Gaussian 09 GINC-KIMIK2064 CBGUSER 000192303 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15301.inp" -scrdir="/scratch/" chk=000192303.chk nprocshared=4 mem=3GB #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 000192303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 5 5 5 6 6 6 7 10 10 11 11 12 13 13 8 12 9 14 14 8 9 7 8 10 7 9 11 15 12 16 13 17 18 14 19 1.3863 1.4257 1.3533 1.4591 1.1954 1.3463 1.3735 1.3829 1.448 1.4512 1.411 1.4332 1.4442 1.0904 1.359 1.0749 1.3499 1.0942 1.0703 1.452 1.0932 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 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 A29 A30 A31 A32 A33 8 9 8 7 7 8 7 7 9 5 5 6 1 1 4 2 2 4 5 5 12 6 6 13 1 1 10 11 11 14 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 14 9 8 10 10 9 11 11 6 15 15 4 5 5 4 6 6 12 16 16 13 17 17 10 18 18 14 19 19 3 13 13 104.8235 120.7576 112.8663 117.8808 136.9317 105.1875 119.1552 123.1621 117.6827 117.904 121.4526 120.6434 122.342 110.516 127.142 112.7563 122.1921 125.0516 106.9297 124.7449 128.3254 120.6035 117.947 121.4495 112.5434 110.9805 136.4762 122.4069 122.7708 114.8223 111.2413 116.3572 132.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 12 12 8 8 14 14 9 9 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 16 16 6 6 17 17 11 11 19 19 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 13 8 8 12 12 9 9 14 14 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 5 10 18 4 6 3 13 1 5 2 6 6 15 6 15 1 4 1 4 12 16 12 16 5 15 5 15 2 4 2 4 13 17 13 17 1 18 1 18 14 19 14 19 2 3 2 3 179.9993 0.0017 -0.0006 179.9989 179.9977 -0.0015 179.9957 0.0034 -179.9984 -0.0013 -179.9979 0.0014 0.0016 179.9993 -179.9992 -0.0016 179.9972 -0.0002 -0.0022 -179.9996 -179.9975 0.0005 0.0018 179.9997 -0.0016 -179.9992 179.9984 0.0008 179.9992 0.0 -0.0008 180.0 -179.9988 0.0016 0.0012 -179.9984 -0.0008 180.0 -179.9987 0.0021 0.0008 179.9987 -179.9997 -0.0017 -0.003 -179.9933 179.9989 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4118 LenP2D= 14747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.20D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01251 0.01425 0.01609 0.01682 0.01751 0.01779 0.01858 0.01918 0.01935 0.02037 0.02045 0.02089 0.02147 0.02200 0.02319 0.02373 0.12058 0.16000 0.16001 0.16005 0.16212 0.20324 0.22514 0.23342 0.24110 0.24840 0.24895 0.25056 0.26437 0.29348 0.30022 0.34345 0.34451 0.34519 0.34794 0.36593 0.36778 0.37215 0.37287 0.38871 0.39559 0.40052 0.42735 0.45079 0.46997 0.48810 0.51036 0.52641 0.54477 0.58337 1.03289 RFO step: Lambda=-1.67338855D-05. 1 2 3 0.00121608 0.00000235 0.00000000 0.00000251 0.00000128 0.00000128 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.65498 2.68745 2.62677 2.78589 2.34586 2.52490 2.55469 2.66223 2.71444 2.74340 2.68683 2.72881 2.73437 2.06926 2.60614 2.05637 2.59878 2.07244 2.05364 2.76419 2.06514 1.83996 2.13146 1.99192 2.03147 2.39436 1.85735 2.07238 2.15447 2.05633 2.06039 2.12952 2.09328 2.13083 1.91511 2.23725 2.00137 2.10885 2.17297 1.85810 2.22903 2.19605 2.12278 2.07026 2.09014 1.95425 1.99821 2.33072 2.13321 2.13101 2.01897 2.03391 2.01375 2.23552 -3.14158 0.00001 -0.00001 3.14159 -3.14150 0.00006 -3.14118 -0.00023 -3.14159 0.00001 3.14155 0.00000 -0.00001 3.14158 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14158 3.14159 0.00000 0.00000 -3.14159 0.00002 -3.14157 3.14155 -0.00004 -3.14156 -0.00001 0.00008 -3.14155 -3.14158 -0.00005 -0.00005 3.14149 0.00000 -3.14159 -3.14159 0.00000 -0.00014 3.14148 3.14151 -0.00005 0.00027 3.14113 -3.14135 -0.00048 0.00005 -0.00071 0.00094 -0.00194 -0.00042 0.00014 0.00035 -0.00030 0.00029 -0.00001 -0.00042 -0.00039 0.00053 0.00002 -0.00015 -0.00013 -0.00027 -0.00009 -0.00016 0.00023 -0.00005 -0.00015 0.00028 -0.00014 0.00005 0.00011 -0.00016 -0.00002 0.00015 -0.00013 0.00019 -0.00020 0.00001 0.00021 0.00002 -0.00023 0.00000 -0.00015 0.00015 -0.00015 0.00004 0.00012 -0.00023 -0.00012 0.00034 0.00045 -0.00023 -0.00022 0.00017 0.00015 -0.00033 0.00087 0.00005 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00112 -0.00110 0.00143 -0.00224 0.00075 -0.00014 -0.00123 0.00055 -0.00068 -0.00041 -0.00007 0.00026 -0.00035 -0.00011 0.00035 -0.00017 -0.00007 -0.00002 -0.00008 -0.00028 -0.00010 0.00001 -0.00087 0.00068 -0.00053 0.00028 0.00026 -0.00035 0.00007 0.00028 0.00042 -0.00016 -0.00026 0.00029 -0.00029 0.00000 0.00035 -0.00014 -0.00021 -0.00005 0.00144 -0.00139 -0.00026 0.00063 -0.00037 0.00007 0.00138 -0.00145 -0.00044 -0.00009 0.00053 -0.00073 0.00143 -0.00070 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00007 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00008 0.00019 -0.00196 0.00199 -0.00561 -0.00002 -0.00009 0.00017 -0.00049 0.00113 -0.00029 -0.00115 -0.00073 0.00142 0.00015 -0.00009 -0.00018 -0.00042 -0.00020 -0.00033 0.00081 -0.00013 -0.00140 0.00088 -0.00046 0.00016 0.00017 -0.00033 -0.00041 0.00048 -0.00007 0.00039 -0.00077 0.00038 0.00006 0.00057 -0.00063 -0.00046 -0.00049 0.00094 -0.00113 0.00048 0.00065 -0.00109 -0.00079 0.00188 0.00229 -0.00096 -0.00133 0.00057 0.00107 -0.00165 0.00372 0.00018 -0.00391 -0.00004 -0.00003 0.00002 0.00002 -0.00039 -0.00025 -0.00168 0.00093 -0.00003 -0.00004 0.00017 0.00001 0.00005 0.00006 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00007 -0.00008 0.00016 0.00015 -0.00012 0.00004 -0.00034 -0.00017 -0.00004 0.00019 0.00018 0.00041 -0.00001 -0.00001 0.00000 0.00000 0.00056 0.00046 0.00033 0.00022 -0.00108 0.00188 -0.00099 0.00198 0.00131 -0.00306 0.00341 -0.00784 0.00073 -0.00023 -0.00106 0.00006 0.00045 -0.00069 -0.00122 -0.00047 0.00107 0.00004 0.00026 -0.00035 -0.00048 -0.00022 -0.00042 0.00053 -0.00023 -0.00139 0.00001 0.00022 -0.00037 0.00044 -0.00008 -0.00076 0.00055 0.00021 0.00081 -0.00093 0.00012 0.00035 0.00028 -0.00063 -0.00010 -0.00063 0.00073 -0.00118 0.00192 -0.00074 -0.00135 -0.00016 0.00151 0.00236 0.00042 -0.00278 0.00013 0.00099 -0.00112 0.00299 0.00162 -0.00461 -0.00004 -0.00002 0.00002 0.00002 -0.00038 -0.00024 -0.00161 0.00089 -0.00003 -0.00004 0.00016 0.00001 0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00007 -0.00008 0.00015 0.00014 -0.00012 0.00004 -0.00032 -0.00017 -0.00004 0.00018 0.00018 0.00040 0.00000 -0.00001 0.00000 0.00000 0.00054 0.00044 0.00032 0.00022 -0.00104 0.00180 -0.00095 0.00189 2.65629 2.68439 2.63018 2.77805 2.34660 2.52468 2.55363 2.66230 2.71490 2.74271 2.68561 2.72834 2.73544 2.06930 2.60641 2.05601 2.59830 2.07221 2.05323 2.76472 2.06491 1.83857 2.13147 1.99214 2.03110 2.39481 1.85728 2.07162 2.15502 2.05654 2.06120 2.12859 2.09340 2.13118 1.91539 2.23661 2.00127 2.10821 2.17370 1.85692 2.23095 2.19531 2.12144 2.07010 2.09165 1.95661 1.99863 2.32794 2.13334 2.13199 2.01785 2.03690 2.01537 2.23091 3.14157 -0.00002 0.00001 -3.14158 3.14131 -0.00018 3.14039 0.00066 3.14157 -0.00003 -3.14147 0.00001 0.00003 -3.14155 -3.14158 0.00002 3.14159 0.00001 0.00002 -3.14157 -3.14158 0.00001 -0.00001 3.14158 -0.00005 3.14153 -3.14148 0.00010 3.14151 0.00003 -0.00024 3.14147 3.14156 0.00013 0.00013 -3.14130 0.00000 3.14159 -3.14159 0.00000 0.00040 -3.14127 -3.14136 0.00016 -0.00078 -3.14026 3.14089 0.00141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001943 0.000300 0.005961 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648869e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 5 5 5 6 6 6 7 10 10 11 11 12 13 13 8 12 9 14 14 8 9 7 8 10 7 9 11 15 12 16 13 17 18 14 19 1.405 1.4221 1.39 1.4742 1.2414 1.3361 1.3519 1.4088 1.4364 1.4517 1.4218 1.444 1.447 1.095 1.3791 1.0882 1.3752 1.0967 1.0867 1.4627 1.0928 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0019|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 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 A29 A30 A31 A32 A33 8 9 8 7 7 8 7 7 9 5 5 6 1 1 4 2 2 4 5 5 12 6 6 13 1 1 10 11 11 14 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 14 9 8 10 10 9 11 11 6 15 15 4 5 5 4 6 6 12 16 16 13 17 17 10 18 18 14 19 19 3 13 13 105.422 122.1234 114.1285 116.3947 137.1869 106.4185 118.7388 123.4422 117.8191 118.0514 122.0125 119.9361 122.0875 109.7277 128.1847 114.6702 120.828 124.5019 106.4615 127.7141 125.8244 121.6264 118.6171 119.7564 111.9702 114.4892 133.5406 122.2239 122.0977 115.6784 116.5347 115.3793 128.086 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0009 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 12 8 8 14 14 9 9 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 16 16 6 6 17 17 11 11 19 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 13 13 13 8 8 12 12 9 9 14 14 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 5 10 18 4 6 3 13 1 5 2 6 6 15 6 15 1 4 1 4 12 16 12 16 5 15 5 15 2 4 2 4 13 17 13 17 1 18 1 18 14 19 14 19 2 3 2 180.0006 0.0004 -0.0004 -180.0003 180.0056 0.0035 180.0235 -0.013 180.0003 0.0005 -180.0024 -0.0002 -0.0007 -180.0008 -180.0002 -0.0003 180.0001 -0.0001 -0.0003 -180.0005 -180.0004 -0.0003 0.0 180.0002 0.001 180.0011 -180.0022 -0.0021 180.0018 -0.0006 0.0048 180.0024 180.0005 -0.0028 -0.0027 -180.0059 0.0002 180.0001 -180.0 0.0 -0.0078 -180.0063 -180.0045 -0.003 0.0152 -180.0263 180.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.661070 0.000000 6.855103 2.195867 0.000000 2.394011 2.270660 4.462014 0.000000 2.329246 4.109050 6.145493 2.502669 0.000000 4.097794 2.439664 4.044997 2.490297 2.393711 0.000000 3.607403 3.704981 5.451603 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0.01027 0.01366 -0.03717 0.00888 0.00943 -0.03498 -0.02537 -0.00720 -0.04208 0.05588 -0.00001 -0.06621 0.00001 -0.04872 0.03272 0.00498 0.15090 0.00002 0.02086 0.00000 -0.10632 -0.00001 -0.00001 -0.01666 0.02629 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.06700 0.41615 0.58488 -0.00005 -0.08557 -0.46735 0.27553 -0.13088 0.03106 -0.88181 -0.03726 -0.35557 0.20498 -0.47119 -0.00006 0.29890 0.17470 -0.31496 -0.00002 -0.41917 0.00021 0.53048 -0.90481 0.00012 -1.17459 0.09448 -0.29104 0.00285 -0.32160 0.36092 0.00007 1.23064 0.89945 -1.68559 -0.02336 0.00034 0.00005 0.81552 -0.33528 0.00022 -2.38598 0.00105 0.86326 0.81168 -0.66383 -0.15737 0.43804 -2.07724 1.26451 -0.35748 -0.19584 -0.00009 -0.57872 0.62155 0.00026 -0.31815 -1.51322 -0.00031 -0.59463 0.00007 -0.11823 -0.46701 0.36133 -0.73078 -0.73953 -1.29834 1.16685 -0.65800 0.58921 0.09740 0.63163 1.03134 0.57281 0.12001 -3.06683 0.07784 -0.99919 2.10831 -2.84074 -0.72322 0.00507 0.19944 0.00195 -0.05487 -0.03665 -0.04470 -0.04882 -0.08545 0.04753 0.05065 0.01471 -0.06461 -0.06394 -0.03988 0.00974 0.00504 -0.02573 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13242 0.85918 0.96229 0.89592 0.99593 1.18797 1.23160 0.14795 0.33075 0.44769 1.13240 0.85916 0.96028 0.88771 1.00120 1.21302 1.21768 0.10263 0.36835 0.44328 1.13246 0.85917 0.97955 0.82759 1.17659 1.21774 1.01257 0.27245 0.31646 0.34544 1.15974 0.83028 0.88597 0.77864 0.91117 1.14393 0.87391 -0.17611 0.24331 0.27538 1.17427 0.81403 0.75459 0.40272 0.92817 0.89882 0.81968 -0.14082 -0.16299 0.23402 1.17423 0.81405 0.75176 0.38964 0.93116 0.89327 0.82944 -0.17750 -0.18633 0.23635 1.17433 0.81393 0.74934 0.59376 0.92369 0.95619 0.75240 0.06943 0.18100 0.22083 1.17435 0.81401 0.77546 0.33489 0.82456 0.88942 0.82842 -0.03184 0.24338 0.19425 1.17435 0.81395 0.77397 0.31561 0.81650 0.90925 0.81638 -0.02205 0.25146 0.18783 1.17428 0.81416 0.74856 0.52481 0.89719 0.94808 0.81555 0.06953 0.13654 0.25161 1.17441 0.81397 0.76165 0.52429 0.93238 0.95856 0.72203 -0.00667 0.14175 0.21765 1.17450 0.81406 0.78100 0.46353 0.87514 0.83576 0.82830 0.09588 0.05849 0.22638 1.17430 0.81414 0.75209 0.52871 0.96734 0.88668 0.79827 0.10697 0.04577 0.24080 1.17455 0.81390 0.80459 0.23597 0.79521 0.91750 0.77459 0.07043 0.15567 0.15768 0.51459 0.21596 0.51407 0.20963 0.51361 0.23840 0.51628 0.20577 0.50786 0.23408 -4.0021 -7.3131 0.0002 8.3365 -75.7555 -79.8571 -80.2176 -8.0398 0.0006 -0.0003 2.8545 -1.2471 -1.6075 -8.0398 0.0006 -0.0003 -114.8398 -34.4796 -0.0060 -4.3266 -45.7969 -0.0034 7.2431 8.7870 -0.0004 -0.0016 -2781.4647 -632.4607 -81.0856 -175.1308 -0.0386 2.4790 0.0080 -0.0546 0.0115 -596.4624 -517.3939 -131.8647 -0.0048 -0.0180 4.0962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.705434 0.000000 7.017822 2.312902 0.000000 2.398644 2.308342 4.619687 0.000000 2.323712 4.168372 6.303488 2.494286 0.000000 4.113530 2.464676 4.150944 2.474735 2.426962 0.000000 3.621513 3.744408 5.570615 2.896440 1.408794 1.421808 0.000000 1.404955 3.507810 5.803910 1.336121 1.436422 2.716169 2.418102 0.000000 3.580490 1.390024 3.591057 1.351881 2.778717 1.444024 2.465988 2.256005 0.000000 2.322060 5.553851 7.736586 3.620870 1.451747 3.859852 2.663250 2.312944 4.174810 0.000000 5.558427 2.832939 3.654281 3.748855 3.782899 1.446967 2.526420 4.157851 2.475709 5.162866 0.000000 1.422139 5.756997 8.049196 3.532607 2.268084 4.592651 3.670129 2.249232 4.477182 1.379112 6.006101 0.000000 6.340104 2.482239 2.433270 4.192981 4.889784 2.464111 3.777505 4.948680 2.843981 6.323273 1.375215 7.007490 0.000000 6.054053 1.474232 1.241378 3.692346 5.126279 2.913958 4.335229 4.761605 2.506960 6.571358 2.485181 6.980889 1.462746 0.000000 4.516384 4.642150 6.229945 3.991200 2.195281 2.185054 1.095007 3.436924 3.463489 3.054778 2.777724 4.288752 4.145769 4.991532 0.000000 3.367183 6.453202 8.552886 4.652454 2.285709 4.509277 3.152347 3.373326 5.063216 1.088183 5.666246 2.200648 6.927580 7.351243 3.170338 0.000000 6.198719 3.929518 4.565594 4.653723 4.159347 2.194655 2.764846 4.837396 3.466829 5.399778 1.096687 6.427377 2.142662 3.475813 2.564571 5.702577 0.000000 2.117728 6.734321 9.041417 4.457378 3.346571 5.677445 4.740510 3.246048 5.499416 2.268882 7.092816 1.086742 8.083228 8.006277 5.297463 2.766268 7.502891 0.000000 7.424235 3.458792 2.702037 5.283616 5.887336 3.467811 4.685857 6.028377 3.935987 7.298646 2.163938 8.050569 1.092826 2.172381 4.880606 7.830037 2.500343 9.131560 0.000000 2.1833428 0.4264459 0.3567636 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4108 LenP2D= 14677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.38D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -663.413526089297 -663.277783940002 0.135742149295 -663.551319449631 -0.273535509628 -663.576296994316 -0.024977544685 -663.619095655942 -0.042798661626 -663.632593351740 -0.013497695798 -663.634094694755 -0.001501343016 -663.634147700320 -0.000053005564 -663.634168863550 -0.000021163230 -663.634170618380 -0.000001754830 -663.634207865741 -0.000037247361 -663.634207724995 0.000000140745 -663.634208021135 -0.000000296140 -663.634208026073 -0.000000004938 -663.634208056370 -0.000000030297 -663.634208057203 -0.000000000834 -663.634208057228 -0.000000000025 -663.634208057242 -0.000000000014 -663.634208057 18 6.612750480022e+02 -3.165623554996e+03 1.032738630618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57455768e+00 -2.87718322e+00 8.73948761e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.002842754 -0.000972168 0.000002332 0.000496547 -0.001153779 0.000003464 0.074419144 0.031408539 0.000005343 -0.004011719 -0.012731668 0.000001423 -0.017704691 0.020125502 0.000000205 0.003912325 -0.002302805 -0.000000900 0.005766196 -0.009133068 0.000003932 0.020833471 -0.004500281 -0.000004765 -0.031080616 0.010275280 0.000001087 0.011411671 -0.011078772 -0.000002048 -0.020349073 -0.008982522 -0.000001604 -0.002107501 0.016476756 -0.000000010 0.027231922 0.002696759 0.000008763 -0.046451740 -0.017734485 -0.000015378 0.001059806 -0.003301944 -0.000000847 -0.008332475 -0.006365309 0.000000580 0.001459776 -0.001368247 0.000000024 -0.013425946 -0.000809424 -0.000000547 -0.000284341 -0.000548364 -0.000001054 0.074419144 0.015473345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.644328998407 -663.644407425223 -0.000078426816 -663.644332657338 0.000074767884 -663.644474319217 -0.000141661878 -663.644479324637 -0.000005005420 -663.644479601341 -0.000000276704 -663.644479660736 -0.000000059395 -663.644479665594 -0.000000004858 -663.644479665760 -0.000000000166 -663.644479665836 -0.000000000076 -663.644479665828 0.000000000008 -663.644479666 11 6.607096848472e+02 -3.149765920871e+03 1.025143674404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852944 -18.832163 -18.772901 -14.036540 -10.046392 -10.032358 -10.021038 -9.989802 -9.963584 -9.963217 -9.961585 -9.956866 -9.948952 -9.942878 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53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85919 0.96231 0.89792 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0.04106 0.24366 1.17464 0.81395 0.80258 0.26571 0.78650 0.89664 0.75923 0.05552 0.15537 0.16692 0.51230 0.22027 0.50846 0.22094 0.51258 0.24233 0.50861 0.21873 0.50779 0.23303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C H H H H H -0.197807 -0.206114 -0.177020 0.103350 0.276367 0.344030 -0.432068 -0.047932 -0.037482 -0.375760 -0.244330 -0.139785 -0.303348 0.122939 0.267429 0.270601 0.245098 0.272657 0.259174 0.00000 -1.76640610e+00 -2.86838672e+00 -1.32920710e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4898 -7.2907 -0.0003 8.5623 -76.9708 -79.8598 -80.6093 -8.2736 -0.0015 -0.0015 2.1758 -0.7131 -1.4627 -8.2736 -0.0015 -0.0015 -134.0575 -34.5159 -0.0036 -4.3274 -48.8203 -0.0104 6.3825 8.7538 0.0006 -0.0056 -2894.5015 -629.9952 -81.8816 -187.2405 -0.0689 -2.4864 0.0007 -0.0513 0.0073 -612.5976 -536.2909 -131.9054 -0.0195 -0.0153 2.4681 0 -663.6444797 7.122E-9 6.393E-4 1.6176604,-0.5302012,-1.0874592,-6.151221,-0.0011,-0.0010781 C01 [X(C10H5N1O3)] -1.7664061 -2.8683867 -0.0001329 @ -0.000767308 -0.000268656 0.000000996 0.002398218 -0.001006287 -0.000014325 0.000073805 -0.000865739 -0.000032429 -0.000032591 0.000262227 -0.000000599 0.000262746 -0.000661704 0.000000304 -0.000718444 0.000309550 -0.000000321 0.000278398 0.000617670 -0.000000132 -0.000245407 0.000337921 0.000001198 -0.000789475 -0.000988700 -0.000010150 -0.000485643 -0.000062565 0.000000179 0.001051773 -0.000388342 0.000001243 0.000954108 0.000338784 -0.000000439 -0.000262493 -0.000390095 -0.000025870 -0.001718462 0.002411469 0.000080708 -0.000103429 -0.000008729 -0.000000273 0.000101522 0.000091653 -0.000000031 -0.000220130 0.000096954 0.000003040 0.000152274 -0.000052941 -0.000000196 0.000070539 0.000227528 -0.000002903 182.11189999999993 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000192303 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H5NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15654.inp" -scrdir="/scratch/" chk=000192303-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002406 0.000639 0.012889 0.003016 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.403100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2681252633 150 356 150 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.705433 0.000000 7.017822 2.312902 0.000000 2.398644 2.308341 4.619686 0.000000 2.323711 4.168372 6.303487 2.494286 0.000000 4.113529 2.464676 4.150944 2.474735 2.426962 0.000000 3.621513 3.744408 5.570614 2.896440 1.408794 1.421808 0.000000 1.404955 3.507809 5.803909 1.336120 1.436422 2.716169 2.418102 0.000000 3.580490 1.390024 3.591056 1.351881 2.778718 1.444024 2.465988 2.256005 0.000000 2.322060 5.553850 7.736585 3.620870 1.451747 3.859851 2.663249 2.312945 4.174809 0.000000 5.558427 2.832939 3.654281 3.748855 3.782899 1.446967 2.526420 4.157851 2.475708 5.162865 0.000000 1.422139 5.756996 8.049195 3.532607 2.268084 4.592651 3.670128 2.249232 4.477182 1.379112 6.006100 0.000000 6.340104 2.482239 2.433270 4.192981 4.889783 2.464111 3.777505 4.948680 2.843980 6.323272 1.375215 7.007489 0.000000 6.054053 1.474233 1.241377 3.692346 5.126279 2.913959 4.335230 4.761605 2.506960 6.571358 2.485181 6.980889 1.462747 0.000000 4.516384 4.642150 6.229945 3.991200 2.195281 2.185054 1.095007 3.436925 3.463490 3.054778 2.777724 4.288752 4.145770 4.991533 0.000000 3.367183 6.453202 8.552886 4.652454 2.285709 4.509277 3.152347 3.373327 5.063216 1.088183 5.666245 2.200648 6.927580 7.351244 3.170338 0.000000 6.198719 3.929518 4.565593 4.653723 4.159347 2.194655 2.764846 4.837396 3.466829 5.399777 1.096686 6.427377 2.142661 3.475813 2.564572 5.702577 0.000000 2.117728 6.734320 9.041417 4.457378 3.346571 5.677445 4.740510 3.246048 5.499416 2.268882 7.092816 1.086742 8.083227 8.006277 5.297463 2.766268 7.502891 0.000000 7.424234 3.458792 2.702037 5.283615 5.887336 3.467811 4.685857 6.028377 3.935986 7.298645 2.163938 8.050568 1.092826 2.172381 4.880606 7.830037 2.500342 9.131559 0.000000 C10H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:11,13,10,12,7,6,5,14,8,9,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19OOO1N2C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s5s6;s1s4s5;s2s4s6;s5;s6;s1s10;s11;s2s3s13;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.1833427 0.4264459 0.3567636 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= 4465 NPrTT= 23745 LenC2= 4108 LenP2D= 14677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 8.38D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -663.426851894908 -663.214483690188 0.212368204720 -663.508127990022 -0.293644299834 -663.625866090855 -0.117738100832 -663.632588326511 -0.006722235656 -663.643437689518 -0.010849363007 -663.644400428684 -0.000962739166 -663.644431449258 -0.000031020573 -663.644442516139 -0.000011066881 -663.644444237169 -0.000001721030 -663.644479196979 -0.000034959811 -663.644478751736 0.000000445243 -663.644479413509 -0.000000661773 -663.644479405910 0.000000007599 -663.644479433158 -0.000000027248 -663.644479435679 -0.000000002521 -663.644479435750 -0.000000000071 -663.644479435766 -0.000000000017 -663.644479435771 -0.000000000005 -663.644479436 19 6.607096861570e+02 -3.149766005909e+03 1.025143715053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.16D-15 1.67D-09 XBig12= 8.86D+02 1.88D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.16D-15 1.67D-09 XBig12= 2.37D+02 3.01D+00. 57 vectors produced by pass 2 Test12= 8.16D-15 1.67D-09 XBig12= 1.92D+00 1.97D-01. 57 vectors produced by pass 3 Test12= 8.16D-15 1.67D-09 XBig12= 3.28D-03 5.33D-03. 54 vectors produced by pass 4 Test12= 8.16D-15 1.67D-09 XBig12= 1.18D-06 1.19D-04. 16 vectors produced by pass 5 Test12= 8.16D-15 1.67D-09 XBig12= 7.96D-11 9.35D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.67D-09 XBig12= 2.05D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.506 1.215 113.074 -0.008 0.001 46.678 534.209 11.869 272.186 -0.025 0.000 68.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673.700S 2017-10-19T04:43:19.000+02:00 -18.85294 -18.83216 -18.77290 -14.03654 -10.04639 -10.03236 -10.02104 -9.98980 -9.96358 -9.96322 -9.96158 -9.95687 -9.94895 -9.94288 -1.04668 -1.02786 -0.96646 -0.90454 -0.80405 -0.77514 -0.72847 -0.71446 -0.63809 -0.62263 -0.60292 -0.56865 -0.53338 -0.51673 -0.49393 -0.45836 -0.45433 -0.44677 -0.42555 -0.41899 -0.41217 -0.40185 -0.38487 -0.37453 -0.36672 -0.34944 -0.33737 -0.32498 -0.30127 -0.29651 -0.25322 -0.24442 -0.24424 -0.22675 -0.12381 -0.08945 -0.05877 -0.03047 0.02273 0.04113 0.05141 0.06728 0.08438 0.08763 0.10109 0.10617 0.11461 0.12715 0.14195 0.16008 0.17201 0.19802 0.20802 0.21515 0.21928 0.23610 0.24063 0.24853 0.26360 0.27903 0.28341 0.28491 0.28941 0.30204 0.30981 0.32060 0.32370 0.33137 0.34112 0.34898 0.35090 0.36427 0.36785 0.37332 0.38198 0.40149 0.40667 0.42962 0.43960 0.45210 0.46363 0.46774 0.48631 0.51729 0.53332 0.56613 0.58741 0.59406 0.62252 0.62895 0.64614 0.66816 0.68928 0.72341 0.72999 0.74267 0.74598 0.78724 0.80503 0.81444 0.84570 0.85902 0.88449 0.89319 0.93652 0.95152 0.95342 0.97636 0.99989 1.03175 1.05386 1.07375 1.12970 1.15231 1.22826 1.28452 1.33480 1.35379 1.42598 1.66895 1.72063 1.77069 22.22859 22.39343 22.42466 22.45787 22.51266 22.55527 22.57915 22.64917 22.68690 22.72307 31.52265 41.48367 41.51928 41.53927 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N C C C C C C C C C C H H H H H -0.197808 -0.206116 -0.177018 0.103349 0.276370 0.344025 -0.432072 -0.047927 -0.037469 -0.375765 -0.244333 -0.139786 -0.303348 0.122939 0.267428 0.270604 0.245099 0.272657 0.259174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.197808 -0.206116 -0.177018 0.103349 0.276370 0.344025 -0.164644 -0.047927 -0.037469 -0.105161 0.000765 0.132871 -0.044174 0.122939 0.00000 1.77796438e+00 2.86123591e+00 -1.33188905e-04 2.35506365e+02 1.21467663e+00 1.13074187e+02 -7.86156458e-03 1.17585553e-03 4.66776240e+01 -0.0003 0.0003 0.0007 5.8255 6.6932 8.8120 79.4547 116.4593 182.0353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.4480 116.4569 182.0321 232.0822 268.3067 352.9338 362.6286 393.8047 406.3174 452.4363 480.3578 528.6909 576.9563 586.1598 654.2947 685.6301 701.6220 713.6323 753.0339 758.0759 785.0700 807.0169 830.7691 853.1949 865.9352 894.4576 915.0909 984.7782 986.3887 1029.2004 1076.4201 1117.8529 1156.1670 1199.9576 1230.3853 1283.0677 1288.5408 1369.7031 1376.6180 1404.0171 1456.4211 1508.1588 1534.2082 1612.9482 1616.2348 1695.0930 3133.3732 3151.7065 3188.8381 3223.0900 3267.3169 8.8269 5.2047 8.1596 7.9435 5.4725 7.9484 8.3889 8.8861 3.5421 3.8612 6.5868 6.6834 4.0596 9.5317 4.2845 8.8332 8.1388 3.6699 1.8364 6.5361 3.5884 7.7455 1.5462 6.9181 1.3375 7.3178 1.5110 3.4653 1.3193 3.5979 3.1931 1.4469 2.1803 1.5296 1.8967 1.7951 5.1484 2.4546 3.1158 8.5255 4.7304 6.3978 7.9886 7.6080 7.7363 11.0913 1.0909 1.0936 1.0956 1.0938 1.1068 0.0328 0.0416 0.1593 0.2521 0.2321 0.5833 0.6499 0.8119 0.3445 0.4657 0.8955 1.1006 0.7962 1.9295 1.0807 2.4465 2.3606 1.1012 0.6135 2.2131 1.3031 2.9721 0.6287 2.9671 0.5909 3.4494 0.7455 1.9800 0.7563 2.2454 2.1799 1.0652 1.7172 1.2976 1.6918 1.7411 5.0363 2.7132 3.4789 9.9018 5.9119 8.5738 11.0787 11.6618 11.9067 18.7768 6.3105 6.4005 6.5639 6.6949 6.9612 0.0202 2.5477 1.3363 0.2283 0.0238 1.6485 1.3699 10.9196 0.7371 0.0489 0.6613 16.9398 4.6981 3.3637 0.1417 53.5175 3.3277 6.5729 89.3492 4.3431 0.0027 3.0321 24.1021 15.4795 0.1231 60.4229 49.1409 36.7932 0.6042 83.1576 94.0052 102.2507 7.2165 2.3721 21.0752 3.4527 36.8095 81.0817 13.6538 31.5134 17.4238 42.1625 25.5935 19.6501 128.2106 549.7164 9.9886 4.2463 1.6066 3.9321 0.5242 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.20 0.00 0.00 0.47 0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 0.00 0.29 0.00 0.00 -0.16 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.48 0.00 0.00 -0.21 0.00 0.00 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