Gaussian 09 GINC-KIMIK2021 CBGUSER 000229163 EM64L-G09RevD.01 5-Jan-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 130.0804 0 1 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21035.inp" -scrdir="/scratch/" chk=000229163.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 000229163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 R17 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 17 10 8 9 5 6 7 8 10 9 11 12 13 14 15 16 1.3826 0.9954 1.2119 1.3497 1.3661 1.4134 1.4076 1.4836 1.417 1.4671 1.3969 1.0882 1.106 1.0965 1.106 1.1024 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 5 5 6 4 4 8 4 4 9 4 4 4 12 12 13 3 3 5 3 3 6 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 9 6 7 7 8 10 10 9 11 11 12 13 14 13 14 14 5 15 15 6 16 16 2 5 5 112.0452 117.9843 117.895 121.4626 120.6425 118.8857 121.0567 120.0576 119.5921 120.1622 120.2457 111.4875 113.8405 111.4352 107.6527 104.2256 107.6534 122.8277 116.8784 120.2938 122.8151 115.6299 121.5549 118.5032 111.1869 130.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 2 5 5 15 6 16 8 10 8 10 9 11 9 11 12 13 14 12 13 14 3 15 3 15 1 2 1 2 3 16 3 16 0.0347 -179.9789 -0.0047 179.9867 -0.0109 179.9819 -0.0034 179.979 179.9576 -0.0599 -0.011 179.9777 -179.9725 0.0163 57.3295 179.3522 -58.6643 -122.7105 -0.6878 121.2958 0.0118 -179.9793 -179.9708 0.0381 179.7791 -0.2366 -0.2387 179.7456 0.019 -179.9735 -179.9698 0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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= 2775 NPrTT= 14427 LenC2= 2679 LenP2D= 9890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.19D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00980 0.01199 0.01431 0.01541 0.01684 0.01913 0.01922 0.02018 0.02042 0.02055 0.02133 0.02195 0.07312 0.07412 0.13780 0.16000 0.16000 0.16000 0.16000 0.16083 0.16177 0.22127 0.22369 0.23467 0.24851 0.25058 0.25644 0.32640 0.33026 0.33342 0.33850 0.33907 0.34049 0.35018 0.35462 0.37420 0.40324 0.43525 0.45644 0.47990 0.48585 0.50549 0.51042 0.54079 0.87328 RFO step: Lambda=-3.60080442D-06. 1 2 3 0.00230322 0.00000530 0.00000000 0.00000385 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65946 1.88019 2.37456 2.57184 2.58665 2.70863 2.68101 2.85877 2.69242 2.81242 2.66511 2.06937 2.08616 2.08523 2.08655 2.06600 2.07099 1.89195 2.03082 2.02792 2.16643 2.08884 2.07803 2.11919 2.08597 2.10551 2.08845 2.08923 1.94431 1.92575 1.94365 1.90523 1.83824 1.90428 2.16861 2.03166 2.08291 2.15548 2.02057 2.10714 2.10698 1.96014 2.21606 -0.00129 -3.14075 0.00021 -3.14119 0.00042 -3.14127 0.00034 -3.14129 -3.14119 0.00037 0.00023 -3.14143 -3.14142 0.00010 1.01635 3.13546 -1.03027 -2.12517 -0.00606 2.11139 -0.00059 3.14079 3.14104 -0.00076 3.14098 0.00167 -0.00065 -3.13996 -0.00065 3.14104 3.14101 -0.00049 -0.00079 -0.00014 -0.00004 0.00001 -0.00024 -0.00030 -0.00004 0.00011 0.00003 -0.00075 0.00004 -0.00010 0.00000 -0.00025 -0.00004 -0.00002 0.00005 0.00004 -0.00002 -0.00001 -0.00040 0.00042 0.00006 -0.00018 0.00012 -0.00001 0.00013 -0.00012 -0.00001 0.00028 -0.00001 -0.00012 -0.00007 -0.00010 -0.00004 -0.00011 0.00014 0.00002 -0.00008 0.00006 -0.00002 0.00004 -0.00002 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00006 -0.00003 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00005 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00006 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00007 0.00011 0.00002 0.00000 0.00003 0.00001 0.00003 -0.00004 0.00000 0.00009 0.00004 0.00007 -0.00014 0.00008 -0.00005 -0.00014 0.00019 -0.00003 -0.00001 0.00004 0.00005 0.00009 0.00005 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00010 0.00001 -0.00011 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00181 -0.00020 0.00020 0.00008 -0.00046 -0.00047 -0.00014 0.00044 -0.00016 -0.00235 0.00006 -0.00029 -0.00010 -0.00073 -0.00021 0.00005 0.00014 -0.00015 -0.00024 -0.00033 -0.00095 0.00128 0.00039 -0.00008 -0.00031 0.00006 0.00081 -0.00087 -0.00035 0.00159 -0.00024 -0.00038 -0.00063 -0.00011 -0.00009 -0.00069 0.00078 0.00021 -0.00044 0.00023 -0.00030 0.00000 0.00031 0.00396 -0.00381 0.00015 -0.00018 -0.00013 -0.00019 0.00011 0.00029 0.00001 0.00019 -0.00009 -0.00004 0.00000 0.00005 0.00063 0.00101 0.00180 0.00053 0.00091 0.00170 -0.00015 0.00019 -0.00033 0.00001 0.00527 -0.00310 0.00545 -0.00292 0.00010 0.00016 0.00005 0.00011 -0.00173 -0.00023 0.00015 0.00007 -0.00046 -0.00051 -0.00012 0.00042 -0.00009 -0.00224 0.00008 -0.00029 -0.00007 -0.00072 -0.00019 0.00001 0.00014 -0.00006 -0.00020 -0.00026 -0.00109 0.00136 0.00033 -0.00022 -0.00011 0.00004 0.00079 -0.00083 -0.00030 0.00168 -0.00020 -0.00044 -0.00069 -0.00018 -0.00009 -0.00070 0.00079 0.00018 -0.00045 0.00027 -0.00021 0.00000 0.00020 0.00399 -0.00385 0.00015 -0.00018 -0.00013 -0.00019 0.00011 0.00029 0.00001 0.00019 -0.00009 -0.00004 0.00000 0.00005 0.00059 0.00098 0.00177 0.00048 0.00087 0.00167 -0.00015 0.00019 -0.00032 0.00002 0.00527 -0.00316 0.00545 -0.00299 0.00011 0.00017 0.00006 0.00012 2.65772 1.87996 2.37471 2.57190 2.58619 2.70813 2.68089 2.85919 2.69233 2.81019 2.66518 2.06908 2.08609 2.08451 2.08636 2.06601 2.07113 1.89189 2.03062 2.02765 2.16534 2.09019 2.07837 2.11897 2.08585 2.10555 2.08924 2.08839 1.94402 1.92743 1.94345 1.90479 1.83755 1.90410 2.16852 2.03096 2.08370 2.15566 2.02012 2.10741 2.10677 1.96015 2.21625 0.00270 3.13858 0.00036 -3.14136 0.00029 -3.14145 0.00046 -3.14100 -3.14117 0.00056 0.00014 -3.14147 -3.14142 0.00016 1.01694 3.13644 -1.02850 -2.12469 -0.00519 2.11306 -0.00074 3.14098 3.14071 -0.00075 -3.13694 -0.00149 0.00479 3.14024 -0.00055 3.14121 3.14106 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000795 0.000166 0.008543 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.750490e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 17 10 8 9 5 6 7 8 10 9 11 12 13 14 15 16 1.4073 0.995 1.2566 1.361 1.3688 1.4333 1.4187 1.5128 1.4248 1.4883 1.4103 1.0951 1.1039 1.1035 1.1042 1.0933 1.0959 -DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 10 8 5 5 6 4 4 8 4 4 9 4 4 4 12 12 13 3 3 5 3 3 6 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 9 6 7 7 8 10 10 9 11 11 12 13 14 13 14 14 5 15 15 6 16 16 2 5 5 108.4007 116.3575 116.191 124.1275 119.6814 119.0625 121.4205 119.517 120.637 119.6591 119.7039 111.4009 110.3376 111.3627 109.1618 105.3234 109.1071 124.2523 116.4057 119.342 123.4997 115.77 120.7303 120.7213 112.308 126.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 17 17 9 9 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 10 10 8 8 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 2 5 5 15 6 16 8 10 8 10 9 11 9 11 12 13 14 12 13 14 3 15 3 15 1 2 1 2 3 16 3 -0.0739 180.0481 0.0118 -179.9767 0.0241 -179.9813 0.0196 -179.9825 -179.9767 0.0212 0.0133 -179.9905 -179.9902 0.006 58.2327 179.6488 -59.0302 -121.7635 -0.3474 120.9737 -0.034 179.9542 179.9681 -0.0437 -180.0354 0.0959 -0.0375 180.0938 -0.0373 179.9684 179.9665 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 0 130.0804 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.231441 0.000000 4.024647 4.845270 0.000000 3.676632 2.993954 2.833376 0.000000 2.351590 2.433339 2.429691 1.413410 0.000000 4.763304 4.390671 2.426069 1.407640 2.416781 0.000000 4.313739 2.799830 4.316959 1.483618 2.527416 2.512250 0.000000 2.677219 3.659381 1.349740 2.437337 1.417008 2.756485 3.811962 0.000000 4.866280 5.114713 1.366052 2.423827 2.758957 1.396928 3.788034 2.327711 0.000000 1.382599 1.211861 3.754166 2.507870 1.467056 3.775765 2.944618 2.498522 4.225141 0.000000 5.760405 5.107465 3.401698 2.169092 3.411466 1.088209 2.731273 3.844121 2.160332 4.669880 0.000000 4.229711 2.502132 4.835992 2.150958 2.841042 3.265784 1.106048 4.175422 4.450551 2.890936 3.527022 0.000000 5.394403 3.864047 4.859680 2.172178 3.460782 2.652457 1.096458 4.609468 4.045080 4.033648 2.410015 1.777942 0.000000 4.244403 2.528623 4.834440 2.150244 2.848803 3.257153 1.105962 4.179686 4.443810 2.908626 3.513531 1.745766 1.777880 0.000000 2.311601 3.936755 2.093475 3.442018 2.190735 3.858667 4.713106 1.102444 3.315194 2.726516 4.945989 4.957126 5.596159 4.964239 0.000000 5.915016 6.206686 2.090305 3.431528 3.856119 2.182301 4.690977 3.298954 1.098020 5.321509 2.519684 5.382475 4.763189 5.373248 4.178548 0.000000 0.995403 2.338857 5.019953 4.466476 3.236388 5.649451 4.869968 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72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13229 0.85945 0.94746 0.88229 1.06740 1.13250 1.26863 0.28985 0.34496 0.52049 1.13244 0.85922 0.97082 0.84610 1.19586 1.19675 1.02090 0.31507 0.31937 0.36950 1.15976 0.83033 0.89145 0.73700 0.99303 1.11314 0.81960 -0.03080 0.19056 0.28860 1.17443 0.81389 0.76768 0.35455 0.93490 0.92620 0.71293 -0.10037 -0.17420 0.18182 1.17426 0.81388 0.75035 0.46115 0.88847 0.93651 0.82172 -0.01970 -0.16223 0.24447 1.17435 0.81402 0.75466 0.52615 0.92315 0.94330 0.77010 0.02964 0.15874 0.24581 1.17414 0.81430 0.72365 0.72954 0.93824 0.88247 0.93530 0.19051 0.16116 0.23785 1.17443 0.81399 0.76711 0.55695 0.88496 0.97012 0.72168 0.13433 0.18415 0.19636 1.17445 0.81414 0.77244 0.49366 0.96028 0.88475 0.73117 0.14640 0.12898 0.21339 1.17454 0.81377 0.80765 0.20309 0.94004 0.80288 0.74356 0.15088 0.07507 0.16765 0.51623 0.23800 0.50248 0.24329 0.51396 0.26437 0.50265 0.24417 0.50786 0.20363 0.51477 0.23952 0.46939 0.14505 0.2210 -1.6520 -0.0816 1.6687 -54.2827 -57.8981 -58.8750 11.8272 0.3610 -0.0934 2.7359 -0.8795 -1.8564 11.8272 0.3610 -0.0934 3.7279 -6.4004 8.5156 11.2127 14.1520 3.2742 5.4230 2.4460 2.1151 -0.5367 -919.7410 -637.1770 -66.9718 120.6462 11.1659 34.9367 -11.4657 8.5992 -12.3794 -285.7620 -193.6178 -122.9622 -7.1501 4.5376 -5.7194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.316530 0.000000 4.081045 4.905157 0.000000 3.748020 2.999225 2.889865 0.000000 2.405321 2.458307 2.462702 1.433347 0.000000 4.820121 4.404942 2.448169 1.418729 2.421227 0.000000 4.452228 2.853353 4.401693 1.512794 2.603092 2.535129 0.000000 2.725134 3.703105 1.360957 2.463428 1.424766 2.751763 3.883812 0.000000 4.917321 5.147145 1.368797 2.457852 2.771006 1.410314 3.836868 2.319469 0.000000 1.407323 1.256562 3.795572 2.548251 1.488270 3.808775 3.057990 2.516805 4.257229 0.000000 5.828922 5.126522 3.422643 2.179338 3.425277 1.095062 2.733877 3.845828 2.172253 4.716070 0.000000 4.396626 2.588788 4.927033 2.173942 2.928709 3.280877 1.103950 4.261909 4.496743 3.031642 3.518616 0.000000 5.519444 3.942758 4.868631 2.160208 3.496583 2.606357 1.103457 4.621932 4.015058 4.139114 2.337250 1.798893 0.000000 4.405540 2.600007 4.926341 2.173619 2.933151 3.276073 1.104152 4.264615 4.492904 3.041128 3.511102 1.755592 1.798447 0.000000 2.329078 3.971929 2.090666 3.453170 2.179863 3.844956 4.775882 1.093280 3.300238 2.715374 4.938742 5.040744 5.606037 5.045365 0.000000 5.966695 6.234322 2.092610 3.454172 3.866624 2.183947 4.717884 3.296695 1.095923 5.352037 2.512967 5.406136 4.701764 5.400623 4.174143 0.000000 0.994952 2.367239 5.074748 4.493751 3.257932 5.674689 4.953644 3.717068 5.875594 1.963283 6.638265 4.766567 6.052256 4.776650 3.289268 6.937154 0.000000 2.1508171 1.1945445 0.7716453 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= 113 113 113 113 113 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 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= 2775 NPrTT= 14427 LenC2= 2676 LenP2D= 9848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.23D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.357961454262 -475.418914903133 -0.060953448872 -475.464259303715 -0.045344400582 -475.155801581088 0.308457722627 -475.518156521661 -0.362354940573 -475.538575228034 -0.020418706373 -475.546442967258 -0.007867739223 -475.546678497378 -0.000235530121 -475.546686753161 -0.000008255782 -475.546691497035 -0.000004743874 -475.546649664497 0.000041832538 -475.546649783460 -0.000000118963 -475.546649757295 0.000000026165 -475.546649847548 -0.000000090253 -475.546649850963 -0.000000003414 -475.546649851342 -0.000000000379 -475.546649851369 -0.000000000027 -475.546649851382 -0.000000000013 -475.546649851 18 4.737807190707e+02 -2.107763702237e+03 6.600330771553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22508612. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.69447290e-02 -6.49941631e-01 -3.21202269e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002250225 0.030180135 0.001071362 0.038776217 -0.060015080 -0.003042996 -0.010258843 0.008493585 0.000570243 -0.001614494 -0.004486920 -0.000107053 -0.004461811 0.004356411 0.000251860 -0.002354826 -0.003241150 -0.000064322 0.013431585 -0.016581295 -0.000778612 0.003571399 0.006680343 0.000169662 -0.005290101 0.007635190 0.000420002 -0.020638684 0.042241944 0.002009320 -0.001887185 -0.003775166 -0.000099649 -0.000346362 0.000178688 -0.000678701 -0.006429931 -0.000770455 0.000064847 -0.000142175 0.000108119 0.000538518 -0.002809862 -0.005875146 -0.000165704 0.001353016 -0.000389385 -0.000061191 -0.003148168 -0.004739818 -0.000097585 0.060015080 0.013459372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.553417393049 -475.553542026200 -0.000124633151 -475.553499716295 0.000042309905 -475.553549122062 -0.000049405766 -475.553551373438 -0.000002251376 -475.553510199309 0.000041174129 -475.553510101878 0.000000097431 -475.553510344573 -0.000000242695 -475.553510383243 -0.000000038670 -475.553510400546 -0.000000017302 -475.553510401900 -0.000000001354 -475.553510401961 -0.000000000062 -475.553510401953 0.000000000008 -475.553510402 13 4.733417083319e+02 -2.094508885425e+03 6.536660613263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507643. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818007 -18.775900 -14.010879 -10.050487 -9.956173 -9.952785 -9.951298 -9.945912 -9.928482 -9.903170 -1.024838 -0.943575 -0.879020 -0.768035 -0.720478 -0.661107 -0.617579 -0.577749 -0.542790 -0.485636 -0.457666 -0.446169 -0.421516 -0.415062 -0.404467 -0.380287 -0.364451 -0.357661 -0.353401 -0.348086 -0.333714 -0.284712 -0.262177 -0.256114 -0.244730 -0.212238 -0.104893 -0.069221 -0.017067 0.032370 0.081110 0.089776 0.101075 0.126680 0.129961 0.145333 0.146730 0.157756 0.167306 0.175281 0.194217 0.224393 0.229136 0.251454 0.258011 0.265768 0.271534 0.287182 0.307103 0.315205 0.339192 0.346693 0.354164 0.358863 0.376062 0.378737 0.397628 0.405545 0.406405 0.421604 0.445869 0.467139 0.484462 0.537073 0.544667 0.591982 0.599591 0.612660 0.629567 0.648914 0.659490 0.685120 0.721516 0.774827 0.782969 0.809530 0.843845 0.883426 0.898529 0.916231 0.951071 0.966140 1.013052 1.077442 1.082815 1.094265 1.139415 1.163778 1.285764 1.309687 1.321157 1.456683 1.600158 1.725697 22.270494 22.479014 22.533182 22.591071 22.625084 22.647885 22.714814 31.508015 41.455727 41.539932 29.116152 29.116879 22.046378 15.956721 15.956234 15.955507 15.954168 15.953357 15.953917 15.955509 2.501101 2.848958 1.829004 1.686218 1.659675 1.547599 1.722693 1.554545 1.782751 1.554935 1.395555 1.445155 2.190169 1.323384 1.470846 1.202021 1.327229 1.487236 1.159566 2.199445 1.393498 2.387578 1.399556 1.252155 2.449205 1.935956 1.825683 1.623923 1.987586 1.599640 1.944007 1.187990 1.325298 1.457575 1.780055 1.436670 1.876050 1.063470 0.926551 1.612131 1.672963 1.705710 1.265533 1.481993 0.907786 1.477289 1.337672 1.276497 2.068462 1.476573 1.993653 2.254265 1.358299 1.961861 2.012364 1.387465 2.604359 1.511610 2.306848 2.429045 2.286916 2.047114 1.585323 2.459228 2.682432 2.874428 2.739365 2.236207 2.786905 2.035822 2.504223 2.225704 2.207815 2.754372 2.607492 2.830804 2.702712 2.903335 2.729112 2.814601 2.975310 2.932940 2.836986 2.539061 2.860837 2.723555 2.867439 2.732149 3.057623 2.711189 2.828949 3.707052 4.806688 5.208740 57.412209 57.403303 57.402880 57.406385 57.391344 57.394095 57.385510 80.069370 105.852880 105.840830 4.733417083319D+02 PT283.100S Fri Jan 5 23:02:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.445308 -0.226016 0.007349 0.408164 0.091124 -0.339931 -0.787153 -0.404072 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41.53993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81801 -18.77590 -14.01088 -10.05049 -9.95617 -9.95279 -9.95130 -9.94591 -9.92848 -9.90317 -1.02484 -0.94357 -0.87902 -0.76803 -0.72048 -0.66111 -0.61758 -0.57775 -0.54279 -0.48564 -0.45767 -0.44617 -0.42152 -0.41506 -0.40447 -0.38029 -0.36445 -0.35766 -0.35340 -0.34809 -0.33371 -0.28471 -0.26218 -0.25611 -0.24473 -0.21224 -0.10489 -0.06922 -0.01707 0.03237 0.08111 0.08978 0.10108 0.12668 0.12996 0.14533 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0.06819 0.77884 -0.00963 0.91824 -0.38600 0.33872 0.17643 0.26171 -0.03990 -0.03491 0.08140 -0.13002 -0.34581 -0.02337 -0.05051 0.07873 -0.01850 -0.00402 -0.03320 0.02490 -0.00177 -0.01317 -0.00565 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 N 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 N 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 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13236 0.85938 0.95279 0.89403 1.06244 1.11246 1.26961 0.28580 0.34890 0.51934 1.13254 0.85914 0.97489 0.86617 1.19853 1.15726 1.01820 0.33922 0.32227 0.38238 1.15982 0.83027 0.89504 0.75175 0.98621 1.10468 0.81781 -0.02120 0.18577 0.28810 1.17449 0.81391 0.76642 0.38810 0.92518 0.91487 0.70514 -0.09593 -0.16640 0.18152 1.17431 0.81392 0.74910 0.48634 0.87824 0.92771 0.81532 -0.04200 -0.16451 0.24772 1.17438 0.81405 0.75461 0.53548 0.91703 0.93690 0.76665 0.02302 0.15580 0.25106 1.17418 0.81431 0.72507 0.72630 0.93669 0.86429 0.93736 0.18603 0.15562 0.23965 1.17444 0.81400 0.76767 0.55584 0.88206 0.96981 0.72096 0.13649 0.18312 0.20205 1.17447 0.81414 0.77315 0.49669 0.96059 0.87991 0.72858 0.14533 0.12859 0.21575 1.17465 0.81380 0.80566 0.26213 0.92253 0.78841 0.72582 0.14993 0.06836 0.17842 0.51356 0.24815 0.50329 0.24257 0.51168 0.27555 0.50326 0.24292 0.51212 0.19789 0.51554 0.23861 0.47152 0.14212 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.437116 -0.250589 0.001753 0.392692 0.113852 -0.328971 -0.759501 -0.406444 -0.317194 0.110289 0.238294 0.254141 0.212772 0.253822 0.289987 0.245851 0.386362 0.00000 4.84710608e-02 -6.48982021e-01 -2.77282384e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1232 -1.6495 -0.0705 1.6556 -54.5179 -58.0530 -59.1932 11.9422 0.3993 -0.1133 2.7368 -0.7983 -1.9385 11.9422 0.3993 -0.1133 2.0939 -9.3567 8.6048 10.6462 13.4682 3.3857 4.8351 1.7276 2.0958 -0.5934 -936.7456 -667.7602 -67.7436 121.4950 12.0248 30.6846 -12.0161 9.0413 -12.8042 -293.0568 -197.2193 -127.2042 -7.4712 4.6505 -6.8832 0 -475.5535104 8.042E-9 2.06E-4 2.0347323,-0.5935203,-1.441212,8.8787084,0.2968539,-0.0842309 C01 [X(C7H7N1O2)] 0.0484711 -0.648982 -0.0277282 @ -0.000083734 -0.000787505 0.000054418 -0.000026115 0.000031794 0.000082006 -0.000170872 -0.000159090 -0.000012909 -0.000139516 0.000205384 0.000036515 0.000631621 -0.000214419 0.000039457 0.000156750 -0.000059106 0.000000138 -0.000171509 -0.000030878 -0.000061800 0.000149018 -0.000021774 0.000003370 0.000132634 0.000137704 0.000003789 -0.000495051 0.000609453 -0.000210940 -0.000046728 0.000149182 0.000005793 0.000024738 -0.000032314 -0.000022453 0.000315949 0.000059003 0.000002657 0.000030647 -0.000012177 0.000066152 -0.000120570 0.000034817 0.000000235 -0.000045711 0.000064221 0.000012501 -0.000141552 0.000025704 0.000001071 130.0804 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229163 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21373.inp" -scrdir="/scratch/" chk=000229163-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 000229163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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| 0.000810 0.000209 0.012648 0.003681 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.322018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 491.9475685034 114 268 114 36 36 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 0 130.0804 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.316530 0.000000 4.081046 4.905158 0.000000 3.748021 2.999225 2.889866 0.000000 2.405322 2.458308 2.462702 1.433348 0.000000 4.820121 4.404942 2.448168 1.418729 2.421226 0.000000 4.452229 2.853354 4.401693 1.512794 2.603092 2.535130 0.000000 2.725134 3.703105 1.360958 2.463428 1.424766 2.751763 3.883813 0.000000 4.917322 5.147146 1.368798 2.457852 2.771006 1.410313 3.836868 2.319469 0.000000 1.407323 1.256562 3.795572 2.548252 1.488270 3.808775 3.057991 2.516805 4.257230 0.000000 5.828923 5.126522 3.422643 2.179338 3.425277 1.095063 2.733877 3.845828 2.172253 4.716071 0.000000 4.396626 2.588788 4.927033 2.173942 2.928708 3.280878 1.103950 4.261909 4.496743 3.031642 3.518616 0.000000 5.519444 3.942758 4.868631 2.160207 3.496583 2.606358 1.103457 4.621932 4.015058 4.139114 2.337250 1.798893 0.000000 4.405540 2.600007 4.926341 2.173619 2.933151 3.276072 1.104152 4.264615 4.492904 3.041128 3.511102 1.755591 1.798446 0.000000 2.329078 3.971930 2.090666 3.453170 2.179863 3.844956 4.775882 1.093280 3.300238 2.715374 4.938743 5.040744 5.606037 5.045365 0.000000 5.966695 6.234322 2.092610 3.454172 3.866623 2.183946 4.717884 3.296695 1.095922 5.352037 2.512967 5.406136 4.701764 5.400623 4.174142 0.000000 0.994951 2.367239 5.074748 4.493752 3.257932 5.674689 4.953645 3.717068 5.875594 1.963282 6.638265 4.766567 6.052257 4.776650 3.289268 6.937154 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:7,6,9,8,4,5,10,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,10.1/rA:17OO1N2C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s4;s3s5;s3s6;s1s2s5;s6;s7;s7;s7;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;; 2.1508167 1.1945443 0.7716451 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= 2775 NPrTT= 14427 LenC2= 2676 LenP2D= 9848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.23D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.364920323409 -475.420237849863 -0.055317526454 -475.443118200471 -0.022880350608 -475.197294025808 0.245824174663 -475.536177406120 -0.338883380312 -475.552074002116 -0.015896595996 -475.553345410357 -0.001271408240 -475.553403490733 -0.000058080376 -475.553412229638 -0.000008738905 -475.553414030376 -0.000001800738 -475.553525143310 -0.000111112934 -475.553525126877 0.000000016433 -475.553525212941 -0.000000086064 -475.553525225622 -0.000000012681 -475.553525228128 -0.000000002505 -475.553525228205 -0.000000000077 -475.553525228229 -0.000000000024 -475.553525228236 -0.000000000007 -475.553525228 18 4.733416868969e+02 -2.094508726006e+03 6.536659453770e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507831. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22501474. 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= 6555 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= 5.20D-15 1.85D-09 XBig12= 2.51D+02 9.46D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 7.33D+01 1.84D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 4.27D-01 1.11D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 3.60D-04 2.63D-03. 38 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 7.45D-08 4.26D-05. 10 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 7.67D-12 3.57D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 8.05D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.852 1.803 99.214 -0.003 0.018 40.511 228.889 19.426 214.160 -0.005 0.062 60.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.800S Fri Jan 5 23:04:19 2018 -18.81801 -18.77590 -14.01088 -10.05049 -9.95617 -9.95279 -9.95130 -9.94591 -9.92848 -9.90317 -1.02484 -0.94358 -0.87902 -0.76803 -0.72048 -0.66111 -0.61758 -0.57775 -0.54279 -0.48564 -0.45767 -0.44617 -0.42152 -0.41506 -0.40447 -0.38029 -0.36445 -0.35766 -0.35340 -0.34809 -0.33371 -0.28471 -0.26218 -0.25612 -0.24473 -0.21224 -0.10489 -0.06922 -0.01707 0.03237 0.08111 0.08978 0.10107 0.12668 0.12996 0.14533 0.14673 0.15775 0.16730 0.17528 0.19422 0.22439 0.22913 0.25145 0.25801 0.26577 0.27153 0.28717 0.30710 0.31521 0.33918 0.34671 0.35415 0.35886 0.37606 0.37869 0.39763 0.40554 0.40640 0.42160 0.44588 0.46713 0.48448 0.53707 0.54467 0.59198 0.59960 0.61266 0.62957 0.64891 0.65949 0.68510 0.72152 0.77483 0.78296 0.80953 0.84384 0.88342 0.89853 0.91623 0.95106 0.96613 1.01305 1.07744 1.08282 1.09428 1.13942 1.16379 1.28577 1.30968 1.32117 1.45667 1.60015 1.72569 22.27049 22.47901 22.53318 22.59107 22.62509 22.64788 22.71481 31.50801 41.45572 41.53993 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.437096 -0.250568 0.001741 0.392731 0.113879 -0.329034 -0.759497 -0.406427 -0.317190 0.110227 0.238314 0.254131 0.212762 0.253809 0.290004 0.245852 0.386362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.050734 -0.250568 0.001741 0.392731 0.113879 -0.090719 -0.038794 -0.116423 -0.071338 0.110227 0.00000 -1.96110437e-03 6.51413597e-01 -4.71124367e-05 1.16852206e+02 1.80267221e+00 9.92135381e+01 -3.25044344e-03 1.75727775e-02 4.05108822e+01 -4.4698 0.0002 0.0006 0.0010 9.1691 13.0871 46.0460 129.2695 170.5961 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 45.9733 129.2622 170.5797 222.1347 223.1245 332.5191 375.0310 381.5086 480.0788 506.0858 538.4796 593.7969 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