Gaussian 09 GINC-KIMIK2027 CBGUSER 000149335 EM64L-G09RevD.01 30-Jul-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 141.06010319999996 0 1 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5053.inp" -scrdir="/scratch/" chk=000149335.chk nprocshared=4 mem=7GB #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 000149335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 16 14 14 14 12 12 12 12 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 8 9 9 9 10 6 6 7 8 9 8 10 7 10 11 12 13 14 1.3341 1.2651 1.265 1.3664 1.3671 1.4445 1.3145 1.3725 1.3991 1.3751 1.0816 1.0941 1.0926 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 2 2 3 4 4 6 4 4 5 4 4 4 12 12 13 1 1 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 3 7 7 6 10 10 5 11 11 12 13 14 13 14 14 5 7 7 107.4467 127.1668 125.3865 104.7546 120.3815 119.809 119.8095 123.6402 104.8344 131.5253 111.8038 122.7073 125.489 108.8925 109.158 109.1613 108.6153 108.6174 112.3373 124.0071 124.8322 111.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 2 2 3 3 4 4 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 7 7 7 7 10 10 10 10 6 10 6 10 5 11 5 11 12 13 14 12 13 14 4 11 1 7 4 10 4 10 1 5 1 5 179.9201 -0.0095 -0.0762 179.9941 0.0026 179.996 179.999 -0.0076 -179.9576 -61.5289 61.6091 0.0467 118.4754 -118.3866 0.0056 -179.9876 -179.9566 -0.0119 -179.9099 -0.0007 0.0708 179.9799 179.9575 0.0134 0.0358 -179.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2247 LenP2D= 8445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.26D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01659 0.01704 0.02046 0.02191 0.02296 0.02342 0.02433 0.07259 0.07820 0.10148 0.14660 0.16001 0.16019 0.16277 0.22194 0.23899 0.24713 0.25000 0.25179 0.26224 0.33858 0.34260 0.34515 0.34945 0.35865 0.38909 0.40306 0.45300 0.48510 0.49184 0.51801 0.54384 0.60248 0.75429 0.76196 RFO step: Lambda=-1.19024858D-06. 1 2 0.00089693 0.00000048 0.00000337 0.00000334 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.58525 2.44091 2.46272 2.67169 2.60811 2.79242 2.57047 2.57782 2.70201 2.66837 2.05431 2.08218 2.07878 2.07879 1.84862 2.24845 2.18612 1.82438 2.17178 2.05013 2.06127 2.17816 1.82998 2.27504 1.97016 2.13949 2.17354 1.87838 1.93008 1.93010 1.91940 1.91939 1.88679 2.11480 2.21675 1.95164 3.14150 0.00002 -0.00017 3.14155 -0.00004 3.14159 -3.14157 0.00006 -3.14121 -1.04432 1.04508 0.00030 2.09719 -2.09659 0.00004 -3.14159 3.14155 -0.00002 3.14097 -0.00077 0.00077 -3.14097 -3.14157 0.00000 0.00015 -3.14147 -0.00035 -0.00018 -0.00016 0.00015 0.00007 -0.00002 -0.00018 0.00015 -0.00009 0.00039 0.00003 0.00012 -0.00003 -0.00003 0.00004 0.00014 -0.00018 0.00003 -0.00004 0.00004 0.00000 0.00022 -0.00014 -0.00008 0.00010 0.00000 -0.00010 0.00002 0.00002 0.00001 -0.00008 -0.00008 0.00011 0.00012 -0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00024 -0.00026 -0.00018 0.00059 -0.00026 -0.00050 0.00038 0.00057 0.00030 0.00006 0.00022 0.00002 0.00002 -0.00001 0.00019 -0.00018 0.00015 -0.00001 -0.00007 0.00004 0.00008 0.00004 -0.00012 -0.00001 -0.00033 0.00034 -0.00004 0.00007 0.00007 -0.00023 -0.00023 0.00036 -0.00020 0.00037 -0.00017 -0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00024 0.00030 0.00002 -0.00025 0.00029 -0.00002 0.00000 0.00000 0.00002 0.00060 0.00053 -0.00047 -0.00053 0.00000 -0.00002 0.00005 0.00003 -0.00029 -0.00044 -0.00015 0.00026 -0.00034 0.00008 -0.00009 0.00007 -0.00069 0.00047 0.00002 0.00013 -0.00011 -0.00011 0.00007 0.00038 -0.00045 -0.00004 -0.00005 0.00018 -0.00013 0.00052 -0.00022 -0.00030 0.00022 0.00033 -0.00055 -0.00008 0.00024 0.00023 -0.00073 -0.00073 0.00103 0.00067 -0.00064 -0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00007 0.00002 0.00002 -0.00003 -0.00011 -0.00091 0.00069 -0.00004 -0.00084 0.00076 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00009 -0.00015 -0.00006 -0.00001 0.00004 -0.00008 -0.00004 -0.00082 -0.00020 -0.00041 0.00008 0.00025 -0.00018 -0.00060 0.00045 -0.00012 0.00077 0.00008 0.00035 -0.00009 -0.00009 0.00006 0.00057 -0.00063 0.00011 -0.00005 0.00012 -0.00007 0.00059 -0.00018 -0.00042 0.00021 -0.00001 -0.00020 -0.00012 0.00031 0.00030 -0.00096 -0.00096 0.00139 0.00047 -0.00027 -0.00020 -0.00003 -0.00005 0.00001 -0.00001 0.00007 0.00000 0.00003 -0.00004 -0.00008 -0.00114 0.00099 -0.00003 -0.00109 0.00104 -0.00006 0.00001 0.00005 0.00003 0.00060 0.00062 -0.00062 -0.00060 -0.00001 0.00001 -0.00003 -0.00001 2.58443 2.44072 2.46231 2.67178 2.60836 2.79224 2.56988 2.57827 2.70189 2.66914 2.05438 2.08253 2.07869 2.07870 1.84868 2.24902 2.18549 1.82449 2.17174 2.05025 2.06119 2.17875 1.82981 2.27462 1.97037 2.13948 2.17334 1.87826 1.93039 1.93040 1.91844 1.91843 1.88818 2.11527 2.21648 1.95144 3.14147 -0.00003 -0.00015 3.14154 0.00003 3.14159 -3.14153 0.00002 -3.14129 -1.04546 1.04607 0.00027 2.09610 -2.09555 -0.00003 -3.14158 -3.14158 0.00001 3.14157 -0.00015 0.00015 -3.14157 -3.14158 0.00001 0.00012 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000105 0.002887 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.166618e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 8 9 9 9 10 6 6 7 8 9 8 10 7 10 11 12 13 14 1.3681 1.2917 1.3032 1.4138 1.3802 1.4777 1.3602 1.3641 1.4298 1.412 1.0871 1.1018 1.1 1.1 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 7 8 8 2 2 3 4 4 6 4 4 5 4 4 4 12 12 13 1 1 5 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 3 7 7 6 10 10 5 11 11 12 13 14 13 14 14 5 7 7 105.9179 128.8267 125.2554 104.5293 124.434 117.464 118.102 124.7993 104.8504 130.3503 112.8819 122.5836 124.5346 107.6233 110.5856 110.5864 109.9734 109.9729 108.1049 121.1691 127.0104 111.8205 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 2 2 3 3 4 4 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 7 7 7 7 10 10 10 6 10 6 10 5 11 5 11 12 13 14 12 13 14 4 11 1 7 4 10 4 10 1 5 1 179.9946 0.0013 -0.0095 179.9973 -0.0023 179.9996 -179.9985 0.0035 -179.9782 -59.8351 59.8788 0.017 120.1601 -120.126 0.0023 -179.9997 -180.0024 -0.0013 179.9645 -0.0441 0.044 -179.9646 -179.9988 0.0 0.0085 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 141.06010319999996 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.898108 0.000000 4.314107 2.195358 0.000000 3.467203 3.571012 2.785196 0.000000 2.389891 4.261395 4.536799 2.220769 0.000000 3.065025 1.265086 1.265047 2.437725 3.639499 0.000000 2.401347 2.306000 2.305973 1.366378 2.266540 1.399091 0.000000 3.416062 4.497686 4.111981 1.367116 1.314480 3.550393 2.203660 0.000000 4.838028 4.276993 2.703295 1.444548 3.605166 3.014178 2.517657 2.498594 0.000000 1.334091 2.940411 3.628518 2.172575 1.372462 2.529697 1.375127 2.128480 3.587001 0.000000 4.429813 5.542145 4.926737 2.153338 2.132720 4.528286 3.236588 1.081601 2.800890 3.182402 0.000000 5.529709 5.322315 3.791950 2.075416 3.875010 4.068761 3.376154 2.591718 1.094125 4.212582 2.440384 0.000000 5.164916 4.251379 2.511981 2.077615 4.183801 3.034514 2.844097 3.183931 1.092622 4.005371 3.526677 1.775991 0.000000 5.165051 4.251074 2.512112 2.077623 4.183540 3.034631 2.844613 3.183444 1.092576 4.005644 3.525885 1.775979 1.815200 0.000000 1.7785562 1.5931402 0.8450414 -14.03831 -10.05023 -10.01980 -10.00561 -9.96814 -1.17275 -1.15401 -1.02353 -0.98003 -0.88630 -0.80188 -0.70838 -0.68790 -0.61228 -0.56952 -0.52889 -0.51810 -0.49784 -0.47817 -0.46967 -0.46208 -0.44830 -0.44067 -0.40127 -0.38413 -0.36661 -0.29548 -0.28006 -0.27762 -0.26676 -0.25668 -0.24416 -0.14177 -0.04875 -0.00058 0.03223 0.05569 0.07245 0.08208 0.09393 0.11695 0.13576 0.14026 0.16105 0.18557 0.19130 0.21664 0.24599 0.25546 0.25979 0.27245 0.29371 0.29766 0.30596 0.32484 0.34976 0.35233 0.38025 0.40160 0.44530 0.49181 0.49803 0.50748 0.52311 0.54336 0.55719 0.58406 0.60762 0.64279 0.67166 0.70696 0.73284 0.74582 0.77325 0.79332 0.82672 0.84701 0.86709 0.90448 0.90685 0.95887 0.96892 1.02709 1.06358 1.07746 1.14255 1.18032 1.28649 1.36740 1.42127 1.56754 1.75762 1.92455 22.28236 22.41285 22.51155 22.57640 31.30614 31.42038 31.48479 41.45398 41.56121 52.95155 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 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 -24.31903 -18.80572 -18.80507 -14.23632 -14.11440 -14.03831 -10.05023 -10.01980 -10.00561 -9.96814 -1.17275 -1.15401 -1.02353 -0.98003 -0.88630 -0.80188 -0.70838 -0.68790 -0.61228 -0.56952 -0.52889 -0.51810 -0.49784 -0.47817 -0.46967 -0.46208 -0.44830 -0.44067 -0.40127 -0.38413 -0.36661 -0.29548 -0.28006 -0.27762 -0.26676 -0.25668 -0.24416 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-0.00232 -0.03704 -0.12448 -0.13295 0.14605 0.00001 0.08057 0.04178 0.02007 0.00420 0.05995 0.01944 0.02658 0.04752 -0.02641 -0.01952 -0.04715 -0.00622 0.02638 0.03934 -0.06099 -0.12849 -0.00415 0.02814 -0.01773 -0.02765 0.00124 0.00355 -0.02928 -0.04341 -0.02966 0.03097 -0.02299 0.07513 0.02587 -0.00159 -0.00156 -0.06493 -0.09586 0.02105 -0.09291 0.00088 -0.01779 0.09517 -0.01963 -0.09064 0.01077 -0.01229 -0.09295 0.07995 -0.03621 0.13648 0.04229 -0.01901 -0.02824 -0.09721 0.43059 -0.05069 0.10617 0.01165 0.07404 -0.00247 0.46513 0.54702 -1.05561 0.22920 -0.48841 -0.05293 0.25021 0.15630 -0.10224 -0.08904 -0.01835 0.00981 0.00423 0.01970 -0.00461 -0.00213 0.00713 0.00089 0.00251 -0.00504 -0.00122 -0.00012 -0.00011 -0.00013 -0.00015 -0.00088 0.00010 0.00068 -0.00033 0.00002 0.00402 -0.00037 0.00123 -0.00816 -0.00317 0.00278 0.00067 0.00224 -0.00303 -0.00272 -0.02581 -0.00960 0.02546 -0.00889 -0.05063 -0.03910 -0.00284 -0.03170 -0.06125 -0.08742 0.08657 -0.00968 0.07425 0.05211 -0.00926 0.02442 0.07722 0.00392 -0.00513 0.09275 -0.22777 0.02410 -0.88255 -0.43688 0.34164 0.76622 -0.68504 -1.58071 -0.26977 0.53267 -0.59453 -0.02780 0.05988 -0.39809 -0.26212 0.08083 -0.18167 0.36513 -0.21749 0.67083 -0.04586 -0.25591 -0.09645 -0.31782 -0.56039 -0.15896 -0.50769 -0.06686 -0.06762 0.29296 0.24771 -0.05498 0.00860 0.43071 0.25233 0.08495 0.12220 0.17124 -0.09796 -0.03673 -0.11496 -0.82877 -1.33143 0.00303 -0.09865 -0.48158 -0.53856 -0.08872 -0.76336 -0.82546 2.05957 -0.25233 -0.05314 0.40758 0.20727 0.35708 -0.16763 0.01685 0.14935 -0.02730 -0.02932 -0.17565 0.04800 0.01803 0.04055 -0.02767 0.01395 0.00458 0.01280 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13097 0.86128 1.03219 0.90063 1.43345 1.10685 1.39023 0.47184 0.29958 0.47931 1.13273 0.85882 0.99041 0.92746 1.29782 0.95965 1.04525 0.39746 0.21035 0.35923 1.13267 0.85889 0.98368 0.92918 1.18730 1.07091 1.06289 0.35020 0.25192 0.38084 1.15915 0.83101 0.83966 0.64516 1.00229 0.99605 1.12109 0.07021 0.04129 0.39579 1.15973 0.83036 0.88873 0.73229 1.09604 0.95914 0.89005 0.21220 -0.03126 0.29634 1.15951 0.83058 0.89683 0.56462 1.00409 0.97158 0.99944 0.18221 0.03764 0.30196 1.17404 0.81434 0.76004 0.17624 0.83967 0.86110 0.97431 -0.02809 -0.01591 0.21963 1.17432 0.81433 0.78157 0.39848 0.84302 0.93449 0.83144 0.08610 0.13489 0.19344 1.17419 0.81437 0.74076 0.69461 0.94871 0.77989 0.98955 0.14351 0.09395 0.22301 1.17427 0.81422 0.77695 0.23232 0.90870 0.75751 0.88543 0.13736 0.03152 0.17075 0.51120 0.20877 0.51387 0.26444 0.51037 0.22210 0.51039 0.22207 2.2337 5.4671 -0.0013 5.9058 -69.3480 -53.0266 -54.1773 4.2371 0.0029 0.0048 -10.4974 5.8240 4.6733 4.2371 0.0029 0.0048 12.8595 14.1403 -0.0016 9.9900 10.2873 -0.0088 -4.2108 -6.3629 -0.0011 0.0022 -871.2031 -644.8200 -54.0850 34.7786 0.0109 4.8285 0.0021 -0.0136 -0.0042 -241.9654 -135.5341 -119.1539 0.0297 0.0100 -5.4136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.06010319999996 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.927788 0.000000 4.443653 2.295758 0.000000 3.577125 3.653088 2.850594 0.000000 2.379951 4.263033 4.613669 2.283637 0.000000 3.161321 1.291676 1.303216 2.520047 3.693811 0.000000 2.488195 2.327318 2.344843 1.413799 2.299268 1.429841 0.000000 3.465736 4.537255 4.179187 1.380153 1.360235 3.613888 2.230236 0.000000 4.994774 4.439648 2.822545 1.477683 3.698589 3.156356 2.608069 2.538262 0.000000 1.368056 2.940623 3.701784 2.239643 1.364123 2.579291 1.412043 2.154550 3.692184 0.000000 4.469204 5.597002 5.012656 2.168538 2.169924 4.608080 3.273596 1.087092 2.833482 3.207384 0.000000 5.647991 5.470644 3.922840 2.093677 3.942412 4.204697 3.450595 2.609061 1.101840 4.288646 2.450501 0.000000 5.355110 4.435283 2.621458 2.129958 4.305964 3.182818 2.949746 3.252449 1.100042 4.137991 3.590120 1.803383 0.000000 5.355314 4.436028 2.622512 2.129972 4.305891 3.183248 2.950015 3.252279 1.100048 4.138122 3.589788 1.803383 1.781093 0.000000 1.6733005 1.5469434 0.8079299 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2242 LenP2D= 8383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.63D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -568.328031900450 -568.410862817420 -0.082830916970 -568.474627313470 -0.063764496049 -567.295742762227 1.178884551242 -568.415904406904 -1.120161644677 -568.576829179318 -0.160924772414 -568.587985992832 -0.011156813515 -568.591001025878 -0.003015033046 -568.591242208803 -0.000241182924 -568.591260713199 -0.000018504396 -568.591261755867 -0.000001042668 -568.591263296363 -0.000001540496 -568.591263287319 0.000000009044 -568.591263275900 0.000000011419 -568.591263334635 -0.000000058735 -568.591263426683 -0.000000092048 -568.591263427473 -0.000000000790 -568.591263427511 -0.000000000039 -568.591263427529 -0.000000000017 -568.591263427526 0.000000000002 -568.591263428 20 5.671162179460e+02 -2.421940046585e+03 7.425078413168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318562. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.78819792e-01 2.15092545e+00 -5.24089505e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 9 8 8 7 7 7 6 6 6 6 1 1 1 1 0.004715877 -0.028503145 -0.000021371 -0.000097406 -0.040904089 0.000002195 -0.019282947 0.044145358 -0.000024637 0.007970977 0.031119178 0.000011209 0.011565635 -0.048642058 -0.000036373 -0.007553869 -0.011425874 0.000013916 -0.009390857 -0.003028901 -0.000014132 -0.000679299 0.030584598 -0.000012988 -0.000250223 0.013142496 -0.000032071 0.020248182 -0.001539416 0.000079675 0.002216157 0.003213155 0.000003311 0.005738665 0.003094938 0.000001982 -0.007589937 0.004371089 0.000484662 -0.007610954 0.004372672 -0.000455378 0.048642058 0.015719400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -568.604096605913 -568.604594424689 -0.000497818776 -568.604589064055 0.000005360634 -568.604597181542 -0.000008117487 -568.604598977177 -0.000001795636 -568.604602642039 -0.000003664862 -568.604610217165 -0.000007575126 -568.604610295360 -0.000000078194 -568.604610284265 0.000000011095 -568.604610295158 -0.000000010894 -568.604610297883 -0.000000002725 -568.604610298462 -0.000000000579 -568.604610298487 -0.000000000025 -568.604610298488 -0.000000000001 -568.604610298 14 5.663364732062e+02 -2.397947552532e+03 7.311103441901e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18317230. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -24.315356 -18.811544 -18.810256 -14.232913 -14.123123 -14.044111 -10.054375 -10.027035 -10.012369 -9.976921 -1.154442 -1.123284 -1.003996 -0.965522 -0.876851 -0.785688 -0.703512 -0.678799 -0.601087 -0.568574 -0.523874 -0.499736 -0.495417 -0.476499 -0.458052 -0.457306 -0.447018 -0.431210 -0.407366 -0.377898 -0.362060 -0.291889 -0.281287 -0.277828 -0.265762 -0.257409 -0.250225 -0.148059 -0.061068 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87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13101 0.86126 1.03362 0.90611 1.43618 1.08701 1.39036 0.47903 0.31205 0.48509 1.13279 0.85878 0.99522 0.93449 1.32070 0.90862 1.04690 0.41661 0.20162 0.36644 1.13276 0.85884 0.98914 0.93599 1.19026 1.03183 1.06388 0.36585 0.26318 0.39084 1.15925 0.83100 0.83826 0.68144 0.98774 0.97675 1.10755 0.07465 0.07112 0.39893 1.15982 0.83029 0.89457 0.75533 1.08769 0.93945 0.88564 0.21223 -0.01196 0.30153 1.15962 0.83055 0.89383 0.61450 0.98521 0.95631 0.98514 0.17586 0.03731 0.30773 1.17417 0.81438 0.75733 0.24286 0.81922 0.82739 0.96526 -0.04259 -0.01931 0.23151 1.17439 0.81437 0.78229 0.41143 0.83697 0.91652 0.81930 0.07895 0.12487 0.20342 1.17425 0.81440 0.74052 0.70417 0.94947 0.75502 0.98684 0.15067 0.08904 0.22386 1.17434 0.81424 0.77698 0.25759 0.90215 0.74397 0.87095 0.12680 0.02567 0.17693 0.50845 0.21269 0.51013 0.26884 0.50639 0.22136 0.50639 0.22140 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N N N C C C C H H H H -0.121723 -0.182170 -0.222574 -0.126691 -0.054574 0.053957 0.229789 -0.162514 -0.588229 0.130387 0.278861 0.221029 0.272249 0.272204 0.00000 8.71907428e-01 2.29787479e+00 6.09556591e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2162 5.8406 0.0015 6.2469 -69.1372 -52.5666 -54.8208 4.3440 -0.0043 0.0002 -10.2957 6.2750 4.0207 4.3440 -0.0043 0.0002 14.4835 22.6807 -0.0068 9.2066 12.5335 0.0056 -3.9792 -5.4793 -0.0003 0.0025 -890.6004 -680.0057 -55.0896 37.4741 -0.0880 3.5953 -0.0068 -0.0621 -0.0067 -251.6015 -139.2595 -126.7615 -0.0020 -0.0241 -5.3592 0 -568.6046103 6.487E-9 1.923E-4 -7.6545929,4.6652779,2.989315,3.2296211,-0.0032134,0.0001742 C01 [X(C4H4F1N3O2)] 0.8719074 2.2978748 0.0006096 @ -0.000059435 0.000353441 0.000001673 0.000025059 0.000187403 0.000065911 0.000084232 -0.000136864 0.000064301 -0.000012346 0.000043982 0.000002124 0.000120980 0.000322751 -0.000008126 -0.000006345 -0.000157638 -0.000185953 -0.000579895 0.000240228 0.000049592 0.000001237 -0.000148390 0.000004654 -0.000246969 -0.000208898 -0.000000378 0.000278436 -0.000708320 0.000006310 0.000054582 -0.000013028 -0.000001547 0.000059170 0.000119765 0.000001506 0.000141494 0.000053031 -0.000052320 0.000139800 0.000052537 0.000052253 141.06010319999996 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149335 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.06010319999996 0 1 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5444.inp" -scrdir="/scratch/" chk=000149335-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 000149335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 19 16 16 14 14 14 12 12 12 12 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 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 (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| 0.000718 0.000183 0.002742 0.001089 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.276284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.8960911633 108 256 108 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.06010319999996 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.927788 0.000000 4.443653 2.295758 0.000000 3.577125 3.653088 2.850594 0.000000 2.379952 4.263034 4.613670 2.283637 0.000000 3.161322 1.291676 1.303216 2.520048 3.693812 0.000000 2.488195 2.327319 2.344843 1.413799 2.299268 1.429842 0.000000 3.465736 4.537256 4.179187 1.380152 1.360236 3.613889 2.230236 0.000000 4.994774 4.439649 2.822544 1.477683 3.698590 3.156356 2.608069 2.538261 0.000000 1.368056 2.940624 3.701784 2.239643 1.364123 2.579292 1.412043 2.154550 3.692183 0.000000 4.469204 5.597002 5.012656 2.168538 2.169923 4.608081 3.273596 1.087091 2.833482 3.207383 0.000000 5.647991 5.470644 3.922840 2.093677 3.942411 4.204697 3.450595 2.609060 1.101840 4.288645 2.450501 0.000000 5.355111 4.435283 2.621458 2.129958 4.305965 3.182818 2.949746 3.252449 1.100042 4.137992 3.590121 1.803383 0.000000 5.355315 4.436029 2.622512 2.129973 4.305891 3.183249 2.950015 3.252279 1.100048 4.138122 3.589789 1.803383 1.781093 0.000000 C4H4FN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.06010319999996 AuxInfo=1/0/N:9,8,10,7,1,5,4,6,2,3/E:(9,10)/CRV:2.3,3.3,4.3,6.2,9.1,10.1/rA:14FO1O1NN2NC3C3CC3HHHH/rB:;;;;s2s3;s4s6;s4s5;s4;s1s5s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 1.6733004 1.5469431 0.8079298 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= 2346 NPrTT= 12468 LenC2= 2242 LenP2D= 8383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.63D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -568.331871452684 -568.409832071863 -0.077960619179 -568.496475412355 -0.086643340492 -567.150625136792 1.345850275563 -568.403366632345 -1.252741495553 -568.587016110580 -0.183649478235 -568.599789570337 -0.012773459757 -568.603862933111 -0.004073362774 -568.604545422722 -0.000682489611 -568.604592975955 -0.000047553233 -568.604594463329 -0.000001487374 -568.604612138828 -0.000017675499 -568.604612047571 0.000000091257 -568.604612021390 0.000000026181 -568.604612168119 -0.000000146729 -568.604612326972 -0.000000158853 -568.604612328489 -0.000000001516 -568.604612328640 -0.000000000151 -568.604612328663 -0.000000000024 -568.604612328661 0.000000000002 -568.604612329 20 5.663363963723e+02 -2.397947389236e+03 7.311102893722e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18317406. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18307264. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 3.55D+02 1.52D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 2.54D+02 3.99D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 9.07D-01 1.58D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 1.30D-03 5.53D-03. 38 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 3.56D-07 1.70D-04. 12 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 7.82D-11 1.60D-06. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 1.99D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.670 3.722 90.758 0.011 0.007 33.323 236.827 -7.986 222.135 0.036 0.017 49.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296.600S 2017-07-30T18:40:52.000+02:00 -24.31536 -18.81155 -18.81026 -14.23292 -14.12312 -14.04411 -10.05437 -10.02704 -10.01237 -9.97692 -1.15444 -1.12329 -1.00400 -0.96552 -0.87685 -0.78569 -0.70351 -0.67880 -0.60108 -0.56857 -0.52387 -0.49974 -0.49542 -0.47650 -0.45805 -0.45730 -0.44702 -0.43121 -0.40736 -0.37790 -0.36206 -0.29189 -0.28129 -0.27783 -0.26576 -0.25741 -0.25023 -0.14806 -0.06106 -0.01138 0.01443 0.04212 0.05689 0.06826 0.07475 0.10745 0.12701 0.12830 0.14175 0.18076 0.18329 0.20600 0.22585 0.24638 0.25876 0.26476 0.27427 0.28193 0.30591 0.32343 0.33441 0.35241 0.37274 0.39276 0.42017 0.46925 0.47865 0.49605 0.51144 0.53318 0.55302 0.58301 0.60377 0.62862 0.66544 0.71370 0.73039 0.73462 0.77062 0.79069 0.81626 0.83700 0.87836 0.89880 0.90052 0.95875 0.97201 1.02134 1.04856 1.07042 1.13368 1.16937 1.28991 1.35571 1.41832 1.54323 1.72383 1.91617 22.27839 22.39875 22.49653 22.55065 31.30469 31.40936 31.47368 41.43919 41.53768 52.94783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F O O N N N C C C C H H H H -0.121720 -0.182159 -0.222547 -0.126760 -0.054582 0.053987 0.229727 -0.162319 -0.588253 0.130389 0.278736 0.221029 0.272259 0.272214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O O N N N C C C C -0.121720 -0.182159 -0.222547 -0.126760 -0.054582 0.053987 0.229727 0.116417 0.177248 0.130389 0.00000 9.67920525e-02 2.45578610e+00 6.09222137e-04 9.46698364e+01 3.72225932e+00 9.07580186e+01 1.05760551e-02 6.59398914e-03 3.33234207e+01 -1.7875 0.0007 0.0010 0.0010 5.7881 10.7676 56.3712 120.4330 178.1858 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 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 56.3097 120.4278 178.1735 194.9195 219.9844 301.0892 332.4519 365.9673 429.0370 557.8251 598.1331 600.9499 655.2155 708.3818 743.2086 757.5506 803.3970 1013.5091 1061.6841 1115.9148 1123.4441 1198.7971 1270.6590 1314.1353 1321.1429 1349.9952 1375.5331 1419.6201 1454.4825 1477.9844 1484.5784 1520.1893 3023.5014 3130.8517 3131.6597 3246.5048 10.9270 4.5600 1.0657 11.9264 6.0546 4.2068 6.6321 8.2148 9.7697 4.9607 10.3893 3.8670 8.2412 11.3294 9.4676 11.0445 1.4877 6.1795 1.8757 5.2519 1.3246 1.9075 4.2541 8.1424 8.3390 9.0773 5.0786 2.0520 1.0399 1.7721 1.0886 11.0979 1.0329 1.1033 1.1027 1.0996 0.0204 0.0390 0.0199 0.2670 0.1726 0.2247 0.4319 0.6482 1.0595 0.9095 2.1899 0.8228 2.0845 3.3496 3.0811 3.7344 0.5657 3.7399 1.2457 3.8532 0.9850 1.6151 4.0468 8.2848 8.5755 9.7470 5.6615 2.4365 1.2962 2.2807 1.4136 15.1108 5.5633 6.3721 6.3717 6.8285 1.4129 2.8645 0.0049 3.9991 0.2270 2.5220 0.2762 0.5106 1.5087 4.5679 7.8537 14.6777 1.8216 4.8871 4.2862 15.3281 25.1564 16.8280 9.8005 83.7716 1.0175 19.6529 110.3473 6.2400 45.7618 157.6145 200.3092 40.1151 17.5487 60.3710 10.3453 176.8184 16.8294 7.8907 6.0402 2.4837 9 8 8 7 7 7 6 6 6 6 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.52 0.00 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