Gaussian 09 GINC-KIMIK2076 CBGUSER 000080257 EM64L-G09RevD.01 12-Jun-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 164.07519999999994 0 1 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30733.inp" -scrdir="/scratch/" chk=000080257.chk nprocshared=4 mem=3GB #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 000080257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 12 12 12 11 12 9 10 11 7 9 13 9 10 15 8 11 10 14 16 17 18 1.3578 1.4313 1.2314 1.2276 1.2222 1.3685 1.3878 1.0158 1.398 1.3885 1.0161 1.336 1.4627 1.4835 1.0838 1.0942 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 9 9 9 10 5 5 8 7 7 10 2 2 5 3 3 6 1 1 4 1 1 1 16 16 17 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 13 13 10 15 15 8 11 11 10 14 14 5 6 6 6 8 8 4 7 7 16 17 18 17 18 18 115.4561 122.9714 118.3502 118.6784 126.165 116.8501 116.9848 122.7883 118.3897 118.8221 118.7255 123.8966 117.3779 122.9215 122.6863 114.3921 124.317 120.7252 114.9577 127.5234 108.775 123.7016 110.2284 108.1204 110.2328 108.7477 110.6957 108.7501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 9 9 13 13 7 7 13 13 10 10 15 15 9 9 15 15 5 5 11 11 5 5 8 8 7 7 14 14 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 10 10 10 10 4 7 16 17 18 8 11 8 11 2 6 2 6 2 5 2 5 3 8 3 8 10 14 10 14 1 4 1 4 3 6 3 6 0.0035 -179.9677 -61.2489 -179.9988 61.2458 -0.0116 -179.9849 179.999 0.0256 -179.964 0.016 0.0254 -179.9946 179.9696 -0.0104 -0.0378 179.9822 179.9291 0.0003 -0.0635 -179.9923 0.0 -179.9874 179.9733 -0.0141 -0.0544 179.973 179.9712 -0.0014 -179.9263 0.0053 0.0619 179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3312 LenP2D= 11821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.80D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01259 0.01277 0.01327 0.01584 0.01769 0.01804 0.01839 0.01956 0.01998 0.02084 0.02249 0.02491 0.04476 0.08054 0.10217 0.10771 0.15348 0.16010 0.16027 0.16157 0.16523 0.20468 0.23183 0.23505 0.23713 0.23994 0.25002 0.25006 0.25511 0.30118 0.32635 0.34020 0.34333 0.34660 0.35148 0.35639 0.40206 0.43476 0.44640 0.45048 0.45380 0.46770 0.49947 0.53681 0.58290 0.83437 0.91229 0.94870 RFO step: Lambda=-2.19934394D-06. 1 2 3 0.00259545 0.00000669 0.00000000 0.00000308 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.63840 2.80759 2.37495 2.38571 2.35942 2.63235 2.66370 1.93395 2.65843 2.70245 1.93711 2.60042 2.82993 2.77127 2.06016 2.08276 2.07477 2.08276 2.02404 2.15629 2.07887 2.04803 2.23199 2.01905 2.03215 2.12233 2.05068 2.11017 2.09676 2.10669 2.07973 2.14543 2.16339 1.97437 2.10366 2.19489 1.98463 2.16894 1.92268 2.19153 1.91639 1.83012 1.91629 1.94382 1.91191 1.94385 0.00389 3.13754 -1.05154 3.14157 1.05151 0.00004 3.14159 -3.14139 0.00015 -3.14158 -0.00012 -0.00014 3.14132 3.14140 -0.00005 -0.00015 3.14158 3.14125 0.00027 -0.00038 -3.14136 0.00021 -3.14152 -3.14134 0.00012 0.00423 3.13775 -3.13741 -0.00389 -3.14128 -0.00034 0.00044 3.14139 -0.00014 -0.00028 0.00011 -0.00018 0.00008 0.00003 0.00015 0.00005 0.00010 0.00005 0.00009 0.00013 0.00033 0.00022 0.00003 0.00005 0.00010 0.00005 0.00012 0.00005 0.00005 -0.00010 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00015 -0.00012 0.00001 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00023 0.00024 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00025 0.00023 -0.00024 0.00023 -0.00001 0.00002 -0.00002 0.00001 -0.00022 -0.00082 0.00001 0.00008 0.00008 0.00030 -0.00029 0.00004 0.00045 -0.00051 -0.00003 -0.00001 -0.00001 0.00066 -0.00004 0.00011 0.00003 0.00010 0.00061 0.00003 -0.00003 0.00000 0.00004 -0.00042 0.00038 -0.00002 -0.00032 0.00033 -0.00010 0.00063 -0.00053 0.00025 -0.00028 0.00004 0.00050 -0.00051 0.00001 0.00052 -0.00054 0.00003 0.00051 0.00000 0.00060 -0.00041 -0.00022 -0.00043 -0.00367 0.00383 -0.00021 0.00002 0.00022 -0.00003 0.00001 -0.00017 -0.00013 -0.00001 0.00010 0.00013 0.00024 0.00017 0.00006 0.00013 0.00003 0.00033 -0.00026 0.00036 -0.00022 -0.00019 -0.00007 -0.00023 -0.00011 -0.00400 0.00363 -0.00396 0.00367 -0.00031 0.00031 -0.00043 0.00019 -0.00015 -0.00018 0.00003 -0.00035 -0.00008 -0.00022 0.00044 0.00004 -0.00018 0.00031 0.00021 0.00013 0.00091 0.00019 0.00010 0.00002 0.00026 0.00002 -0.00001 0.00021 0.00029 -0.00049 0.00015 0.00011 -0.00026 -0.00002 0.00039 -0.00037 -0.00004 0.00043 -0.00039 -0.00011 0.00035 -0.00024 -0.00021 0.00026 -0.00006 -0.00026 0.00031 -0.00004 -0.00047 0.00020 -0.00047 0.00009 0.00051 0.00009 -0.00023 0.00023 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00005 0.00004 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00025 0.00023 -0.00024 0.00023 0.00002 0.00002 0.00000 0.00000 -0.00038 -0.00099 0.00005 -0.00028 -0.00001 0.00008 0.00015 0.00008 0.00028 -0.00020 0.00018 0.00012 0.00090 0.00085 0.00006 0.00013 0.00029 0.00013 0.00060 0.00024 0.00025 -0.00049 0.00019 -0.00031 0.00012 -0.00004 0.00008 -0.00004 -0.00014 0.00107 -0.00092 0.00013 0.00007 -0.00020 0.00029 -0.00025 -0.00005 0.00026 -0.00022 -0.00001 0.00004 0.00020 0.00013 -0.00032 0.00029 -0.00034 -0.00390 0.00407 -0.00022 0.00002 0.00024 -0.00004 0.00001 -0.00020 -0.00015 -0.00004 0.00013 0.00011 0.00029 0.00020 0.00003 0.00017 0.00000 0.00034 -0.00025 0.00037 -0.00022 -0.00021 -0.00007 -0.00026 -0.00012 -0.00424 0.00385 -0.00420 0.00390 -0.00029 0.00033 -0.00043 0.00019 2.63802 2.80660 2.37500 2.38544 2.35941 2.63243 2.66385 1.93403 2.65871 2.70225 1.93729 2.60054 2.83083 2.77211 2.06022 2.08289 2.07507 2.08289 2.02464 2.15652 2.07913 2.04754 2.23218 2.01874 2.03226 2.12229 2.05076 2.11013 2.09662 2.10775 2.07881 2.14556 2.16346 1.97417 2.10395 2.19465 1.98458 2.16921 1.92245 2.19152 1.91643 1.83032 1.91642 1.94351 1.91220 1.94351 -0.00001 -3.14158 -1.05176 3.14159 1.05175 0.00000 -3.14159 3.14159 0.00000 3.14156 0.00001 -0.00003 -3.14158 -3.14158 -0.00002 0.00002 3.14158 3.14159 0.00002 -0.00001 -3.14157 0.00000 -3.14159 3.14159 0.00000 -0.00002 -3.14158 3.14158 0.00001 -3.14158 -0.00001 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000102 0.009867 0.002596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.577479e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 12 12 12 11 12 9 10 11 7 9 13 9 10 15 8 11 10 14 16 17 18 1.3962 1.4857 1.2568 1.2625 1.2485 1.393 1.4096 1.0234 1.4068 1.4301 1.0251 1.3761 1.4975 1.4665 1.0902 1.1021 1.0979 1.1021 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 7 7 9 9 9 10 5 5 8 7 7 10 2 2 5 3 3 6 1 1 4 1 1 1 16 16 17 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 13 13 10 15 15 8 11 11 10 14 14 5 6 6 6 8 8 4 7 7 16 17 18 17 18 18 115.9688 123.5461 119.1105 117.3434 127.8836 115.683 116.4334 121.6005 117.4956 120.9039 120.1357 120.7043 119.16 122.9239 123.953 113.1231 120.5309 125.7581 113.7109 124.2713 110.1613 125.5657 109.8009 104.8582 109.7954 111.3729 109.5443 111.3744 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 12 12 11 11 11 9 9 13 13 7 7 13 13 10 10 15 15 9 9 15 15 5 5 11 11 5 5 8 8 7 7 14 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 11 11 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 10 10 10 4 7 16 17 18 8 11 8 11 2 6 2 6 2 5 2 5 3 8 3 8 10 14 10 14 1 4 1 4 3 6 3 0.223 -180.2321 -60.2486 179.9988 60.2472 0.0024 -180.0002 180.0114 0.0088 180.0008 -0.007 -0.008 -180.0158 -180.0108 -0.0028 -0.0087 179.9993 179.9806 0.0156 -0.0215 -179.9865 0.0119 -179.9958 180.0146 0.0069 0.2421 -180.2203 180.2395 -0.2229 -179.9823 -0.0195 0.0253 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 164.07519999999994 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.653427 0.000000 5.829756 4.622904 0.000000 2.315002 5.858165 5.043626 0.000000 2.551758 2.302136 4.021628 3.567203 0.000000 4.763077 2.308676 2.314473 4.977235 2.341575 0.000000 2.293862 3.551104 3.540755 2.370115 1.368543 2.712840 0.000000 3.536035 4.078881 2.359798 2.789235 2.374478 2.422131 1.336020 0.000000 3.933943 1.231361 3.610096 4.781955 1.387817 1.398009 2.422025 2.847621 0.000000 4.715860 3.600253 1.227621 4.271141 2.794160 1.388463 2.427081 1.483468 2.484587 0.000000 1.357833 4.733982 4.768724 1.222234 2.432302 4.175032 1.462736 2.410144 3.735832 3.775501 0.000000 1.431349 6.014924 7.102266 2.736632 3.979825 6.184145 3.624946 4.754273 5.357223 6.046152 2.358645 0.000000 2.136103 2.548492 5.037040 3.797223 1.015763 3.271070 2.055456 3.270498 2.076250 3.809716 2.576499 3.467513 0.000000 3.985294 5.162354 2.610748 2.546278 3.375496 3.395177 2.138872 1.083838 3.931011 2.203210 2.673066 4.989035 4.187462 0.000000 5.744005 2.525261 2.543934 5.978519 3.258273 1.016101 3.728937 3.345494 2.066414 2.059277 5.191040 7.171113 4.111039 4.234886 0.000000 2.080620 6.585543 7.322990 2.739418 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0.33506 0.47741 0.18938 -0.08395 0.00200 0.13009 -0.14172 0.09644 -0.55266 -0.07641 0.51522 -0.89759 0.46389 -0.70459 -0.68984 0.01844 0.20451 -0.15868 0.28190 0.13123 -0.01302 1.86892 -1.21937 0.63042 0.24058 0.00558 -0.10218 -0.16500 0.10131 0.06177 0.33223 0.11959 0.38400 -0.00710 -0.01105 -0.03510 -0.17031 0.04067 0.01553 0.00092 -0.00041 0.05788 -0.01317 0.00985 0.00424 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13227 0.85939 0.94376 0.87587 1.04533 1.15628 1.26423 0.20836 0.32276 0.47216 1.13247 0.85923 0.97305 0.83728 1.28037 1.06576 1.05631 0.40862 0.22705 0.37857 1.13247 0.85920 0.97447 0.83926 1.22821 1.15679 1.01272 0.33638 0.30598 0.36268 1.13250 0.85916 0.97776 0.84498 1.28207 1.09636 1.01396 0.38578 0.24106 0.36007 1.15904 0.83115 0.82690 0.71472 0.99641 1.00030 1.16889 0.12843 0.11484 0.44876 1.15915 0.83108 0.83557 0.69664 1.00455 0.98307 1.15643 0.21901 0.02233 0.46183 1.17428 0.81392 0.77143 0.28849 0.93788 0.87928 0.81500 -0.01194 -0.10465 0.21220 1.17428 0.81406 0.75186 0.56168 0.89654 0.97244 0.78500 0.01774 0.16758 0.21527 1.17437 0.81438 0.79114 0.11036 0.85937 0.88160 0.79759 0.22132 0.07615 0.14929 1.17445 0.81413 0.79412 0.19202 0.92605 0.84626 0.75878 0.12186 0.05403 0.16143 1.17445 0.81394 0.80479 0.14564 0.91846 0.83427 0.76272 0.08768 0.06749 0.16154 1.17427 0.81432 0.75093 0.66570 0.67797 0.99717 0.99317 0.04591 0.20095 0.19726 0.47938 0.13783 0.50434 0.19462 0.48478 0.14754 0.51266 0.23585 0.51449 0.24020 0.51264 0.23589 4.8028 2.0664 -0.0012 5.2285 -61.0613 -85.4078 -67.1425 4.8135 0.0008 0.0063 10.1426 -14.2040 4.0614 4.8135 0.0008 0.0063 51.1809 -13.4637 0.0036 31.4142 41.9616 -0.0168 -1.7663 -1.6049 -0.0072 -0.0054 -1663.9300 -876.4656 -67.6624 -6.1136 -0.0013 44.1075 0.0211 0.0056 -0.0049 -571.4429 -324.4685 -139.5179 0.0272 0.0077 -6.5315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.744527 0.000000 6.016269 4.691180 0.000000 2.339107 5.982459 5.277311 0.000000 2.622936 2.343515 4.103789 3.645134 0.000000 4.848827 2.352319 2.339498 5.090936 2.350182 0.000000 2.373434 3.619897 3.644979 2.444689 1.392980 2.735019 0.000000 3.663156 4.149687 2.430677 2.935140 2.417196 2.425358 1.376082 0.000000 4.024250 1.256770 3.666856 4.896923 1.409568 1.406781 2.469285 2.892979 0.000000 4.831891 3.692607 1.262465 4.399256 2.843426 1.430075 2.463835 1.466490 2.548505 0.000000 1.396179 4.813742 4.928248 1.248549 2.471672 4.230980 1.497534 2.500598 3.803205 3.849898 0.000000 1.485712 6.158932 7.344777 2.766566 4.106136 6.323539 3.752876 4.930906 5.502197 6.210569 2.444027 0.000000 2.201221 2.566872 5.127174 3.866767 1.023403 3.281388 2.091608 3.330343 2.087925 3.866748 2.618503 3.592206 0.000000 4.074514 5.239735 2.736386 2.661202 3.405911 3.425330 2.148054 1.090191 3.983084 2.212939 2.724138 5.123737 4.231255 0.000000 5.835638 2.555719 2.533410 6.103514 3.272771 1.025076 3.760090 3.352823 2.068759 2.097866 5.255817 7.316870 4.123248 4.274629 0.000000 2.128723 6.727802 7.554849 2.749034 4.617980 6.721395 4.102565 5.150625 6.004905 6.483638 2.731677 1.102147 4.208444 5.207468 7.723065 0.000000 2.061393 6.242596 8.077206 3.828278 4.468854 6.794111 4.433024 5.717165 5.791933 6.885289 3.320181 1.097922 3.737221 6.043630 7.741285 1.817182 0.000000 2.128657 6.730008 7.560188 2.751577 4.619706 6.725444 4.104968 5.154602 6.007683 6.488220 2.731585 1.102150 4.208353 5.211683 7.727443 1.800611 1.817200 0.000000 1.5835293 0.6069577 0.4400259 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3301 LenP2D= 11725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.06D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.563057345807 -641.607961212588 -0.044903866781 -641.793938422345 -0.185977209756 -641.011283269376 0.782655152969 -641.835013114804 -0.823729845429 -641.897380120532 -0.062367005727 -641.903934982735 -0.006554862203 -641.904660337280 -0.000725354545 -641.904727977882 -0.000067640602 -641.904736943967 -0.000008966085 -641.904676734794 0.000060209173 -641.904674715065 0.000002019729 -641.904677050365 -0.000002335300 -641.904677057677 -0.000000007312 -641.904677096674 -0.000000038998 -641.904677099088 -0.000000002414 -641.904677099214 -0.000000000125 -641.904677099228 -0.000000000014 -641.904677099234 -0.000000000006 -641.904677099 19 6.400888735587e+02 -2.889256012719e+03 9.145483619935e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88957794e+00 8.12996436e-01 -4.88037511e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.000612738 0.020593255 0.000005996 -0.012314727 0.037886890 0.000027534 -0.044403705 -0.032805439 -0.000024201 0.026714209 -0.033138047 0.000020248 0.000003043 0.007939537 0.000004279 -0.002082992 0.005818147 -0.000020441 0.013636708 0.002853964 0.000058419 -0.036363650 -0.014095731 -0.000065337 0.001077823 -0.012499955 -0.000061105 0.047708461 -0.003089413 0.000102747 -0.023106314 0.011864831 -0.000056246 0.026628895 0.006008687 -0.000011512 0.001722735 0.006184727 -0.000004297 0.003012093 -0.002271336 0.000002480 -0.006672445 0.004163886 0.000002994 0.002999894 -0.005458664 0.002947685 -0.002152818 0.005487882 -0.000003461 0.002980051 -0.005443221 -0.002925783 0.047708461 0.015394264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.918850180517 -641.918894965920 -0.000044785403 -641.918888971743 0.000005994177 -641.918895654003 -0.000006682260 -641.918895812477 -0.000000158474 -641.918895854900 -0.000000042423 -641.918895858546 -0.000000003646 -641.918895858961 -0.000000000415 -641.918895859010 -0.000000000049 -641.918895859021 -0.000000000011 -641.918895859 10 6.391784606632e+02 -2.860004986243e+03 9.005370901619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.850682 -18.801209 -18.766696 -18.762885 -14.082453 -14.068073 -10.073570 -10.067084 -10.036756 -10.013296 -9.982569 -9.947999 -1.050457 -1.004300 -0.973630 -0.971710 -0.917821 -0.866177 -0.760514 -0.711242 -0.652040 -0.626833 -0.565806 -0.558538 -0.533812 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29.116065 29.116886 29.117607 29.117367 22.043664 22.043896 15.956384 15.958997 15.957934 15.954969 15.958464 15.953112 2.480976 2.278607 2.794963 2.591837 2.221943 2.196874 1.854647 1.645392 1.690747 1.931328 1.679248 1.727743 1.605167 1.671801 1.314767 1.700217 1.283170 2.281837 1.467395 1.927071 1.356305 2.178996 1.562394 2.407702 2.137302 1.657310 2.286793 2.459028 2.167780 2.414510 1.863586 2.456451 2.022472 2.242665 2.329451 2.021238 2.274012 1.522940 1.399321 1.528180 2.460093 1.829016 2.275422 2.359249 1.101484 1.084898 1.805729 1.765464 1.170260 2.400550 1.601326 1.138542 1.910656 1.533465 1.256206 1.696228 1.599743 1.639261 1.926975 1.325462 2.206799 2.834723 2.076711 1.436028 2.633247 1.476674 2.694544 2.112531 3.081708 2.416139 2.077043 3.270070 2.764908 2.259773 2.338666 2.208696 2.653984 2.707303 2.465358 2.743990 2.678674 2.594045 2.445994 2.678433 2.665014 2.767484 2.684388 3.013197 2.734752 2.991603 2.736086 2.544592 2.975210 2.788193 2.851179 2.508701 2.794011 2.761203 2.762340 2.754050 3.104307 2.886216 3.528499 3.827814 5.108846 5.094100 5.184986 5.391888 57.409988 57.398526 57.405568 57.390718 57.387561 57.393216 80.075261 80.075060 105.848423 105.841543 105.845989 105.843363 6.391784606632D+02 PT496.900S 2017-06-12T00:57:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.280400 -0.218705 -0.208167 -0.193705 -0.389444 -0.369648 0.224126 -0.356457 0.124417 0.156848 0.229026 -0.517656 0.382797 0.301034 0.367673 0.251488 0.245308 0.251466 0.00000 -14.06807 -10.07357 -10.06708 -10.03676 -10.01330 -9.98257 -9.94800 -1.05046 -1.00430 -0.97363 -0.97171 -0.91782 -0.86618 -0.76051 -0.71124 -0.65204 -0.62683 -0.56581 -0.55854 -0.53381 -0.50487 -0.46537 -0.45079 -0.44213 -0.44104 -0.41763 -0.40728 -0.39772 -0.38593 -0.37375 -0.37335 -0.34884 -0.33541 -0.29787 -0.27439 -0.26017 -0.25409 -0.23938 -0.22938 -0.13513 -0.05416 -0.03542 0.00119 0.05205 0.05446 0.06321 0.07824 0.10272 0.11297 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.85068 -18.80121 -18.76670 -18.76289 -14.08245 -14.06807 -10.07357 -10.06708 -10.03676 -10.01330 -9.98257 -9.94800 -1.05046 -1.00430 -0.97363 -0.97171 -0.91782 -0.86618 -0.76051 -0.71124 -0.65204 -0.62683 -0.56581 -0.55854 -0.53381 -0.50487 -0.46537 -0.45079 -0.44213 -0.44104 -0.41763 -0.40728 -0.39772 -0.38593 -0.37375 -0.37335 -0.34884 -0.33541 -0.29787 -0.27439 -0.26017 -0.25409 -0.23938 -0.22938 -0.13513 -0.05416 -0.03542 0.00119 0.05205 0.05446 0.06321 0.07824 0.10272 0.11297 0.11977 0.13559 0.14517 0.14778 0.16099 0.18627 0.19631 0.19754 0.21090 0.21889 0.23355 0.24723 0.26703 0.26906 0.28050 0.29224 0.31031 0.31279 0.32743 0.33432 0.36933 0.37482 0.38855 0.39496 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0.32367 -0.36171 -0.13324 -0.16996 -0.02306 -0.43843 -0.07258 0.04216 0.07354 0.06508 -0.09579 0.05373 0.08862 -0.04392 0.17774 0.07790 0.19285 -0.02137 0.05344 0.28768 0.05655 -0.28149 -0.06119 -0.05167 -0.05614 -0.12359 0.31932 -0.12486 0.35251 0.19535 0.12271 -0.12420 0.01571 -0.12134 -0.04542 -0.57093 -0.08591 0.27155 0.45219 -0.96837 -0.76401 -0.75985 -0.06171 -0.12498 -0.26884 0.11274 0.18149 1.84424 0.04072 -0.89998 0.94579 0.27784 0.00112 0.06883 0.12207 0.05527 0.22403 -0.31575 0.02230 0.35330 -0.00521 -0.00986 -0.02684 -0.17380 0.03546 0.00515 -0.00079 -0.00155 0.05565 -0.01209 0.00462 0.00566 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13237 0.85933 0.94736 0.89620 1.02100 1.14181 1.25791 0.23308 0.33905 0.48069 1.13253 0.85917 0.97636 0.85003 1.27412 1.04456 1.05940 0.41486 0.23454 0.38695 1.13255 0.85914 0.97828 0.85598 1.17987 1.17318 1.01367 0.32432 0.33900 0.37112 1.13256 0.85911 0.98083 0.85638 1.25964 1.09777 1.01054 0.38157 0.25989 0.36747 1.15911 0.83114 0.82612 0.73740 0.98873 0.98874 1.15785 0.14253 0.12182 0.45140 1.15921 0.83107 0.83434 0.72078 0.99826 0.96838 1.14619 0.22387 0.04215 0.46656 1.17439 0.81400 0.76943 0.34630 0.91513 0.85973 0.80097 -0.03627 -0.10654 0.21301 1.17430 0.81411 0.75186 0.55873 0.89059 0.96193 0.78653 0.00630 0.15655 0.22561 1.17445 0.81441 0.79225 0.13472 0.84433 0.87313 0.78794 0.21785 0.06623 0.15531 1.17455 0.81414 0.79464 0.21535 0.91793 0.82082 0.75191 0.10382 0.05283 0.16859 1.17457 0.81396 0.80380 0.20947 0.89783 0.81566 0.74810 0.07788 0.06804 0.16971 1.17438 0.81431 0.75346 0.67883 0.64688 0.99179 0.98695 0.04814 0.19713 0.19939 0.47638 0.14232 0.50204 0.20535 0.48141 0.15032 0.50867 0.23796 0.51174 0.24520 0.50869 0.23799 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.308802 -0.232534 -0.227100 -0.205745 -0.404826 -0.390806 0.249850 -0.326516 0.139387 0.185425 0.220988 -0.491255 0.381305 0.292614 0.368269 0.253372 0.243057 0.253319 0.00000 2.00265274e+00 7.28477429e-01 -1.98560619e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0902 1.8516 -0.0050 5.4165 -61.8568 -85.3593 -67.7635 4.7403 0.0142 0.0091 9.8031 -13.6995 3.8964 4.7403 0.0142 0.0091 65.5643 -14.4479 0.1043 33.4817 44.7772 0.0689 -0.8642 -1.5250 0.0119 -0.0489 -1754.6901 -900.0596 -68.7866 -16.0474 0.6267 43.0692 0.1070 0.4320 0.0637 -599.2730 -343.7714 -143.8682 0.2173 0.2923 -8.5524 0 -641.9188959 7.729E-9 1.986E-4 7.2883417,-10.1852069,2.8968653,3.5242622,0.0105823,0.0067342 C01 [X(C6H6N2O4)] 2.0026527 0.7284774 -0.0019856 @ 0.000188857 -0.000170072 -0.000264904 -0.000014471 0.000117912 0.000008296 0.000127173 0.000128568 -0.000039374 0.000006682 -0.000087574 -0.000355227 0.000145215 -0.000176337 -0.000040189 0.000126281 -0.000114681 -0.000014457 -0.000286566 0.000206592 -0.000273413 0.000302336 -0.000069567 -0.000041877 -0.000110509 0.000139009 -0.000022995 -0.000389433 -0.000175076 0.000115876 0.000399816 0.000109048 0.000925172 -0.000345253 -0.000051597 -0.000027174 -0.000021091 0.000088572 0.000031861 -0.000116542 -0.000072057 -0.000005697 -0.000086764 0.000050845 -0.000000175 0.000001375 -0.000009445 0.000060402 0.000043812 0.000082702 -0.000005824 0.000029080 0.000003159 -0.000050302 164.07519999999994 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000080257 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31148.inp" -scrdir="/scratch/" chk=000080257-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 000080257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000925 0.000196 0.009734 0.003143 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.837929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.3705386125 132 312 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.744527 0.000000 6.016269 4.691180 0.000000 2.339107 5.982459 5.277311 0.000000 2.622935 2.343515 4.103789 3.645134 0.000000 4.848827 2.352319 2.339497 5.090936 2.350183 0.000000 2.373434 3.619897 3.644979 2.444689 1.392981 2.735020 0.000000 3.663157 4.149688 2.430677 2.935140 2.417197 2.425358 1.376082 0.000000 4.024250 1.256770 3.666856 4.896924 1.409568 1.406781 2.469285 2.892979 0.000000 4.831892 3.692607 1.262464 4.399256 2.843427 1.430075 2.463836 1.466491 2.548506 0.000000 1.396179 4.813741 4.928248 1.248549 2.471672 4.230980 1.497534 2.500598 3.803205 3.849898 0.000000 1.485712 6.158931 7.344776 2.766566 4.106135 6.323539 3.752876 4.930906 5.502197 6.210569 2.444026 0.000000 2.201220 2.566872 5.127173 3.866767 1.023402 3.281388 2.091608 3.330343 2.087925 3.866748 2.618502 3.592206 0.000000 4.074514 5.239734 2.736386 2.661201 3.405912 3.425330 2.148054 1.090191 3.983085 2.212939 2.724138 5.123736 4.231255 0.000000 5.835639 2.555719 2.533410 6.103514 3.272772 1.025076 3.760090 3.352824 2.068759 2.097866 5.255817 7.316870 4.123248 4.274630 0.000000 2.128723 6.727802 7.554849 2.749034 4.617979 6.721395 4.102565 5.150625 6.004905 6.483638 2.731677 1.102147 4.208444 5.207467 7.723065 0.000000 2.061393 6.242596 8.077206 3.828277 4.468854 6.794112 4.433024 5.717165 5.791933 6.885289 3.320180 1.097922 3.737221 6.043630 7.741285 1.817181 0.000000 2.128657 6.730008 7.560187 2.751577 4.619706 6.725444 4.104968 5.154602 6.007683 6.488221 2.731585 1.102149 4.208352 5.211682 7.727443 1.800612 1.817200 0.000000 C6H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:12,8,7,10,11,9,5,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;;;s5;s7;s2s5s6;s3s6s8;s1s4s7;s1;s5;s8;s6;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.5835293 0.6069577 0.4400259 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= 3570 NPrTT= 18798 LenC2= 3301 LenP2D= 11725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.06D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.565300864150 -641.522281911823 0.043018952327 -641.629711692180 -0.107429780356 -639.149985552536 2.479726139643 -641.742627969619 -2.592642417083 -641.845631520867 -0.103003551248 -641.830931836694 0.014699684174 -641.909562878419 -0.078631041725 -641.917678650080 -0.008115771661 -641.918891284951 -0.001212634870 -641.918943564156 -0.000052279205 -641.918956614162 -0.000013050006 -641.918957300060 -0.000000685898 -641.918907962744 0.000049337316 -641.918907859795 0.000000102949 -641.918908068277 -0.000000208482 -641.918908112145 -0.000000043868 -641.918908128356 -0.000000016211 -641.918908129674 -0.000000001318 -641.918908129771 -0.000000000097 -641.918908129799 -0.000000000028 -641.918908129803 -0.000000000004 -641.918908130 22 6.391783712276e+02 -2.860004817611e+03 9.005369996416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.85D+02 1.17D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.31D+02 1.95D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 8.43D-01 1.26D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 6.58D-04 3.54D-03. 46 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 2.57D-07 7.29D-05. 13 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 2.41D-11 7.93D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 4.30D-15 8.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.447 10.500 111.375 -0.021 -0.010 42.486 228.539 49.820 276.846 -0.092 -0.109 61.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.200S 2017-06-12T01:00:07.000+02:00 -18.85068 -18.80121 -18.76670 -18.76289 -14.08246 -14.06808 -10.07357 -10.06709 -10.03676 -10.01330 -9.98257 -9.94800 -1.05046 -1.00430 -0.97363 -0.97171 -0.91782 -0.86618 -0.76051 -0.71124 -0.65204 -0.62683 -0.56581 -0.55854 -0.53381 -0.50487 -0.46537 -0.45080 -0.44213 -0.44104 -0.41763 -0.40728 -0.39772 -0.38593 -0.37375 -0.37335 -0.34884 -0.33541 -0.29787 -0.27439 -0.26017 -0.25410 -0.23938 -0.22938 -0.13513 -0.05416 -0.03542 0.00119 0.05205 0.05446 0.06321 0.07824 0.10272 0.11297 0.11976 0.13559 0.14517 0.14777 0.16099 0.18626 0.19631 0.19752 0.21090 0.21886 0.23354 0.24721 0.26702 0.26906 0.28050 0.29224 0.31030 0.31279 0.32743 0.33431 0.36932 0.37481 0.38855 0.39496 0.42577 0.43076 0.45292 0.46017 0.49285 0.51475 0.53097 0.54812 0.59378 0.60169 0.64772 0.66729 0.68999 0.69825 0.73138 0.74061 0.74854 0.75966 0.76700 0.77595 0.80158 0.80599 0.83246 0.85814 0.87375 0.88425 0.95074 0.97650 0.98441 1.01675 1.01782 1.04597 1.08103 1.15336 1.23778 1.28064 1.34135 1.41817 1.61564 1.61945 1.68191 1.69757 22.23489 22.37162 22.43724 22.47520 22.53234 22.66704 31.41834 31.45476 41.46755 41.50456 41.51357 41.53783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.308800 -0.232538 -0.227097 -0.205748 -0.404818 -0.390838 0.249771 -0.326482 0.139426 0.185429 0.221011 -0.491257 0.381307 0.292620 0.368269 0.253369 0.243060 0.253316 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 C C C C C C -0.308800 -0.232538 -0.227097 -0.205748 -0.023510 -0.022570 0.249771 -0.033862 0.139426 0.185429 0.221011 0.258489 0.00000 2.01788175e+00 6.85167191e-01 -9.67687809e-04 1.27447223e+02 1.04996237e+01 1.11375351e+02 -2.13805572e-02 -1.04356870e-02 4.24859694e+01 -1.8298 -0.0008 -0.0007 -0.0006 3.2448 8.3489 55.7252 81.2771 109.0743 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 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 55.7252 81.2604 109.0740 126.7314 161.4174 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