Gaussian 09 GINC-KIMIK2025 CBGUSER 000265947 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 111.0507032 0 1 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22502.inp" -scrdir="/scratch/" chk=000265947.chk nprocshared=4 mem=7GB #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 000265947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 8 4 5 6 6 6 7 9 8 10 11 12 13 14 15 16 17 1.3701 1.4646 1.3732 1.2029 1.5335 1.5181 1.1184 1.5135 1.1043 1.1054 1.0997 1.0983 1.1015 1.0964 1.0978 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 6 6 7 2 2 2 8 8 10 2 2 3 4 4 4 12 12 13 5 5 5 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 9 7 9 9 8 10 11 10 11 11 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 118.3369 106.0069 109.9121 106.671 110.3052 111.1072 112.5636 109.8534 108.4025 100.7136 112.7326 113.3774 111.0008 123.2576 107.1969 129.5336 111.5076 111.3478 112.2474 107.3156 106.7141 107.4273 111.5165 111.6586 111.2259 107.7661 107.3953 107.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 1 1 7 7 9 9 1 1 1 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 11 3 4 2 3 2 3 2 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 -76.339 47.2425 163.8159 -1.5514 179.5928 -135.0794 46.1612 105.9774 -72.782 -19.5707 161.6698 59.2869 179.1213 -60.3946 175.8224 -64.3432 56.1409 -59.4588 60.3756 -179.1403 -171.8031 -51.1751 68.3379 67.1866 -172.1853 -52.6723 -60.0009 60.6272 -179.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2139 LenP2D= 7778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.20D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00320 0.00537 0.00721 0.02009 0.03788 0.04192 0.05257 0.05522 0.05632 0.05707 0.05781 0.05844 0.06117 0.10840 0.11701 0.13798 0.15003 0.15444 0.15974 0.15987 0.16132 0.16171 0.17382 0.21337 0.22417 0.23359 0.25279 0.26776 0.27894 0.30295 0.31081 0.31973 0.33125 0.33276 0.33549 0.33679 0.33845 0.33892 0.34010 0.34199 0.36457 0.40861 0.50906 0.91877 RFO step: Lambda=-3.69125951D-08. 1 2 3 0.00313569 0.00000464 0.00000000 0.00000328 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.79185 2.83603 2.62529 2.36281 2.90004 2.87462 2.08425 2.89227 2.08711 2.08095 2.08372 2.08899 2.08267 2.08950 2.08487 2.08367 2.03449 1.84267 1.89288 1.84665 1.97509 1.91783 1.97881 1.92801 1.89057 1.80445 1.94648 1.96109 1.92711 2.17579 1.91821 2.18917 1.91651 1.92600 1.92554 1.89317 1.91110 1.89103 1.91197 1.93603 1.93534 1.88993 1.88828 1.90108 -1.46224 0.67441 2.71930 -0.06043 3.07618 -1.69469 1.44188 2.52079 -0.62583 0.28927 -2.85735 0.98122 3.06728 -1.12678 3.01957 -1.17756 0.91157 -1.06427 1.02179 3.11092 -3.06075 -0.97531 1.13948 1.11890 -3.07885 -0.96406 -1.05565 1.02979 -3.13861 0.00006 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00016 0.00006 -0.00003 0.00003 -0.00006 -0.00004 -0.00004 -0.00009 -0.00002 0.00001 0.00005 0.00003 -0.00001 0.00000 0.00004 0.00005 0.00001 -0.00020 -0.00009 -0.00011 0.00022 0.00001 0.00010 -0.00009 0.00001 0.00017 -0.00014 0.00000 0.00006 0.00001 0.00018 -0.00020 0.00001 0.00008 -0.00007 -0.00004 0.00006 -0.00004 -0.00008 -0.00005 0.00003 0.00003 0.00003 0.00005 0.00115 0.00093 0.00109 -0.00005 -0.00059 0.00313 0.00258 0.00324 0.00269 0.00290 0.00236 -0.00048 -0.00047 -0.00052 -0.00065 -0.00064 -0.00069 -0.00035 -0.00034 -0.00039 0.00007 0.00003 0.00008 0.00021 0.00017 0.00021 0.00024 0.00019 0.00024 0.00015 0.00000 -0.00009 0.00001 0.00022 -0.00011 0.00004 0.00006 0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00011 -0.00015 0.00006 0.00001 -0.00007 0.00008 0.00006 0.00014 -0.00006 -0.00009 0.00017 -0.00002 -0.00015 0.00010 -0.00005 -0.00006 -0.00006 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00010 -0.00001 0.00006 -0.00005 0.00000 -0.00010 0.00037 0.00062 0.00038 -0.00038 -0.00040 0.00095 0.00093 0.00101 0.00100 0.00092 0.00090 -0.00022 -0.00023 -0.00018 -0.00041 -0.00041 -0.00037 -0.00031 -0.00031 -0.00027 0.00070 0.00070 0.00061 0.00058 0.00058 0.00048 0.00066 0.00066 0.00057 0.00031 0.00005 -0.00012 0.00004 0.00017 -0.00014 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00010 -0.00035 -0.00003 -0.00010 0.00016 0.00009 0.00017 0.00005 -0.00005 0.00008 0.00003 -0.00002 -0.00009 0.00011 0.00013 -0.00025 -0.00005 0.00012 -0.00004 -0.00004 0.00005 -0.00004 0.00002 -0.00005 0.00008 -0.00002 0.00002 -0.00005 0.00152 0.00156 0.00147 -0.00044 -0.00099 0.00407 0.00352 0.00425 0.00369 0.00382 0.00326 -0.00069 -0.00070 -0.00069 -0.00105 -0.00106 -0.00105 -0.00065 -0.00066 -0.00065 0.00078 0.00073 0.00069 0.00079 0.00074 0.00070 0.00090 0.00085 0.00080 2.79215 2.83608 2.62516 2.36285 2.90020 2.87447 2.08424 2.89224 2.08712 2.08095 2.08375 2.08899 2.08267 2.08951 2.08491 2.08369 2.03439 1.84233 1.89285 1.84656 1.97525 1.91792 1.97898 1.92806 1.89052 1.80453 1.94652 1.96108 1.92702 2.17591 1.91835 2.18892 1.91646 1.92612 1.92550 1.89313 1.91114 1.89099 1.91199 1.93598 1.93543 1.88991 1.88830 1.90103 -1.46072 0.67597 2.72077 -0.06087 3.07519 -1.69062 1.44539 2.52504 -0.62214 0.29309 -2.85408 0.98052 3.06658 -1.12747 3.01851 -1.17862 0.91052 -1.06492 1.02113 3.11027 -3.05997 -0.97458 1.14017 1.11969 -3.07811 -0.96336 -1.05476 1.03064 -3.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.008283 0.003136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 8 4 5 6 6 6 7 9 8 10 11 12 13 14 15 16 17 1.4774 1.5008 1.3892 1.2503 1.5346 1.5212 1.1029 1.5305 1.1045 1.1012 1.1027 1.1054 1.1021 1.1057 1.1033 1.1026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 1 6 6 7 2 2 2 8 8 10 2 2 3 4 4 4 12 12 13 5 5 5 15 15 16 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 9 7 9 9 8 10 11 10 11 11 3 4 4 12 13 14 13 14 14 15 16 17 16 17 17 116.5675 105.5774 108.454 105.8054 113.1644 109.8838 113.3774 110.4669 108.3218 103.3873 111.5254 112.3623 110.4154 124.6637 109.9055 125.4301 109.8079 110.3517 110.3253 108.4705 109.4977 108.3478 109.5481 110.9265 110.8871 108.2853 108.1903 108.9236 -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 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 6 6 6 5 5 1 1 7 7 9 9 1 1 1 6 6 6 9 9 9 2 2 2 10 10 10 11 11 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 11 3 4 2 3 2 3 2 3 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 -83.7802 38.6411 155.8042 -3.4623 176.2524 -97.0986 82.6134 144.4307 -35.8573 16.574 -163.7139 56.2196 175.742 -64.5595 173.0083 -67.4692 52.2293 -60.9782 58.5442 178.2427 -175.3679 -55.881 65.2874 64.108 -176.405 -55.2367 -60.4844 59.0025 -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 0 111.0507032 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.357348 0.000000 2.840519 2.268126 0.000000 1.370056 2.341501 2.479252 0.000000 4.618448 1.464630 2.742936 3.734217 0.000000 2.321065 1.373249 1.202853 1.533490 2.437274 0.000000 2.366120 3.295322 3.176777 1.518129 4.591500 2.504408 0.000000 4.911059 2.437488 3.154898 4.394883 1.513467 3.097393 5.537373 0.000000 2.001760 2.390897 3.329739 1.118409 3.843546 2.199470 2.204211 4.480195 0.000000 4.939798 2.094241 2.559981 4.050489 1.104310 2.629794 4.633091 2.191300 4.404884 0.000000 5.338591 1.992254 3.754006 4.308646 1.105429 3.248654 5.069730 2.200051 4.185531 1.821113 0.000000 2.657424 4.213375 4.174163 2.176705 5.583187 3.474109 1.099651 6.477059 2.562035 5.702283 5.996810 0.000000 3.320652 3.203464 3.547353 2.173660 4.391409 2.800660 1.098267 5.568430 2.564631 4.378501 4.675926 1.770405 0.000000 2.677632 3.793938 2.993968 2.187305 4.905094 2.749844 1.101518 5.803834 3.130776 4.724938 5.527158 1.766153 1.773180 0.000000 5.993810 3.397394 4.041588 5.462732 2.170234 4.114869 6.538847 1.096409 5.542025 2.599752 2.564637 7.508686 6.491238 6.759157 0.000000 4.842983 2.648313 3.722089 4.418318 2.173031 3.403916 5.723928 1.097767 4.269797 3.104529 2.571296 6.546950 5.814459 6.146703 1.772490 0.000000 4.530243 2.777283 2.638772 4.268460 2.170219 2.923922 5.425981 1.101149 4.569250 2.508672 3.113238 6.366234 5.637750 5.528840 1.771023 1.768153 0.000000 4.1226196 1.1241452 1.0598626 -9.96145 -9.90139 -9.89367 -1.11133 -1.03653 -0.95684 -0.73187 -0.69770 -0.62389 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-0.78343 0.90919 -0.97983 0.18286 -0.39740 -0.67420 0.24961 -0.15356 -0.02252 -0.01691 0.02788 -0.21544 0.36194 0.45687 -0.21529 0.30918 0.08833 -0.21813 -0.75866 -0.27851 -0.10102 -1.14983 -0.75036 -0.00553 0.00420 0.42015 -0.52328 0.25501 -0.09349 0.13244 -1.13186 0.01874 -0.00428 -0.28760 0.36946 0.46620 -0.74059 -0.06127 -0.07076 0.62958 2.21199 0.10432 -0.67098 -1.15751 0.17076 -0.28484 0.03403 0.05468 -0.04342 -0.05446 -0.06385 -0.00796 0.03405 -0.12601 0.01550 0.00070 -0.00194 0.00000 0.00006 0.00000 0.00004 0.00000 -0.00030 0.00001 -0.00047 0.00006 0.00264 0.00372 -0.03596 0.06132 0.07847 -0.06892 0.06187 -0.05638 0.02530 -0.01901 0.02159 0.04458 0.04939 -0.07919 -0.05458 0.19561 -0.02977 0.06598 -0.12414 -0.05559 0.04501 0.00450 0.00595 0.00056 0.06041 -0.02059 0.00644 0.00205 -0.00789 -0.01511 0.06987 0.03114 -0.04944 -0.09831 0.06134 0.03406 0.05539 -0.04400 -0.00387 -0.00993 -0.08177 -0.03299 -0.02619 0.01797 -0.04002 -0.04390 -0.03541 0.00127 0.00411 0.01552 -0.03137 0.00059 0.03916 -0.09065 -0.02894 -0.00683 0.07196 0.09832 0.03653 -0.10890 0.01821 0.07868 -0.07173 -0.26607 -0.03438 0.20623 -0.36083 -0.65364 0.50121 0.47892 0.28567 0.02738 0.59666 0.07863 0.23706 -0.28765 -0.66599 -0.13659 -0.01960 -0.13345 -0.00039 0.00138 0.02491 -0.00037 -0.00285 0.01144 -0.00261 0.00375 -0.00025 -0.00003 -0.00015 0.00013 -0.00071 -0.00024 0.00089 -0.00024 0.00424 0.00025 -0.00326 -0.00226 0.00315 0.00538 0.01223 -0.00896 0.02864 -0.03641 0.01922 -0.01526 0.01970 0.00812 0.02241 -0.04111 -0.03942 0.13403 -0.02074 0.03838 -0.11391 -0.06943 0.05114 0.03180 0.03274 -0.02171 0.29227 0.03362 -0.10367 0.62862 -0.62460 0.08771 0.74806 0.43233 -0.39564 -1.28617 0.68696 0.93480 0.66321 -0.82824 -0.47117 0.33973 -0.45147 -0.08453 0.30866 0.18926 -0.12892 0.04900 0.17664 -0.20529 -0.16860 0.27912 -0.42254 0.16940 0.39540 -0.07164 0.05580 -0.20996 0.11902 -0.14573 0.18555 0.20683 0.33051 0.23893 -1.33875 0.09650 -0.02182 -0.52165 0.79810 1.07611 -0.67256 -0.91664 -0.47381 0.04129 -1.31635 -0.41346 -0.23020 0.99710 0.40741 0.06729 -0.15136 0.16717 -0.03456 0.01016 -0.12787 0.00795 0.03414 -0.13336 -0.01060 -0.01279 0.00356 0.00000 0.00005 0.00007 -0.00005 -0.00012 -0.00017 -0.00005 -0.00045 0.00019 0.00225 0.00321 -0.03470 0.06018 0.07927 -0.07156 0.04323 -0.00438 -0.02774 -0.02925 -0.08744 -0.09372 0.01157 0.07124 -0.03421 0.04524 -0.03398 -0.19209 0.12568 0.03754 -0.02402 0.02245 -0.03595 -0.00137 0.05114 -0.00496 -0.00842 0.02596 -0.03003 -0.00395 -0.05632 -0.06497 0.08269 0.05287 -0.04352 -0.00610 0.10219 -0.04204 0.04573 0.04742 0.02018 0.06571 -0.01379 0.01452 -0.00731 0.01032 0.01830 -0.01101 -0.00496 0.01288 -0.03090 -0.04567 0.02250 -0.10681 -0.12500 -0.02630 0.03896 -0.11715 -0.06549 -0.16475 -0.05387 -0.19757 -0.06270 -0.09041 -0.13429 0.10667 0.05721 -0.11129 0.25119 -0.48600 0.08354 0.62062 0.17738 -0.10858 -0.81631 0.75692 -0.38676 -0.06535 -0.12603 -0.07899 0.02015 0.00661 0.01948 0.00356 -0.00456 0.01400 -0.00728 -0.00158 -0.00020 -0.00007 -0.00007 -0.00036 -0.00006 0.00089 -0.00019 0.00034 0.00398 0.00037 0.00543 -0.00744 -0.00341 -0.00324 0.01041 -0.02609 0.01172 0.01500 -0.00895 -0.01500 -0.02793 -0.04757 0.00131 0.04284 -0.01523 0.04874 -0.03705 -0.12304 0.10176 0.03876 -0.02719 -0.00629 -0.00469 -0.05104 0.21557 0.18673 -0.01887 0.52573 -0.71312 0.06845 -0.13448 -0.64330 0.73023 0.84009 -0.41979 -0.41780 1.49041 -0.30004 0.41048 0.64202 -0.09155 0.30786 0.41358 0.04463 -0.27443 -0.30620 -0.34599 0.03231 0.14960 0.11879 -0.16036 -0.41415 0.79263 -0.45134 -0.65133 -0.13216 -0.11686 -0.23489 0.03108 0.62607 -0.04124 0.21963 -1.01411 -0.09124 0.12045 -0.55146 0.50841 0.20282 -0.32931 1.07317 -0.05428 -1.24463 -0.52104 0.18829 1.54160 -1.50658 -0.27832 -0.11266 0.34269 -0.03770 -0.14177 -0.02967 -0.08538 -0.03348 0.04489 -0.14643 0.02244 0.02300 0.00642 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13093 0.86140 1.01915 0.92303 1.37459 1.40028 1.16875 0.47419 0.48338 0.35581 1.13236 0.85931 0.95001 0.87554 1.01294 1.20919 1.21824 0.17298 0.39555 0.43530 1.13246 0.85920 0.97671 0.82703 1.28067 1.08314 1.04666 0.42344 0.19104 0.36633 1.17443 0.81403 0.76365 0.53052 0.87959 0.94244 0.72137 0.06739 0.11960 0.01511 1.17442 0.81421 0.75317 0.59022 0.73102 0.93328 0.92394 0.06331 0.16268 0.11617 1.17457 0.81393 0.81204 0.22099 0.85586 0.87736 0.74655 0.04802 0.07129 0.15656 1.17419 0.81436 0.72905 0.68001 0.89411 0.94538 0.89959 0.17284 0.24137 0.16622 1.17419 0.81440 0.72762 0.67033 0.91736 0.93894 0.88061 0.19659 0.22418 0.13835 0.50843 0.27465 0.51185 0.26101 0.51509 0.26330 0.50929 0.24502 0.50848 0.26277 0.50677 0.24149 0.51047 0.26523 0.51018 0.25903 0.50830 0.23164 1.5797 1.7095 -2.2186 3.2156 -40.2753 -49.2917 -49.1247 -1.9645 2.9752 0.2712 5.9553 -3.0612 -2.8941 -1.9645 2.9752 0.2712 -24.2794 -41.8920 -21.4931 -17.4121 -14.9042 -14.3768 -5.9559 -17.5604 -5.0173 1.8364 -1009.5271 -225.2676 -219.9646 63.2964 8.1354 64.6522 8.1557 11.4761 -1.8308 -210.8002 -221.2876 -72.4604 -4.2990 2.0316 28.7360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.157838 0.000000 3.121836 2.338645 0.000000 1.477382 2.395171 2.478543 0.000000 4.432885 1.500762 2.790225 3.797493 0.000000 2.399051 1.389243 1.250345 1.534633 2.459116 0.000000 2.432988 3.664079 2.975171 1.521182 4.942813 2.550630 0.000000 4.638825 2.490207 3.347785 4.479210 1.530525 3.205476 5.732471 0.000000 2.070448 2.421256 3.329172 1.102936 3.920041 2.173228 2.204969 4.726227 0.000000 4.858115 2.124665 2.480294 4.067989 1.104453 2.589498 4.934564 2.191524 4.365565 0.000000 5.161787 2.056742 3.779976 4.433674 1.101194 3.281819 5.602318 2.199455 4.300311 1.811335 0.000000 2.646667 4.497851 4.012158 2.160242 5.871550 3.495016 1.102658 6.595927 2.553921 5.964279 6.478201 0.000000 3.401120 3.819239 3.252333 2.169253 5.009476 2.870694 1.105447 6.039899 2.548514 4.870614 5.542974 1.791709 0.000000 2.722578 4.073220 2.704439 2.166397 5.157093 2.749718 1.102099 5.795984 3.109312 4.996696 5.966541 1.800471 1.789874 0.000000 5.733338 3.444572 4.161377 5.534916 2.167398 4.185842 6.730836 1.105716 5.773251 2.553970 2.541094 7.636373 6.965384 6.743759 0.000000 4.545699 2.722628 4.019945 4.593042 2.183100 3.597043 5.996390 1.103268 4.673970 3.107879 2.551527 6.730885 6.395861 6.180961 1.790333 0.000000 4.256845 2.796744 2.873323 4.285156 2.182124 3.018855 5.419080 1.102633 4.769502 2.516654 3.111972 6.281886 5.853511 5.296287 1.788747 1.795004 0.000000 3.8790835 1.1041654 1.0289165 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2137 LenP2D= 7723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.31D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -445.493740221314 -445.461811175852 0.031929045462 -445.614418512976 -0.152607337124 -445.602174453907 0.012244059069 -445.670283566925 -0.068109113018 -445.692150516041 -0.021866949116 -445.692369334968 -0.000218818927 -445.692381931975 -0.000012597007 -445.692403220781 -0.000021288806 -445.692403200684 0.000000020097 -445.692403335688 -0.000000135004 -445.692403341765 -0.000000006078 -445.692403343995 -0.000000002230 -445.692403344127 -0.000000000132 -445.692403344124 0.000000000003 -445.692403344121 0.000000000004 -445.692403344 16 4.441921251019e+02 -1.842910801183e+03 5.551652701620e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12745336. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.21499443e-01 6.72562807e-01 -8.72868851e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028919278 -0.015186083 0.057594434 -0.001576171 0.021288180 -0.002747014 -0.006595812 -0.069465837 0.010778531 0.018403434 0.013529201 -0.036338204 0.004403841 0.003955576 -0.009816826 0.001717457 0.062885376 -0.010733071 -0.009219068 0.000578483 -0.009255520 0.003423809 -0.005994367 0.009278603 0.001113460 -0.008704398 -0.007060144 0.003036844 -0.001292864 -0.000364020 0.004587117 -0.006134908 -0.000129257 -0.000677499 0.003556861 0.002867714 0.003153208 0.001826583 -0.003148595 0.002502350 -0.002821499 0.002683790 0.005121784 -0.001515557 -0.002807309 0.000689907 0.005225393 0.000052311 -0.001165384 -0.001730139 -0.000855425 0.069465837 0.017995273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.704864389551 -445.704908275863 -0.000043886312 -445.704907102861 0.000001173002 -445.704908642330 -0.000001539469 -445.704908687230 -0.000000044901 -445.704908704889 -0.000000017659 -445.704908705978 -0.000000001088 -445.704908706022 -0.000000000044 -445.704908706026 -0.000000000004 -445.704908706 9 4.436593500911e+02 -1.827640528920e+03 5.479496315471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12744254. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -24.249368 -18.819044 -18.774576 -10.038897 -9.995094 -9.965347 -9.902341 -9.899335 -1.066761 -1.018262 -0.943465 -0.729240 -0.700203 -0.622551 -0.571912 -0.504093 -0.478196 -0.450022 -0.426393 -0.416906 -0.405603 -0.386845 -0.364937 -0.356372 -0.351000 -0.341539 -0.333332 -0.309495 -0.296381 -0.289945 -0.268264 -0.238338 -0.075881 0.042939 0.061848 0.086675 0.098967 0.103391 0.116327 0.134540 0.152288 0.160134 0.164291 0.171047 0.178285 0.188731 0.192974 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13102 0.86136 1.02229 0.93767 1.40725 1.41578 1.07801 0.51021 0.50660 0.36280 1.13243 0.85925 0.95481 0.89580 0.98315 1.19025 1.23409 0.15904 0.39078 0.46239 1.13255 0.85913 0.97908 0.85267 1.30424 1.05355 1.01342 0.44999 0.21258 0.37255 1.17455 0.81398 0.76202 0.57591 0.90961 0.96222 0.62768 0.06861 0.14308 0.01290 1.17445 0.81419 0.75192 0.60829 0.72962 0.91229 0.92898 0.07679 0.15105 0.11810 1.17465 0.81402 0.81279 0.22661 0.84463 0.86048 0.73340 0.02675 0.05412 0.17366 1.17420 0.81440 0.72825 0.68264 0.87029 0.94685 0.91472 0.14159 0.22311 0.19077 1.17422 0.81441 0.72777 0.67590 0.91906 0.92790 0.87335 0.20218 0.21238 0.13213 0.51326 0.26237 0.51023 0.25444 0.51581 0.25738 0.50738 0.25135 0.50516 0.27789 0.50483 0.23650 0.50667 0.27430 0.50807 0.25909 0.50788 0.23912 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O C C C C C H H H H H H H H H -0.232989 -0.261983 -0.229769 -0.050563 -0.265684 0.278879 -0.686834 -0.659319 0.224375 0.235328 0.226804 0.241262 0.216947 0.258673 0.219029 0.232844 0.253000 0.00000 5.99824726e-01 4.92095393e-01 -7.86033841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5246 1.2508 -1.9979 2.8072 -37.3979 -49.6340 -49.8247 -2.1690 2.2418 -3.1438 8.2209 -4.0151 -4.2058 -2.1690 2.2418 -3.1438 -27.5709 -54.2331 -10.4278 -19.1842 -17.7904 -8.1474 -9.3996 -22.5081 -1.8702 2.9782 -1034.6165 -249.4047 -209.4072 62.5510 -19.6914 62.4850 -13.3335 -5.2183 -16.8330 -223.6559 -224.0383 -80.3628 -8.5613 -2.0971 28.7679 0 -445.7049087 7.678E-9 2.274E-5 6.1120664,-2.9851258,-3.1269407,-1.6125694,1.6666935,-2.3373386 C01 [X(C5H9F1O2)] 0.5998247 0.4920954 -0.7860338 @ 0.000001162 -0.000015954 0.000063953 -0.000020156 -0.000001095 0.000022648 -0.000024687 0.000009566 0.000014134 -0.000063164 0.000026837 -0.000065505 0.000021431 0.000013831 0.000019974 0.000073459 -0.000012744 -0.000035253 0.000024778 0.000004545 0.000004082 -0.000013145 -0.000009489 -0.000033013 0.000002950 -0.000013611 0.000006422 -0.000000591 0.000008020 -0.000005684 0.000018178 -0.000011291 -0.000002961 -0.000009696 0.000003808 0.000002007 -0.000005626 0.000005937 -0.000002152 0.000004049 -0.000006437 -0.000002381 0.000003629 0.000003143 0.000000040 -0.000006842 0.000003343 0.000010946 -0.000005729 -0.000008410 0.000002742 111.0507032 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000265947 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 111.0507032 0 1 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23236.inp" -scrdir="/scratch/" chk=000265947-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 000265947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1 0 0 0 0 0 0 0 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 (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| 0.000104 0.000033 0.010152 0.003544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.386733e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.3266513467 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.157838 0.000000 3.121835 2.338645 0.000000 1.477381 2.395170 2.478543 0.000000 4.432885 1.500762 2.790226 3.797493 0.000000 2.399052 1.389243 1.250344 1.534634 2.459116 0.000000 2.432987 3.664078 2.975170 1.521183 4.942813 2.550630 0.000000 4.638825 2.490207 3.347786 4.479210 1.530525 3.205475 5.732471 0.000000 2.070448 2.421255 3.329171 1.102935 3.920041 2.173228 2.204969 4.726227 0.000000 4.858116 2.124666 2.480295 4.067989 1.104454 2.589498 4.934565 2.191524 4.365565 0.000000 5.161787 2.056743 3.779977 4.433674 1.101194 3.281819 5.602318 2.199455 4.300311 1.811336 0.000000 2.646666 4.497850 4.012157 2.160242 5.871550 3.495016 1.102657 6.595927 2.553921 5.964279 6.478201 0.000000 3.401120 3.819239 3.252333 2.169254 5.009476 2.870695 1.105447 6.039899 2.548515 4.870614 5.542974 1.791709 0.000000 2.722577 4.073221 2.704438 2.166397 5.157094 2.749718 1.102099 5.795985 3.109313 4.996697 5.966542 1.800470 1.789874 0.000000 5.733338 3.444572 4.161377 5.534916 2.167397 4.185841 6.730835 1.105716 5.773251 2.553970 2.541093 7.636372 6.965384 6.743759 0.000000 4.545699 2.722629 4.019945 4.593041 2.183100 3.597043 5.996389 1.103268 4.673970 3.107880 2.551528 6.730885 6.395861 6.180961 1.790334 0.000000 4.256845 2.796745 2.873323 4.285156 2.182124 3.018854 5.419080 1.102634 4.769501 2.516654 3.111973 6.281885 5.853511 5.296287 1.788747 1.795005 0.000000 C5H9FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.0507032 AuxInfo=1/0/N:8,7,5,4,6,1,3,2/CRV:5.3,7.1/rA:17FOO1CCC3CCHHHHHHHHH/rB:;;s1;s2;s2s3s4;s4;s5;s4;s5;s5;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 3.8790841 1.1041653 1.0289166 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= 2211 NPrTT= 11221 LenC2= 2137 LenP2D= 7723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.31D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -445.503945152101 -445.561124166120 -0.057179014020 -445.576686746638 -0.015562580517 -445.357134431827 0.219552314811 -445.691503795102 -0.334369363275 -445.703657749410 -0.012153954308 -445.704880284106 -0.001222534696 -445.704913081737 -0.000032797631 -445.704921016827 -0.000007935090 -445.704919230904 0.000001785923 -445.704919247702 -0.000000016798 -445.704919272807 -0.000000025105 -445.704919291278 -0.000000018471 -445.704919299263 -0.000000007985 -445.704919299552 -0.000000000289 -445.704919299567 -0.000000000016 -445.704919299566 0.000000000002 -445.704919300 17 4.436593360838e+02 -1.827640516067e+03 5.479496093373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12744418. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12738272. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 6.15D+01 3.59D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 2.47D+01 9.64D-01. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 8.64D-02 4.82D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 2.34D-05 8.09D-04. 28 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 1.38D-09 5.05D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 7.13D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 235 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.637 1.572 53.202 -1.978 -2.567 54.063 98.889 0.166 90.543 -8.333 -15.612 104.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT297.900S Sun Mar 4 15:00:42 2018 -24.24936 -18.81905 -18.77458 -10.03890 -9.99509 -9.96535 -9.90234 -9.89934 -1.06676 -1.01826 -0.94347 -0.72924 -0.70020 -0.62255 -0.57191 -0.50409 -0.47820 -0.45002 -0.42639 -0.41691 -0.40561 -0.38685 -0.36494 -0.35637 -0.35100 -0.34154 -0.33333 -0.30950 -0.29638 -0.28994 -0.26827 -0.23834 -0.07588 0.04294 0.06185 0.08666 0.09897 0.10339 0.11633 0.13454 0.15228 0.16013 0.16429 0.17105 0.17828 0.18873 0.19297 0.21665 0.23894 0.25123 0.25904 0.26497 0.27663 0.28351 0.29852 0.33099 0.34300 0.36588 0.38349 0.40945 0.44114 0.45835 0.48569 0.51922 0.59042 0.66770 0.70209 0.77474 0.79288 0.80898 0.85704 0.86353 0.89647 0.90927 0.93494 0.94853 0.99880 1.02789 1.06124 1.08071 1.08198 1.08592 1.10759 1.13524 1.16234 1.23339 1.28453 1.65481 1.68798 1.89927 22.33803 22.47866 22.52570 22.60403 22.60601 41.49004 41.52675 52.95261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O O C C C C C H H H H H H H H H -0.233008 -0.261970 -0.229728 -0.050487 -0.265535 0.278749 -0.686858 -0.659463 0.224359 0.235303 0.226782 0.241270 0.216943 0.258684 0.219053 0.232871 0.253032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 F O O C C C C C -0.233008 -0.261970 -0.229728 0.173872 0.196551 0.278749 0.030040 0.045494 0.00000 5.08779891e-01 -4.37564913e-01 -8.77153964e-01 7.56366578e+01 1.57208035e+00 5.32018947e+01 -1.97768725e+00 -2.56688353e+00 5.40627893e+01 -3.1989 -0.0010 -0.0010 -0.0006 8.5066 10.2885 30.6650 67.6214 101.4288 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 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 30.6586 67.5737 101.4276 178.8496 214.7094 233.8067 262.1066 294.7720 318.4903 414.6240 491.3369 634.5577 712.3816 776.7618 811.3094 821.1790 871.9366 1004.4519 1021.5798 1072.1512 1096.6698 1115.5474 1151.7540 1160.2382 1277.9320 1294.5999 1337.9638 1360.9702 1393.4159 1395.0436 1458.2707 1459.2854 1464.1364 1466.5726 1484.4414 1648.1530 2996.1233 3001.3280 3030.0301 3069.8020 3091.5975 3096.8115 3097.2528 3122.0143 3123.0095 4.4222 3.0342 4.4878 1.5955 1.1564 1.8512 3.0264 4.2629 3.4407 3.5105 3.2532 3.6900 7.5352 2.1022 2.9565 1.6978 2.9333 2.5760 2.0626 1.6717 2.1931 4.1362 2.1298 1.7893 1.1201 1.1680 1.4690 1.4701 1.2268 1.2578 1.0725 1.0609 1.0448 1.0580 1.0526 9.2613 1.0362 1.0366 1.0602 1.0882 1.0975 1.0975 1.1029 1.1012 1.1057 0.0024 0.0082 0.0272 0.0301 0.0314 0.0596 0.1225 0.2182 0.2056 0.3556 0.4627 0.8754 2.2530 0.7473 1.1466 0.6745 1.3139 1.5313 1.2683 1.1322 1.5540 3.0327 1.6646 1.4191 1.0777 1.1534 1.5494 1.6044 1.4035 1.4422 1.3437 1.3311 1.3196 1.3407 1.3666 14.8224 5.4804 5.5018 5.7348 6.0422 6.1805 6.2010 6.2334 6.3237 6.3536 2.8832 1.7246 1.1646 2.0449 0.5264 3.8479 1.6781 2.3366 19.2080 4.4173 7.6638 11.5239 17.5832 7.6745 12.9790 5.8452 15.5818 17.9739 51.9961 52.0696 44.3992 210.3733 26.4363 46.8519 4.8435 4.9409 14.9723 2.7852 19.3603 36.1781 6.6296 16.2819 12.6349 14.9824 13.8991 152.1159 16.2415 8.3775 27.9912 13.9058 29.5400 20.8266 0.6859 9.9366 34.5571 9 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.16 -0.06 0.17 0.01 -0.04 0.00 0.00 0.20 0.13 0.02 0.07 0.00 -0.01 -0.11 0.00 0.01 0.09 0.06 0.06 -0.06 -0.25 0.11 -0.06 -0.14 0.11 0.22 0.06 -0.07 -0.06 0.11 -0.05 -0.26 -0.02 0.04 -0.11 -0.30 0.21 0.02 -0.36 -0.05 -0.19 -0.29 0.09 -0.12 -0.14 0.17 -0.10 -0.25 0.14 0.09 -0.12 -0.09 0.02 -0.07 -0.01 0.07 -0.05 0.09 0.14 0.03 -0.02 -0.01 0.00 -0.01 0.02 -0.11 0.03 0.09 0.00 0.06 -0.09 0.08 -0.02 -0.23 0.15 -0.06 -0.07 -0.02 -0.01 -0.09 -0.36 0.00 0.25 -0.11 0.01 -0.17 0.06 0.11 -0.12 0.14 0.10 -0.02 0.10 -0.01 -0.27 0.07 -0.02 -0.12 0.41 -0.01 -0.48 0.15 0.13 -0.04 0.12 -0.02 -0.22 -0.18 0.08 0.14 0.05 0.04 0.02 0.00 0.01 -0.01 -0.04 0.03 -0.03 -0.05 0.01 0.05 -0.05 -0.30 0.06 0.10 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