.00004 0.00013 0.00039 0.00022 0.00030 0.00009 0.00003 0.00011 -0.00011 0.00006 0.00013 -0.00008 -0.00026 -0.00010 -0.00028 -0.00051 -0.00035 -0.00053 -0.00055 -0.00039 -0.00057 0.00027 0.00005 0.00025 0.00002 0.00031 0.00009 -0.00059 -0.00043 0.00030 0.00003 0.00010 0.00002 0.00003 0.00025 0.00000 0.00004 0.00034 0.00005 -0.00001 0.00001 0.00008 0.00038 0.00004 -0.00012 0.00011 -0.00018 0.00002 0.00014 -0.00014 0.00024 -0.00015 0.00012 -0.00030 0.00023 -0.00006 0.00013 0.00032 -0.00017 -0.00034 0.00010 0.00013 0.00020 0.00030 -0.00012 -0.00057 0.00014 0.00007 0.00029 -0.00031 0.00214 0.00208 0.00172 -0.00248 -0.00340 -0.00027 -0.00005 0.00029 0.00001 0.00022 0.00057 -0.00015 0.00006 0.00041 -0.00092 -0.00075 -0.00116 -0.00116 -0.00100 -0.00140 -0.00109 -0.00092 -0.00133 -0.00026 -0.00001 -0.00033 -0.00055 -0.00029 -0.00061 -0.00072 -0.00047 -0.00079 0.00276 0.00178 0.00277 0.00178 0.00265 0.00167 2.82812 2.65496 2.35601 2.91357 2.91680 2.08777 2.09357 2.89440 2.09217 2.09046 2.89736 2.09529 2.08531 2.08242 2.09200 2.12860 1.90915 1.94058 1.90897 1.91662 1.92081 1.86741 1.90743 1.92105 1.94133 1.92376 1.89482 1.87517 2.01651 1.91639 1.95863 1.84485 1.86410 1.85310 1.98046 1.81607 1.85934 1.96581 1.93360 1.90165 2.06050 2.07623 2.14467 -0.50006 -2.64269 1.63227 -2.99323 0.21083 -1.06418 1.05085 3.12712 3.09926 -1.06889 1.00737 1.04075 -3.12741 -1.05114 0.79173 -1.29208 2.93451 2.92589 0.84208 -1.21451 -1.30597 2.89341 0.83682 0.92136 2.97902 -1.16919 -1.19203 0.86563 3.00061 3.04164 -1.18389 0.95109 -0.36477 2.84247 1.75793 -1.31802 -2.55689 0.65034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000032 0.004395 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.453946e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 8 9 6 10 11 7 12 13 14 15 1.4969 1.4052 1.2466 1.5418 1.5435 1.1048 1.1079 1.5315 1.1071 1.1062 1.533 1.1088 1.1035 1.102 1.107 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 6 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 14 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 2 5 5 121.9379 109.3842 111.1941 109.3697 109.8245 110.0528 106.9867 109.2959 110.0546 111.2391 110.2165 108.5825 107.4258 115.5407 109.7935 112.2026 105.7121 106.8242 106.1692 113.4649 104.0417 106.5152 112.6396 110.8194 108.9486 118.0535 118.9424 122.8982 -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 = -0.0001|-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 7 7 7 6 6 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 3 3 3 10 10 10 11 11 11 3 3 12 12 13 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 14 15 2 5 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 1 14 15 1 14 15 1 14 15 1 2 1 2 1 -28.774 -151.5343 93.4239 -171.3574 12.2745 -60.9575 60.2125 179.1538 177.574 -61.256 57.6852 59.6394 -179.1906 -60.2493 45.4154 -73.9878 168.2016 167.7077 48.3046 -69.5061 -74.7641 165.8327 48.0221 52.805 170.6854 -66.9708 -68.2667 49.6138 171.9576 174.3145 -67.805 54.5388 -21.0578 162.7598 100.5632 -75.6192 -146.6512 -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 92.0523 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.251109 0.000000 2.838826 3.651435 0.000000 2.473005 4.114542 1.513458 0.000000 2.447885 2.385590 1.514087 2.468826 0.000000 1.441924 3.569531 2.457347 1.513630 2.877958 0.000000 1.353815 1.229319 2.540049 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5PZ 6PX 6PY 6PZ 8 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|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 1.13225 0.85944 0.94680 0.84170 1.04694 1.17055 1.25584 0.18627 0.29421 0.44906 1.13250 0.85918 0.97672 0.84279 1.06570 1.31904 1.00447 0.20513 0.44893 0.35950 1.17422 0.81428 0.72341 0.59962 0.87388 0.90332 0.91661 0.08009 0.15452 0.18082 1.17420 0.81428 0.72579 0.59907 0.91212 0.86930 0.92048 0.17022 0.04177 0.18393 1.17418 0.81424 0.72988 0.60403 0.89170 0.89224 0.93458 0.08784 0.16504 0.22946 1.17434 0.81423 0.74854 0.58774 0.69434 0.95367 0.96773 0.04825 0.12821 0.18836 1.17454 0.81408 0.80379 0.22053 0.88514 0.85346 0.73729 0.02690 0.12435 0.15161 0.51866 0.24666 0.51749 0.26540 0.51618 0.26334 0.51517 0.25709 0.51125 0.24139 0.51231 0.23278 0.51909 0.24819 0.51881 0.26689 5.2439 -1.3251 -0.0391 5.4088 -49.5054 -40.8249 -39.8076 2.9000 -0.3684 -0.5845 -6.1261 2.5544 3.5717 2.9000 -0.3684 -0.5845 16.1769 2.0775 0.3131 0.4475 2.6869 0.4684 -4.5806 1.2807 0.0910 -0.5187 -565.3653 -295.8090 -70.9486 -2.8719 -2.3882 6.3485 2.5793 -0.2264 -1.3373 -133.9706 -96.9393 -61.3696 0.4277 2.3644 0.5108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.275105 0.000000 2.922512 3.753424 0.000000 2.532179 4.170637 1.541778 0.000000 2.531732 2.445436 1.543452 2.517727 0.000000 1.496889 3.651555 2.506626 1.531519 2.952997 0.000000 1.405175 1.246587 2.602461 2.929445 1.533036 2.537829 0.000000 3.965113 4.600793 1.104792 2.197558 2.181607 3.480639 3.529105 0.000000 3.225490 4.052083 1.107853 2.176561 2.186823 2.736464 2.986358 1.778497 0.000000 2.865164 4.336951 2.184833 1.107130 2.760411 2.177883 3.183516 2.549237 3.096209 0.000000 3.464235 5.229254 2.199193 1.106203 3.494416 2.156154 3.984404 2.544258 2.534125 1.784084 0.000000 3.073948 2.825202 2.184167 2.876540 1.108754 3.522847 2.121353 2.446764 3.092109 2.677509 3.863349 0.000000 3.348287 2.616798 2.210696 3.489940 1.103499 3.878362 2.132415 2.614056 2.486288 3.820426 4.364827 1.768751 0.000000 2.062872 4.320764 3.485676 2.204351 3.896779 1.101964 3.330790 4.359593 3.791890 2.492406 2.579918 4.284453 4.883204 0.000000 2.099575 4.066490 2.817203 2.185441 3.438841 1.106996 3.037617 3.810984 2.589462 3.098979 2.469442 4.234487 4.158888 1.797775 0.000000 4.5112531 2.4408743 1.6937450 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1687 LenP2D= 6523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.56D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.150270751003 -345.206212639408 -0.055941888404 -345.243896879309 -0.037684239901 -344.990502267883 0.253394611426 -345.319754173569 -0.329251905686 -345.337599346479 -0.017845172910 -345.338407899701 -0.000808553223 -345.338436946752 -0.000029047051 -345.338440974539 -0.000004027787 -345.338433526820 0.000007447719 -345.338433566805 -0.000000039985 -345.338433576471 -0.000000009666 -345.338433584193 -0.000000007722 -345.338433590548 -0.000000006354 -345.338433590591 -0.000000000043 -345.338433590600 -0.000000000009 -345.338433590598 0.000000000002 -345.338433591 17 3.442369709485e+02 -1.437367552736e+03 4.328281182287e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7950358. IVT= 41972 IEndB= 41972 NGot= 2818572288 MDV= 2811530906 LenX= 2811530906 LenY= 2811523069 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06309454e+00 -5.21326636e-01 -1.53941569e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010737769 0.031552554 0.003407634 -0.030788086 0.007216030 -0.002207995 0.009255231 -0.007977026 -0.000378686 0.004358359 -0.000383317 0.001373159 0.000981679 -0.011891041 -0.006621021 0.022318336 0.008083339 -0.000776508 0.004787534 -0.025363778 0.003728299 0.002739319 -0.006142333 -0.000028190 0.000925210 -0.000053237 -0.007090404 0.001103933 0.000123091 0.007152751 0.006205194 0.003484743 -0.001632656 -0.001656497 -0.002408172 0.006705339 -0.007176257 -0.002731834 0.001644261 -0.003468203 0.006400124 0.002831018 0.001152018 0.000090857 -0.008107002 0.031552554 0.009630382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -345.345406223827 -345.345456922703 -0.000050698877 -345.345455954531 0.000000968172 -345.345457364025 -0.000001409494 -345.345509064365 -0.000051700341 -345.345508805500 0.000000258865 -345.345509150551 -0.000000345051 -345.345509153575 -0.000000003024 -345.345509168937 -0.000000015362 -345.345509169282 -0.000000000345 -345.345509169283 -0.000000000001 -345.345509169 11 3.437173242816e+02 -1.424202876095e+03 4.266451778645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7949469. IVT= 41972 IEndB= 41972 NGot= 2818572288 MDV= 2811530906 LenX= 2811530906 LenY= 2811523069 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= 3741 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 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 -18.798094 -18.749818 -10.025780 -9.965832 -9.922715 -9.920697 -9.919967 -0.995212 -0.926059 -0.751347 -0.697891 -0.613539 -0.571055 -0.494313 -0.456468 -0.434366 -0.419549 -0.412772 -0.391560 -0.362284 -0.351873 -0.326362 -0.318445 -0.313052 -0.279462 -0.245678 -0.216420 -0.042868 0.037361 0.083118 0.091673 0.095176 0.102133 0.128035 0.133969 0.148964 0.170238 0.175410 0.183638 0.198983 0.204227 0.225515 0.257509 0.263989 0.277449 0.283013 0.296648 0.302342 0.325574 0.352580 0.365998 0.386622 0.408033 0.426905 0.443173 0.479216 0.507229 0.529605 0.629432 0.702997 0.747964 0.824465 0.832289 0.841243 0.856956 0.888458 0.938081 0.960360 0.984991 1.051876 1.080621 1.086381 1.122389 1.143961 1.208240 1.294785 1.337699 1.618907 1.730064 22.364161 22.476107 22.550640 22.615007 22.634337 41.487628 41.560960 29.115975 29.117017 15.958365 15.959440 15.956459 15.957602 15.958163 2.503386 2.743370 1.443621 1.607056 1.529873 1.623638 1.427772 1.300259 1.205048 1.441280 1.124855 1.360141 2.089220 1.480030 1.345943 1.464328 1.296387 2.133239 2.337875 2.378316 2.203116 2.199099 1.184807 1.340054 1.073385 1.087842 1.313210 1.186466 1.581075 1.598704 1.286806 1.546955 1.270415 1.455629 1.427483 1.403844 1.419094 1.392535 1.378732 1.592881 1.843318 1.626678 1.318088 1.597629 2.577656 2.141468 2.497918 2.089778 2.313139 1.585222 2.837897 2.707086 2.183327 2.656848 2.821903 2.744938 2.899663 2.783408 2.744482 2.978918 3.039034 2.831764 2.691357 2.595061 2.613026 2.762384 2.782120 2.882888 2.643006 2.757447 4.981339 5.343709 57.408996 57.407213 57.401114 57.389980 57.372851 105.850648 105.840951 3.437173242816D+02 PT292.500S 2017-04-16T23:08:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.183061 -0.213960 -0.420784 -0.411174 -0.523196 -0.305420 0.208324 0.234683 0.217102 0.220474 0.227742 0.247351 0.254907 0.232718 0.214293 0.00000 -9.92070 -9.91997 -0.99521 -0.92606 -0.75135 -0.69789 -0.61354 -0.57105 -0.49431 -0.45647 -0.43437 -0.41955 -0.41277 -0.39156 -0.36228 -0.35187 -0.32636 -0.31845 -0.31305 -0.27946 -0.24568 -0.21642 -0.04287 0.03736 0.08312 0.09167 0.09518 0.10213 0.12803 0.13397 0.14896 0.17024 0.17541 0.18364 0.19898 0.20423 0.22551 0.25751 0.26399 0.27745 0.28301 0.29665 0.30234 0.32557 0.35258 0.36600 0.38662 0.40803 0.42691 0.44317 0.47922 0.50723 0.52961 0.62943 0.70300 0.74796 0.82446 0.83229 0.84124 0.85696 0.88846 0.93808 0.96036 0.98499 1.05188 1.08062 1.08638 1.12239 1.14396 1.20824 1.29478 1.33770 1.61891 1.73006 22.36416 22.47611 22.55064 22.61501 22.63434 41.48763 41.56096 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 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 -18.79809 -18.74982 -10.02578 -9.96583 -9.92272 -9.92070 -9.91997 -0.99521 -0.92606 -0.75135 -0.69789 -0.61354 -0.57105 -0.49431 -0.45647 -0.43437 -0.41955 -0.41277 -0.39156 -0.36228 -0.35187 -0.32636 -0.31845 -0.31305 -0.27946 -0.24568 -0.21642 -0.04287 0.03736 0.08312 0.09167 0.09518 0.10213 0.12803 0.13397 0.14896 0.17024 0.17541 0.18364 0.19898 0.20423 0.22551 0.25751 0.26399 0.27745 0.28301 0.29665 0.30234 0.32557 0.35258 0.36600 0.38662 0.40803 0.42691 0.44317 0.47922 0.50723 0.52961 0.62943 0.70300 0.74796 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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 H 1S|2S|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 1.13242 0.85929 0.95547 0.87253 1.02184 1.13660 1.25352 0.21827 0.30898 0.46061 1.13255 0.85914 0.97886 0.85329 1.05330 1.31048 1.00828 0.21099 0.45175 0.36639 1.17428 0.81431 0.72262 0.62122 0.85820 0.89304 0.91135 0.08298 0.14561 0.17685 1.17426 0.81431 0.72455 0.61890 0.90393 0.85603 0.91415 0.16674 0.04386 0.18496 1.17425 0.81426 0.72825 0.62759 0.88029 0.87528 0.93001 0.09172 0.16106 0.22307 1.17445 0.81420 0.74969 0.61180 0.67347 0.94196 0.95835 0.05274 0.13182 0.18420 1.17467 0.81406 0.80537 0.25818 0.86921 0.83535 0.71939 0.02108 0.11968 0.16312 0.51407 0.25699 0.51272 0.27494 0.51152 0.26898 0.51048 0.26895 0.50598 0.25025 0.50829 0.23564 0.51525 0.25236 0.51384 0.27446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.219527 -0.225035 -0.400468 -0.401682 -0.505780 -0.292690 0.219887 0.228945 0.212345 0.219505 0.220576 0.243769 0.256068 0.232387 0.211701 0.00000 2.09069922e+00 -6.29196274e-01 -7.33858649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3140 -1.5993 -0.1865 5.5526 -49.4752 -40.7156 -40.0041 3.4127 0.1180 -0.5102 -6.0769 2.6827 3.3942 3.4127 0.1180 -0.5102 17.6653 0.9658 -0.9372 0.9096 1.8502 -1.6089 -4.2078 0.9482 -0.0471 -0.6071 -587.4314 -307.8769 -72.0533 -0.7658 6.8861 8.2766 3.1979 4.6079 -0.8604 -138.8513 -100.2595 -63.9286 0.7252 4.0212 0.9781 0 -345.3455092 9.37E-9 7.068E-5 -4.5180472,1.9945296,2.5235176,2.537254,0.0877192,-0.379294 C01 [X(C5H8O2)] 2.0906992 -0.6291963 -0.0733859 @ 0.000084941 -0.000062602 -0.000062335 -0.000194752 -0.000037901 0.000002339 0.000038446 0.000052801 -0.000047023 0.000031470 -0.000060671 0.000085849 0.000038666 -0.000148055 -0.000056259 -0.000223579 0.000085482 0.000036173 0.000201734 0.000122446 0.000053043 0.000007883 0.000008659 0.000016078 0.000000542 0.000011013 -0.000018679 0.000003115 0.000010332 0.000000570 -0.000000024 0.000031489 -0.000047067 0.000014662 0.000002122 0.000027108 -0.000011873 0.000015125 -0.000003043 -0.000014685 -0.000006548 0.000031201 0.000023453 -0.000023693 -0.000017955 92.0523 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000010953 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28290.inp" -scrdir="/scratch/" chk=000010953-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 000010953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000201 0.000068 0.007198 0.002273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.794781e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 308.4948591766 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.275105 0.000000 2.922512 3.753425 0.000000 2.532178 4.170637 1.541778 0.000000 2.531731 2.445436 1.543452 2.517727 0.000000 1.496889 3.651556 2.506627 1.531519 2.952997 0.000000 1.405175 1.246587 2.602462 2.929445 1.533036 2.537830 0.000000 3.965112 4.600793 1.104792 2.197558 2.181606 3.480640 3.529105 0.000000 3.225490 4.052083 1.107853 2.176561 2.186823 2.736465 2.986358 1.778498 0.000000 2.865163 4.336951 2.184833 1.107130 2.760411 2.177883 3.183516 2.549238 3.096210 0.000000 3.464234 5.229253 2.199192 1.106203 3.494415 2.156154 3.984403 2.544258 2.534125 1.784083 0.000000 3.073947 2.825202 2.184167 2.876540 1.108754 3.522846 2.121352 2.446763 3.092109 2.677509 3.863348 0.000000 3.348286 2.616798 2.210695 3.489939 1.103499 3.878362 2.132414 2.614055 2.486288 3.820425 4.364826 1.768750 0.000000 2.062871 4.320764 3.485676 2.204351 3.896778 1.101963 3.330790 4.359593 3.791891 2.492406 2.579918 4.284452 4.883203 0.000000 2.099575 4.066490 2.817203 2.185441 3.438841 1.106997 3.037618 3.810984 2.589462 3.098979 2.469442 4.234487 4.158888 1.797776 0.000000 C5H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:3,4,5,6,7,2,1/CRV:5.3,6.1/rA:15OO1CCCCC3HHHHHHHH/rB:;;s3;s3;s1s4;s1s2s5;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 4.5112532 2.4408738 1.6937449 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= 1711 NPrTT= 8686 LenC2= 1687 LenP2D= 6523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.56D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -345.164955082594 -345.213688739500 -0.048733656906 -345.237466967074 -0.023778227574 -345.008560273950 0.228906693124 -345.331684207146 -0.323123933196 -345.344563653503 -0.012879446356 -345.345462107333 -0.000898453831 -345.345495742229 -0.000033634896 -345.345502841813 -0.000007099584 -345.345487646616 0.000015195197 -345.345487653991 -0.000000007375 -345.345487689008 -0.000000035017 -345.345487723370 -0.000000034362 -345.345487730059 -0.000000006689 -345.345487730195 -0.000000000137 -345.345487730202 -0.000000000007 -345.345487730204 -0.000000000002 -345.345487730 17 3.437174194525e+02 -1.424202997350e+03 4.266452309906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7949441. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7944173. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 9.01D+01 5.66D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 5.77D+01 2.04D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 2.49D-01 8.11D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 8.14D-05 9.73D-04. 22 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 5.31D-09 9.51D-06. 3 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 1.43D-13 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 205 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.703 -4.455 57.004 0.207 -0.500 44.041 124.097 -11.635 89.116 0.389 -1.068 71.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231.700S 2017-04-16T23:09:28.000+02:00 -18.79809 -18.74982 -10.02577 -9.96583 -9.92271 -9.92070 -9.91997 -0.99521 -0.92606 -0.75135 -0.69789 -0.61354 -0.57105 -0.49431 -0.45646 -0.43436 -0.41955 -0.41277 -0.39156 -0.36228 -0.35187 -0.32636 -0.31845 -0.31305 -0.27946 -0.24568 -0.21642 -0.04286 0.03737 0.08312 0.09167 0.09518 0.10213 0.12803 0.13397 0.14896 0.17024 0.17541 0.18364 0.19898 0.20423 0.22551 0.25751 0.26399 0.27745 0.28302 0.29665 0.30235 0.32557 0.35259 0.36600 0.38663 0.40804 0.42690 0.44317 0.47922 0.50723 0.52961 0.62945 0.70300 0.74796 0.82446 0.83229 0.84125 0.85695 0.88845 0.93808 0.96036 0.98499 1.05188 1.08062 1.08638 1.12239 1.14396 1.20823 1.29478 1.33770 1.61891 1.73008 22.36417 22.47611 22.55064 22.61501 22.63434 41.48763 41.56096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C H H H H H H H H -0.219542 -0.225034 -0.400471 -0.401722 -0.505745 -0.292638 0.219903 0.228945 0.212345 0.219511 0.220582 0.243750 0.256054 0.232376 0.211686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.219542 -0.225034 0.040819 0.038371 -0.005941 0.151424 0.219903 0.00000 2.07811676e+00 6.73149786e-01 2.67341918e-02 6.97034099e+01 -4.45486530e+00 5.70039293e+01 2.07251188e-01 -5.00328108e-01 4.40412781e+01 -18.2818 0.0007 0.0008 0.0008 9.5000 16.2644 96.0439 140.8153 309.8123 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 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 96.0044 140.8016 309.8114 392.5338 434.7911 472.7500 528.7614 621.8325 699.4599 814.0329 862.4718 890.5054 919.6719 968.8916 1028.3574 1082.1396 1090.9976 1130.3485 1162.8396 1211.4351 1245.2791 1261.4831 1322.4012 1343.6965 1352.9287 1368.9112 1442.2566 1459.7887 1471.2195 1482.7046 1658.5739 2990.3130 2992.4203 2995.3060 3001.7101 3053.8627 3060.4484 3074.3484 3090.6397 3.3641 2.5920 1.6776 4.8151 3.7995 3.0921 3.4218 2.5870 4.7357 1.4661 2.8785 3.2479 1.4021 2.5021 2.7048 1.7777 1.6952 3.4529 1.2196 1.6247 1.2712 1.1992 1.4186 1.4248 1.4743 1.3205 1.0779 1.0882 1.0867 1.0902 11.9783 1.0681 1.0615 1.0613 1.0650 1.0983 1.1002 1.0969 1.1035 0.0183 0.0303 0.0949 0.4371 0.4232 0.4072 0.5637 0.5894 1.3651 0.5724 1.2615 1.5175 0.6987 1.3839 1.6853 1.2265 1.1888 2.5993 0.9716 1.4048 1.1614 1.1243 1.4617 1.5157 1.5900 1.4579 1.3210 1.3663 1.3858 1.4121 19.4141 5.6274 5.6004 5.6103 5.6536 6.0349 6.0715 6.1081 6.2104 1.4989 6.8923 1.0028 1.8566 2.0077 2.6799 4.2564 4.2673 12.0070 9.0882 6.9018 30.9577 4.6387 13.1360 146.8049 22.9169 1.3877 80.6437 0.5261 100.8056 1.2473 4.0947 3.8488 0.6124 3.2443 2.6778 12.1011 16.4392 11.3052 6.8352 285.2122 9.6323 30.3049 24.0458 40.6284 28.9828 50.6457 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