Gaussian 09 GINC-KIMIK2033 CBGUSER 000154021 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.07119999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6450.inp" -scrdir="/scratch/" chk=000154021.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 000154021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 7 7 7 8 8 8 8 9 9 10 10 10 11 21 11 12 6 6 9 12 12 19 20 9 10 13 14 15 16 11 17 18 1.3591 0.981 1.223 1.2345 1.2359 1.5002 1.4375 1.4089 1.3822 1.0134 1.0149 1.528 1.531 1.0977 1.0981 1.0961 1.0972 1.5129 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 4 12 12 19 9 9 9 10 10 13 5 5 5 8 8 15 8 8 8 11 11 17 1 1 2 3 3 5 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 9 12 12 5 19 20 20 10 13 14 13 14 14 8 15 16 15 16 16 11 17 18 17 18 18 2 10 10 5 7 7 111.8572 119.2668 118.5864 122.1468 112.933 123.8252 120.2694 115.9054 114.0867 109.4815 109.1771 109.0668 109.0842 105.5989 112.8373 110.4365 108.1505 110.9246 108.3511 105.8346 113.2548 109.5616 109.2036 107.7939 108.0964 108.8333 122.9937 111.4305 125.566 122.8815 120.4724 116.6461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 12 6 6 6 12 12 12 6 6 9 9 19 19 20 20 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 8 8 17 17 18 18 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 10 4 4 8 15 16 8 15 16 3 7 3 7 3 5 3 5 5 15 16 5 15 16 5 15 16 11 17 18 11 17 18 11 17 18 1 2 1 2 1 2 -0.4065 -179.3236 0.001 179.9967 -89.9979 34.7849 150.1631 90.0066 -145.2106 -29.8324 179.9967 -0.0184 -0.0077 179.9772 -179.9844 0.0303 -0.0112 -179.9965 -178.2503 57.2335 -58.527 59.2224 -65.2938 178.9458 -55.9296 179.5542 63.7938 178.2031 57.8262 -61.2872 -59.0431 -179.4201 61.4665 55.8315 -64.5454 176.3412 175.5303 -3.3532 -63.0934 118.0232 54.3943 -124.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3721 LenP2D= 12908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00385 0.00425 0.00990 0.01156 0.01569 0.01921 0.01927 0.02223 0.03438 0.03658 0.03795 0.04010 0.04407 0.04512 0.04861 0.05181 0.05284 0.07931 0.09424 0.09536 0.11905 0.12783 0.13134 0.14191 0.14831 0.15960 0.17654 0.21270 0.21826 0.22590 0.23695 0.24613 0.25037 0.25569 0.27223 0.28475 0.29467 0.29803 0.31426 0.33887 0.33923 0.33956 0.34137 0.34194 0.34593 0.38612 0.40327 0.44361 0.45275 0.46748 0.48391 0.50960 0.51795 0.80655 0.85909 0.90919 RFO step: Lambda=-6.52671401D-07. 1 2 3 0.00141439 0.00000159 0.00000000 0.00000119 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.65279 1.88170 2.36049 2.37908 2.41542 2.64398 2.79348 2.74972 2.59182 1.92899 1.92171 2.92120 2.90982 2.08692 2.08683 2.08901 2.08327 2.86685 2.09361 2.09253 1.90725 2.14666 2.03432 2.10205 2.00390 2.09748 2.06072 2.12498 1.92367 1.92132 1.91290 1.91671 1.91563 1.87296 1.95784 1.86328 1.86484 1.92814 1.92929 1.91831 1.96219 1.94045 1.94609 1.87927 1.88246 1.84813 2.13109 1.93162 2.22047 2.09265 2.19979 1.99074 -0.00359 3.13531 -0.00042 -3.12327 -1.52874 0.58566 2.63760 1.59341 -2.57538 -0.52343 -3.13794 0.00116 0.02188 -3.12221 3.13932 0.00041 -0.00439 3.13988 3.13849 1.06185 -1.06531 1.02158 -1.05506 3.10097 -1.03459 -3.11123 1.04479 3.12680 1.01834 -1.03975 -1.03673 3.13799 1.07991 1.01833 -1.09013 3.13497 3.10696 -0.03749 -1.03296 2.10577 0.95433 -2.19013 0.00004 0.00003 0.00022 0.00032 -0.00019 -0.00004 -0.00001 -0.00006 -0.00003 0.00008 -0.00006 0.00006 -0.00005 -0.00008 -0.00006 -0.00001 -0.00005 -0.00006 -0.00002 0.00001 -0.00006 0.00001 -0.00005 0.00005 -0.00006 -0.00002 -0.00007 0.00010 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00009 -0.00002 -0.00005 -0.00004 -0.00001 0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00008 -0.00004 -0.00016 0.00015 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00006 0.00006 -0.00006 0.00006 0.00007 -0.00006 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 0.00017 0.00001 0.00001 0.00017 -0.00008 0.00013 -0.00002 -0.00029 0.00000 0.00000 -0.00002 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00013 0.00001 -0.00001 -0.00019 0.00002 -0.00002 0.00001 0.00036 -0.00004 -0.00016 0.00020 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00008 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 0.00013 0.00008 -0.00005 0.00004 -0.00006 0.00002 -0.00004 -0.00011 0.00006 0.00006 0.00000 -0.00014 0.00014 -0.00012 -0.00006 0.00010 0.00014 -0.00051 -0.00059 -0.00045 -0.00056 -0.00064 -0.00050 -0.00077 0.00067 -0.00072 0.00072 0.00086 -0.00068 0.00065 -0.00090 0.00008 0.00014 0.00004 0.00012 0.00019 0.00008 0.00005 0.00011 0.00001 -0.00011 -0.00005 0.00000 -0.00018 -0.00013 -0.00007 -0.00009 -0.00004 0.00002 -0.00073 -0.00067 -0.00078 -0.00072 -0.00085 -0.00078 -0.00025 0.00008 0.00029 0.00000 0.00002 -0.00035 0.00005 0.00061 -0.00011 0.00010 -0.00004 0.00011 -0.00003 -0.00008 0.00001 0.00015 0.00001 0.00023 -0.00001 0.00008 0.00012 -0.00002 -0.00024 0.00026 -0.00091 -0.00011 -0.00005 0.00016 -0.00010 0.00007 0.00012 -0.00009 -0.00003 0.00003 0.00029 -0.00008 -0.00018 -0.00009 0.00015 -0.00009 -0.00007 0.00041 -0.00002 0.00002 -0.00032 -0.00003 0.00011 0.00009 -0.00020 -0.00048 0.00077 -0.00029 0.00029 0.00041 -0.00026 -0.00040 0.00248 0.00248 0.00224 0.00262 0.00262 0.00238 -0.00067 0.00096 -0.00080 0.00082 0.00100 -0.00074 0.00072 -0.00102 -0.00060 -0.00062 -0.00054 -0.00047 -0.00049 -0.00041 -0.00062 -0.00065 -0.00057 0.00027 0.00000 -0.00021 0.00023 -0.00003 -0.00024 0.00020 -0.00006 -0.00028 0.00314 0.00326 0.00362 0.00374 0.00343 0.00356 -0.00009 0.00009 0.00030 0.00017 -0.00006 -0.00023 0.00004 0.00032 -0.00011 0.00011 -0.00006 0.00015 -0.00006 -0.00011 -0.00004 0.00011 -0.00003 0.00010 -0.00001 0.00007 -0.00008 0.00000 -0.00026 0.00027 -0.00055 -0.00015 -0.00021 0.00036 -0.00013 0.00002 0.00013 -0.00008 -0.00005 0.00011 0.00030 -0.00010 -0.00020 -0.00015 0.00010 0.00005 0.00001 0.00036 0.00002 -0.00004 -0.00030 -0.00007 0.00000 0.00015 -0.00015 -0.00048 0.00063 -0.00015 0.00018 0.00035 -0.00016 -0.00026 0.00197 0.00189 0.00179 0.00206 0.00198 0.00188 -0.00143 0.00163 -0.00152 0.00154 0.00186 -0.00142 0.00137 -0.00191 -0.00051 -0.00047 -0.00050 -0.00034 -0.00030 -0.00033 -0.00058 -0.00054 -0.00056 0.00016 -0.00005 -0.00021 0.00005 -0.00016 -0.00032 0.00011 -0.00010 -0.00026 0.00241 0.00259 0.00284 0.00302 0.00259 0.00277 2.65271 1.88178 2.36079 2.37925 2.41537 2.64375 2.79351 2.75004 2.59171 1.92910 1.92165 2.92135 2.90976 2.08681 2.08680 2.08912 2.08324 2.86696 2.09361 2.09260 1.90717 2.14665 2.03405 2.10233 2.00335 2.09734 2.06051 2.12534 1.92354 1.92135 1.91303 1.91663 1.91558 1.87307 1.95814 1.86318 1.86464 1.92799 1.92940 1.91835 1.96220 1.94081 1.94611 1.87923 1.88217 1.84806 2.13109 1.93177 2.22032 2.09217 2.20042 1.99060 -0.00341 3.13566 -0.00058 -3.12353 -1.52677 0.58754 2.63939 1.59547 -2.57340 -0.52155 -3.13937 0.00278 0.02036 -3.12067 3.14118 -0.00101 -0.00302 3.13797 3.13798 1.06137 -1.06581 1.02124 -1.05536 3.10064 -1.03516 -3.11177 1.04423 3.12696 1.01829 -1.03996 -1.03668 3.13783 1.07959 1.01844 -1.09023 3.13471 3.10936 -0.03490 -1.03013 2.10879 0.95691 -2.18735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000063 0.007725 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.944760e-07 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 1 1 2 3 4 5 5 5 7 7 7 8 8 8 8 9 9 10 10 10 11 21 11 12 6 6 9 12 12 19 20 9 10 13 14 15 16 11 17 18 1.4038 0.9958 1.2491 1.259 1.2782 1.3991 1.4782 1.4551 1.3715 1.0208 1.0169 1.5458 1.5398 1.1044 1.1043 1.1055 1.1024 1.5171 1.1079 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 11 6 6 9 4 12 12 19 9 9 9 10 10 13 5 5 5 8 8 15 8 8 8 11 11 17 1 1 2 3 3 5 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 9 12 12 5 19 20 20 10 13 14 13 14 14 8 15 16 15 16 16 11 17 18 17 18 18 2 10 10 5 7 7 109.2773 122.9946 116.5578 120.4389 114.8152 120.1769 118.0708 121.7522 110.2181 110.0837 109.601 109.8194 109.7575 107.3124 112.1759 106.7582 106.8473 110.4743 110.5404 109.9108 112.4253 111.1794 111.5028 107.6742 107.8573 105.8899 122.1025 110.6739 127.2234 119.8999 126.0388 114.0612 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = -0.0002|-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 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 21 21 9 12 6 6 6 12 12 12 6 6 9 9 19 19 20 20 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 8 8 17 17 18 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 11 11 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 10 4 4 8 15 16 8 15 16 3 7 3 7 3 5 3 5 5 15 16 5 15 16 5 15 16 11 17 18 11 17 18 11 17 18 1 2 1 2 1 -0.2057 179.6403 -0.0239 -178.9502 -87.5902 33.5557 151.1234 91.2959 -147.5582 -29.9905 -179.7906 0.0663 1.2538 -178.8892 179.87 0.0234 -0.2515 179.9019 179.8222 60.8393 -61.0378 58.5323 -60.4506 177.6723 -59.2776 -178.2605 59.8623 179.1526 58.3465 -59.5732 -59.4001 179.7938 61.8741 58.3461 -62.4599 179.6203 178.0156 -2.1483 -59.1844 120.6518 54.6789 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 0 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270063 0.000000 6.775048 5.777896 0.000000 6.570846 5.726790 4.604125 0.000000 6.173166 5.203308 2.323238 2.285345 0.000000 6.961690 5.898833 3.655706 1.235865 1.500192 0.000000 8.186315 6.867554 2.272709 3.976680 2.375372 2.747847 0.000000 3.736341 2.859384 3.525925 3.351290 2.471107 3.366795 4.514719 0.000000 4.940408 4.377728 2.849725 2.687033 1.437544 2.534901 3.717533 1.528003 0.000000 2.374577 2.436610 4.646127 4.472693 3.841719 4.726915 5.953905 1.531001 2.566757 0.000000 1.359103 1.223007 5.657946 5.526202 5.012401 5.800947 6.937565 2.542024 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.72786 0.62435 0.86105 0.94378 0.90417 0.06651 0.21338 0.15154 1.17460 0.81399 0.81061 0.20127 0.85470 0.72553 0.87675 0.09466 0.18122 0.10105 1.17444 0.81450 0.79839 0.09831 0.84602 0.86444 0.80869 0.09985 0.08517 0.12837 0.51448 0.25016 0.51268 0.23740 0.51050 0.24147 0.50907 0.23634 0.51059 0.23530 0.51077 0.23773 0.48890 0.17218 0.48826 0.16779 0.47742 0.14123 -0.4622 -0.4562 -0.7517 0.9934 -48.7544 -80.4331 -72.3818 -2.2029 -7.2624 2.2266 18.4353 -13.2433 -5.1920 -2.2029 -7.2624 2.2266 5.9315 0.6499 -5.2642 15.9419 19.3618 32.3734 -23.0660 -4.1309 5.0726 -13.4411 -1971.8140 -657.9361 -260.7719 -46.3795 -15.5170 -1.0867 15.5647 -4.9526 -8.1625 -565.5933 -569.0209 -132.0433 22.5315 -11.7494 -2.6425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322650 0.000000 6.795912 5.891562 0.000000 6.644022 5.777085 4.603777 0.000000 6.228728 5.300562 2.351295 2.256646 0.000000 6.998967 5.948067 3.580992 1.278187 1.399132 0.000000 8.254405 6.987795 2.344739 3.917504 2.371860 2.639832 0.000000 3.774664 2.892397 3.538429 3.384690 2.509951 3.355273 4.537263 0.000000 4.934175 4.420178 2.837597 2.741727 1.478244 2.528904 3.744275 1.545834 0.000000 2.403312 2.480823 4.631572 4.501231 3.855625 4.707817 5.968752 1.539809 2.530977 0.000000 1.403798 1.249119 5.686203 5.551258 5.048545 5.801020 6.988216 2.540629 3.895638 1.517074 0.000000 7.031908 5.967268 1.258954 3.570396 1.455088 2.428029 1.371531 3.396772 2.545965 4.730877 5.826959 0.000000 4.072452 2.853669 4.243818 2.939303 2.762741 3.148902 4.729326 1.104351 2.186695 2.178010 2.788838 3.820131 0.000000 4.085774 2.815172 3.106192 4.080415 2.760981 3.753337 4.296367 1.104304 2.180464 2.177181 2.779617 3.182658 1.779018 0.000000 5.077972 4.872532 3.802347 2.398722 2.085568 2.641054 4.418108 2.192512 1.105458 2.788657 4.206839 3.370111 2.536322 3.100351 0.000000 5.089071 4.844969 2.442890 3.727665 2.084503 3.348219 3.941121 2.191074 1.102422 2.790002 4.198924 2.611526 3.102565 2.524638 1.807604 0.000000 2.633789 3.159332 4.447918 5.180118 4.161276 5.226086 6.144374 2.197980 2.778635 1.107892 2.132958 4.812976 3.106466 2.550728 3.134889 2.580917 0.000000 2.601582 3.184518 5.307638 4.352958 4.171448 4.821959 6.460755 2.201621 2.793195 1.107319 2.134932 5.261822 2.552380 3.108165 2.594101 3.154944 1.767865 0.000000 8.556782 7.237444 3.241001 3.432299 2.517761 2.205104 1.020779 4.784416 3.993797 6.260419 7.269973 2.081009 4.762604 4.701166 4.479187 4.410278 6.581518 6.633563 0.000000 8.947094 7.636176 2.593555 4.932967 3.305250 3.654978 1.016926 5.320101 4.584662 6.717061 7.684953 2.056177 5.583231 4.928278 5.327992 4.622758 6.796944 7.290607 1.780078 0.000000 0.995751 2.399277 7.522121 7.374888 7.004340 7.733026 8.943675 4.503763 5.784412 3.272720 1.971073 7.764398 4.681609 4.687281 5.974237 5.977515 3.543561 3.524025 9.239181 9.609755 0.000000 1.6590302 0.3839522 0.3446089 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3717 LenP2D= 12885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -659.868187232038 -659.870186688175 -0.001999456136 -659.797253937456 0.072932750719 -657.672485264302 2.124768673154 -657.672438365285 0.000046899017 -657.798002814667 -0.125564449382 -659.004215114238 -1.206212299572 -654.930399130801 4.073815983437 -660.080820541457 -5.150421410656 -660.148766651876 -0.067946110419 -660.228183805983 -0.079417154107 -660.251910517715 -0.023726711732 -660.258388612910 -0.006478095195 -660.259266038537 -0.000877425628 -660.259323777300 -0.000057738763 -660.259338567654 -0.000014790354 -660.259339488704 -0.000000921050 -660.259339597545 -0.000000108841 -660.259339608540 -0.000000010995 -660.259339609628 -0.000000001088 -660.259339609674 -0.000000000046 -660.259339609680 -0.000000000006 -660.259339609706 -0.000000000026 -660.259339610 23 6.579838512998e+02 -2.944534697703e+03 9.281112576170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81827076e-01 -1.79469496e-01 -2.95758727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016886204 -0.003591697 -0.025278180 -0.001065564 0.008634701 0.043258094 0.023897642 0.033247140 -0.018901978 0.015456715 -0.024415429 -0.004899601 -0.011198725 -0.033587366 0.009271205 -0.012857445 0.041570632 0.000713480 -0.006368650 -0.012372992 0.005416530 0.004932729 0.000421185 0.015736578 0.016407952 0.011029566 -0.017204482 -0.007112330 -0.001327751 -0.000915411 -0.022478271 -0.007041549 -0.019515814 -0.033524286 -0.008322902 0.020538229 0.000355729 -0.004321914 0.003678660 -0.001208186 0.004512726 0.001688250 -0.002723870 -0.008918251 0.000992069 -0.002589757 0.005573333 -0.002861579 0.002222456 0.002810419 -0.008204252 0.003868864 -0.003574319 -0.007299906 0.003294314 -0.008651783 -0.000506749 0.005556861 0.006280988 -0.003919042 0.008247617 0.002045264 0.008213898 0.043258094 0.014616519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.272133563549 -660.272177272134 -0.000043708585 -660.272167566785 0.000009705349 -660.272178011486 -0.000010444701 -660.272178378378 -0.000000366892 -660.272178472109 -0.000000093731 -660.272178481878 -0.000000009769 -660.272178482298 -0.000000000420 -660.272178482334 -0.000000000036 -660.272178482341 -0.000000000007 -660.272178482 10 6.574770987930e+02 -2.935413329053e+03 9.238464665767e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.817263 -18.809711 -18.775720 -18.765255 -14.139034 -14.093411 -14.042612 -10.060894 -10.047163 -9.955725 -9.931127 -9.917011 -1.072546 -1.023984 -0.991652 -0.944507 -0.898267 -0.851639 -0.751436 -0.698650 -0.648409 -0.608605 -0.545729 -0.538030 -0.519353 -0.484301 -0.465460 -0.454251 -0.447817 -0.433052 -0.415809 -0.404258 -0.386186 -0.382741 -0.368234 -0.359276 -0.351823 -0.345151 -0.335370 -0.312841 -0.283691 -0.261055 -0.254876 -0.248454 -0.241775 -0.213528 -0.129610 -0.058789 -0.018018 0.031218 0.049236 0.063860 0.080894 0.088120 0.106297 0.111014 0.115651 0.125113 0.141109 0.145511 0.157917 0.182090 0.196422 0.203221 0.216918 0.220353 0.227124 0.243017 0.249639 0.265548 0.275598 0.280167 0.307109 0.322998 0.345694 0.355361 0.374204 0.376961 0.408743 0.419458 0.422701 0.436718 0.445115 0.457133 0.464112 0.471505 0.489901 0.537151 0.538600 0.562791 0.583041 0.615666 0.622398 0.630315 0.663267 0.683289 0.726710 0.732381 0.762695 0.776555 0.793193 0.802318 0.803340 0.842614 0.864768 0.868545 0.910416 0.920477 0.939938 0.971227 0.989527 1.016054 1.050648 1.070088 1.085056 1.097750 1.123846 1.194530 1.249000 1.336339 1.356893 1.483096 1.556830 1.645156 1.666616 1.672014 22.318882 22.379780 22.507039 22.599237 22.646158 31.281309 31.425807 31.434626 41.444418 41.475548 41.513951 41.521623 29.116173 29.116750 29.117164 29.117562 22.049059 22.044057 22.045623 15.960245 15.957986 15.957677 15.956030 15.957611 2.462596 2.512149 2.444622 2.857123 2.386050 2.076561 1.510735 1.787663 2.094311 1.678315 1.803168 1.581146 1.430317 1.910210 1.794871 1.475044 1.186596 1.848471 2.150956 1.532715 1.750890 2.263725 1.716681 1.890204 1.568588 1.818752 1.751671 1.141112 2.403619 2.155690 1.960156 2.408137 2.440266 2.549502 2.516278 2.271650 2.396195 1.592873 1.602783 1.919658 1.797382 1.669537 1.812748 1.192405 1.504952 2.050687 1.662765 2.465255 1.610771 1.511737 1.494926 1.857833 1.409514 1.919713 1.540870 1.832650 1.645861 1.126408 1.775903 2.090953 1.624755 1.572470 2.043349 1.616420 1.887183 2.197485 2.203760 2.283970 2.313679 2.024721 2.586990 1.848166 2.189887 3.111223 3.364882 2.023951 2.369160 2.510617 2.492285 2.415110 2.511026 2.465261 2.254758 2.270884 2.462770 2.595839 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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 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85936 0.95491 0.89044 0.98882 1.26450 1.18921 0.20508 0.51401 0.41726 1.13255 0.85915 0.97879 0.85278 1.30836 1.01281 1.05202 0.45373 0.36757 0.20687 1.13253 0.85918 0.97575 0.85227 1.20835 1.08730 1.08260 0.40643 0.27242 0.37921 1.13273 0.85887 0.99162 0.92999 1.18761 1.03742 1.06886 0.36917 0.27547 0.38616 1.15944 0.83073 0.85066 0.70655 1.00068 0.93629 1.07378 0.19786 0.05390 0.33722 1.16044 0.82968 0.95588 0.84409 1.02948 0.82528 0.84596 0.21294 0.02052 0.23760 1.15907 0.83136 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8251 0.3948 -0.8115 1.2228 -49.9032 -81.8940 -72.7423 -3.9556 -7.5248 2.9688 18.2766 -13.7142 -4.5625 -3.9556 -7.5248 2.9688 -6.8657 4.9890 -5.2951 18.6957 23.8811 30.0907 -23.4941 -3.7535 4.7012 -13.2192 -2053.0283 -657.3499 -266.1586 -55.0083 -23.3777 -6.4840 25.9963 -6.8154 -0.4404 -578.9786 -588.6173 -131.7416 27.9695 -10.8640 -0.0182 0 -660.2721785 8.217E-9 1.111E-4 13.5882373,-10.1961588,-3.3920786,-2.9408637,-5.5945283,2.2072348 C01 [X(C5H9N3O4)] -0.324621 0.1553268 -0.3192598 @ 0.000041755 0.000013199 -0.000040285 -0.000001285 -0.000001969 0.000226458 0.000280021 0.000233017 -0.000044806 -0.000092585 0.000168828 -0.000008147 0.000090031 0.000066848 -0.000010742 0.000088996 -0.000103189 0.000019707 -0.000048278 0.000046827 0.000110158 0.000066193 -0.000020960 0.000090809 -0.000047903 -0.000000687 -0.000035540 -0.000083646 0.000057166 0.000111362 -0.000043005 -0.000025097 -0.000315758 -0.000469531 -0.000295414 -0.000094607 0.000006179 0.000039602 -0.000075838 0.000030773 -0.000040670 -0.000039487 0.000005172 0.000007393 0.000006926 -0.000013529 -0.000001405 0.000065997 0.000039488 -0.000023682 0.000005118 0.000014782 -0.000012713 0.000017264 0.000033187 -0.000102362 0.000007679 0.000103035 -0.000001979 -0.000039048 0.000000149 -0.000002750 0.000042781 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000154021 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.07119999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7956.inp" -scrdir="/scratch/" chk=000154021-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 000154021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000480 0.000112 0.065935 0.011674 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.374443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.8175750020 138 324 138 46 46 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322649 0.000000 6.795912 5.891563 0.000000 6.644022 5.777084 4.603777 0.000000 6.228728 5.300562 2.351295 2.256645 0.000000 6.998967 5.948067 3.580992 1.278187 1.399132 0.000000 8.254405 6.987796 2.344739 3.917504 2.371860 2.639832 0.000000 3.774665 2.892398 3.538430 3.384690 2.509951 3.355273 4.537263 0.000000 4.934175 4.420178 2.837597 2.741727 1.478244 2.528904 3.744275 1.545834 0.000000 2.403312 2.480823 4.631572 4.501231 3.855626 4.707818 5.968752 1.539809 2.530978 0.000000 1.403798 1.249119 5.686204 5.551258 5.048546 5.801021 6.988216 2.540629 3.895638 1.517074 0.000000 7.031909 5.967268 1.258954 3.570395 1.455088 2.428028 1.371530 3.396772 2.545965 4.730877 5.826960 0.000000 4.072452 2.853669 4.243819 2.939303 2.762741 3.148903 4.729327 1.104351 2.186695 2.178010 2.788838 3.820131 0.000000 4.085774 2.815172 3.106192 4.080415 2.760981 3.753337 4.296367 1.104304 2.180464 2.177181 2.779617 3.182658 1.779018 0.000000 5.077973 4.872532 3.802347 2.398722 2.085568 2.641054 4.418108 2.192512 1.105457 2.788658 4.206840 3.370111 2.536322 3.100351 0.000000 5.089071 4.844969 2.442891 3.727665 2.084503 3.348219 3.941121 2.191074 1.102422 2.790002 4.198924 2.611527 3.102566 2.524638 1.807604 0.000000 2.633789 3.159331 4.447919 5.180118 4.161276 5.226087 6.144374 2.197980 2.778635 1.107893 2.132958 4.812976 3.106466 2.550727 3.134890 2.580917 0.000000 2.601583 3.184518 5.307639 4.352958 4.171448 4.821960 6.460755 2.201621 2.793195 1.107320 2.134932 5.261823 2.552380 3.108165 2.594101 3.154945 1.767866 0.000000 8.556782 7.237444 3.241000 3.432299 2.517761 2.205104 1.020779 4.784416 3.993796 6.260419 7.269973 2.081008 4.762604 4.701166 4.479187 4.410278 6.581517 6.633563 0.000000 8.947094 7.636176 2.593554 4.932966 3.305250 3.654978 1.016926 5.320101 4.584662 6.717061 7.684954 2.056177 5.583231 4.928278 5.327991 4.622758 6.796944 7.290607 1.780078 0.000000 0.995751 2.399277 7.522122 7.374888 7.004341 7.733026 8.943676 4.503763 5.784413 3.272720 1.971073 7.764398 4.681609 4.687281 5.974237 5.977516 3.543561 3.524025 9.239181 9.609755 0.000000 C5H9N3O4 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 0 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,7,6,5,1,2,3,4/CRV:4.3,5.3,7.2,10.1,11.1,12.1/rA:21OO1O1O1NN2NCCCC3C3HHHHHHHHH/rB:;;;;s4s5;;;s5s8;s8;s1s2s10;s3s5s7;s8;s8;s9;s9;s10;s10;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6590303 0.3839521 0.3446088 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= 4095 NPrTT= 21189 LenC2= 3717 LenP2D= 12885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -659.877611923299 -659.820149175597 0.057462747702 -657.396721591605 2.423427583992 -659.835706371366 -2.438984779761 -660.228845717052 -0.393139345686 -660.189613671153 0.039232045899 -660.268113351663 -0.078499680510 -660.271579159740 -0.003465808077 -660.272006889848 -0.000427730108 -660.272147673463 -0.000140783615 -660.272151905126 -0.000004231663 -660.272165539475 -0.000013634349 -660.272173614207 -0.000008074732 -660.272175499914 -0.000001885707 -660.272183508580 -0.000008008666 -660.272183578298 -0.000000069718 -660.272183553809 0.000000024488 -660.272183609112 -0.000000055303 -660.272183615401 -0.000000006289 -660.272183616243 -0.000000000842 -660.272183616310 -0.000000000067 -660.272183616311 -0.000000000001 -660.272183616 22 6.574770987314e+02 -2.935413340657e+03 9.238464833072e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.41D-15 1.52D-09 XBig12= 2.71D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.41D-15 1.52D-09 XBig12= 2.61D+02 3.45D+00. 63 vectors produced by pass 2 Test12= 6.41D-15 1.52D-09 XBig12= 1.20D+00 1.36D-01. 63 vectors produced by pass 3 Test12= 6.41D-15 1.52D-09 XBig12= 7.78D-04 3.60D-03. 46 vectors produced by pass 4 Test12= 6.41D-15 1.52D-09 XBig12= 1.74D-07 4.65D-05. 7 vectors produced by pass 5 Test12= 6.41D-15 1.52D-09 XBig12= 9.42D-12 4.10D-07. 2 vectors produced by pass 6 Test12= 6.41D-15 1.52D-09 XBig12= 1.11D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.826 -0.491 93.281 10.371 2.788 69.669 149.800 5.135 232.854 30.142 19.130 136.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT644.300S Fri Sep 1 06:44:43 2017 -18.81726 -18.80971 -18.77572 -18.76526 -14.13903 -14.09341 -14.04261 -10.06089 -10.04716 -9.95572 -9.93113 -9.91701 -1.07255 -1.02398 -0.99165 -0.94451 -0.89827 -0.85164 -0.75144 -0.69865 -0.64841 -0.60861 -0.54573 -0.53803 -0.51935 -0.48430 -0.46546 -0.45425 -0.44782 -0.43305 -0.41581 -0.40426 -0.38619 -0.38274 -0.36823 -0.35928 -0.35182 -0.34515 -0.33537 -0.31284 -0.28369 -0.26105 -0.25487 -0.24845 -0.24177 -0.21353 -0.12961 -0.05879 -0.01802 0.03122 0.04924 0.06386 0.08090 0.08812 0.10630 0.11102 0.11565 0.12512 0.14111 0.14551 0.15792 0.18209 0.19643 0.20322 0.21692 0.22035 0.22713 0.24302 0.24964 0.26554 0.27560 0.28017 0.30711 0.32301 0.34569 0.35536 0.37421 0.37696 0.40875 0.41946 0.42270 0.43672 0.44512 0.45713 0.46411 0.47151 0.48990 0.53715 0.53860 0.56279 0.58304 0.61567 0.62240 0.63032 0.66327 0.68329 0.72671 0.73238 0.76269 0.77656 0.79319 0.80232 0.80334 0.84261 0.86477 0.86855 0.91042 0.92047 0.93994 0.97122 0.98952 1.01605 1.05065 1.07008 1.08506 1.09775 1.12385 1.19453 1.24900 1.33634 1.35689 1.48310 1.55683 1.64515 1.66661 1.67201 22.31888 22.37978 22.50704 22.59924 22.64616 31.28131 31.42581 31.43463 41.44442 41.47555 41.51395 41.52162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N C C C C C H H H H H H H H H -0.415972 -0.224630 -0.256026 -0.237894 -0.147126 0.038140 -0.622544 -0.350803 -0.385793 -0.474051 0.180945 0.306604 0.241724 0.246084 0.245401 0.252745 0.258849 0.258200 0.359202 0.347599 0.379346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N N C C C C C -0.036626 -0.224630 -0.256026 -0.237894 -0.147126 0.038140 0.084258 0.137005 0.112353 0.042998 0.180945 0.306604 0.00000 3.22709842e-01 -1.60266220e-01 -3.18756404e-01 1.05825671e+02 -4.91023838e-01 9.32805682e+01 1.03713543e+01 2.78770562e+00 6.96693615e+01 -3.2221 -0.0010 -0.0008 -0.0008 3.3313 9.3197 20.9491 28.9269 64.1993 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 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|A|A|A|A|A|A 20.8349 28.8911 64.1988 83.2507 87.4021 96.5402 162.7996 217.9421 274.4620 292.4451 326.2172 402.6570 438.9419 477.6921 503.8033 531.4811 558.3270 587.2459 631.6900 638.5168 640.7315 715.0918 736.7629 803.0338 830.4772 878.6725 942.7063 1019.7550 1053.3194 1064.3346 1089.2594 1112.0954 1165.4890 1212.3352 1240.3167 1286.8121 1292.4327 1320.6234 1352.9053 1361.8593 1377.0108 1382.0148 1435.6049 1443.6966 1476.8469 1565.5913 1671.9493 1681.7593 2991.5900 3016.3122 3026.4491 3040.1852 3079.6774 3103.5281 3512.5603 3515.1748 3683.8545 12.5190 7.4420 5.4884 3.0053 1.9012 7.9794 6.8089 8.3149 7.4334 4.9015 2.6828 6.2556 5.3803 5.4991 1.8005 2.0856 1.5741 4.6500 3.9310 1.3679 1.1139 10.0095 1.2304 3.5874 2.1376 4.6767 2.3368 3.3882 2.7777 2.5667 2.6970 1.7746 3.8602 1.6212 1.4111 1.1717 1.5020 1.2990 1.7615 4.3494 2.6864 1.7135 1.1222 1.0957 1.0883 1.2280 8.3538 7.7417 1.0607 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