Gaussian 09 GINC-KIMIK2029 CBGUSER 000026181 EM64L-G09RevD.01 29-Apr-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 158.09049999999996 0 1 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21503.inp" -scrdir="/scratch/" chk=000026181.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 000026181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 R21 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 12 12 12 8 18 11 12 11 5 11 16 6 7 8 13 9 14 10 10 15 17 19 20 21 1.361 0.9727 1.3703 1.4326 1.2247 1.3951 1.3811 1.0168 1.3949 1.395 1.395 1.0876 1.3948 1.0801 1.395 1.3948 1.0863 1.0866 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 3 2 2 2 19 19 20 1 2 4 4 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 12 12 12 18 12 11 16 16 6 7 7 8 13 13 9 14 14 6 10 10 10 15 15 9 17 17 3 4 4 19 20 21 20 21 21 108.9026 116.0809 126.514 116.7223 116.7637 119.9921 120.0117 119.9961 119.9944 120.4323 119.5733 120.0087 124.9682 115.023 120.0133 119.9895 119.9973 119.9958 120.0822 119.922 120.0076 120.7198 119.2726 123.2957 108.4805 128.2238 108.0836 110.225 110.2203 108.7339 108.73 110.779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 11 11 11 11 11 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 15 15 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 11 11 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 10 3 4 19 20 21 6 7 6 7 2 3 2 3 8 13 8 13 9 14 9 14 1 10 1 10 10 15 10 15 9 17 9 17 8 17 8 17 -179.9944 -0.0096 -0.0075 -179.9891 -179.9927 61.2981 -61.2908 179.939 0.0244 -0.0503 -179.965 -179.9995 0.0201 -0.0102 -179.9906 -179.9194 0.0524 -0.0047 179.967 179.9194 -0.0846 0.0047 -179.9992 179.9848 0.0 0.0128 -179.972 0.0 179.9972 -179.9964 0.0008 -179.9801 0.0126 0.0047 179.9974 -0.0047 -179.9975 179.9981 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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= 3769 LenP2D= 13198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.61D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01261 0.01756 0.01847 0.01942 0.02033 0.02085 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.02165 0.02208 0.05293 0.09592 0.10177 0.10734 0.14467 0.16000 0.16000 0.16000 0.16004 0.16048 0.16068 0.16566 0.20513 0.21733 0.22860 0.23509 0.23929 0.24890 0.25003 0.25868 0.31902 0.33237 0.34340 0.34467 0.34714 0.35148 0.35229 0.35551 0.36807 0.42362 0.43013 0.44922 0.45292 0.46450 0.46519 0.47863 0.48607 0.50500 0.52366 0.52811 0.53607 0.89700 RFO step: Lambda=-9.65671248D-07. 1 2 3 0.00214623 0.00000429 0.00000000 0.00000167 0.00000012 0.00000012 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 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 2.65953 1.86895 2.66709 2.79053 2.37223 2.68596 2.61589 1.93183 2.67843 2.68635 2.66178 2.06980 2.66415 2.06155 2.67542 2.66840 2.07013 2.07301 2.07696 2.08464 2.08464 1.93083 2.00178 2.23148 2.04914 2.00257 2.03977 2.14264 2.10077 2.08750 2.12383 2.07186 2.07176 2.09234 2.11909 2.02952 2.14212 2.11154 2.12631 2.07623 2.08064 2.06849 2.10818 2.10652 2.16502 1.87615 2.24200 1.82801 1.92810 1.92819 1.93726 1.93724 1.90442 -3.14158 -0.00001 0.00226 3.13877 -3.14154 1.05453 -1.05440 3.14148 -0.00019 0.00017 -3.14150 -3.13855 -0.00234 0.00277 3.13898 3.14149 -0.00008 -0.00003 3.14159 -3.14150 0.00006 0.00001 3.14157 -3.14158 0.00004 -0.00001 -3.14158 0.00000 3.14159 -3.14156 0.00002 -3.14159 0.00001 -0.00002 3.14157 0.00000 3.14159 -3.14158 0.00001 -0.00010 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00017 0.00004 0.00004 0.00002 0.00006 0.00006 0.00014 0.00005 0.00010 0.00011 0.00000 0.00007 0.00005 0.00003 0.00003 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00005 -0.00005 -0.00004 0.00007 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00015 0.00019 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00020 0.00016 -0.00019 0.00017 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00006 0.00010 -0.00010 -0.00039 0.00013 -0.00005 -0.00005 -0.00005 0.00017 -0.00014 -0.00006 -0.00007 -0.00004 -0.00003 0.00008 -0.00023 0.00003 -0.00007 -0.00004 0.00004 0.00004 0.00044 0.00027 -0.00042 0.00034 0.00007 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00011 -0.00024 0.00035 0.00013 -0.00005 -0.00008 0.00018 -0.00019 0.00001 -0.00003 -0.00011 0.00014 -0.00003 0.00022 -0.00018 0.00030 0.00030 0.00022 -0.00017 -0.00015 -0.00047 -0.00001 0.00001 -0.00184 0.00235 0.00000 -0.00012 0.00011 0.00007 0.00015 -0.00015 -0.00006 -0.00250 0.00193 -0.00229 0.00214 0.00010 0.00008 0.00002 -0.00001 -0.00009 -0.00006 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00025 -0.00014 0.00011 0.00045 -0.00023 0.00004 0.00026 0.00012 -0.00019 0.00022 0.00015 0.00019 0.00024 0.00012 0.00002 0.00048 -0.00005 0.00021 0.00015 0.00000 0.00000 -0.00053 -0.00024 0.00067 -0.00051 -0.00017 0.00000 0.00004 -0.00004 0.00010 -0.00005 -0.00004 0.00016 0.00062 -0.00078 -0.00021 0.00022 -0.00001 -0.00031 0.00032 -0.00001 0.00009 0.00016 -0.00025 0.00025 -0.00041 0.00017 -0.00043 -0.00032 -0.00035 0.00012 0.00013 0.00078 0.00000 0.00001 -0.00055 0.00066 0.00000 0.00026 -0.00028 0.00004 0.00004 -0.00003 -0.00004 -0.00073 0.00056 -0.00065 0.00063 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00018 -0.00005 0.00002 0.00007 -0.00009 -0.00001 0.00021 0.00008 -0.00002 0.00008 0.00009 0.00012 0.00021 0.00009 0.00011 0.00024 -0.00002 0.00014 0.00011 0.00003 0.00003 -0.00009 0.00003 0.00026 -0.00016 -0.00010 0.00001 0.00002 -0.00002 0.00011 -0.00009 -0.00002 0.00005 0.00038 -0.00043 -0.00008 0.00017 -0.00009 -0.00012 0.00013 -0.00001 0.00007 0.00005 -0.00012 0.00022 -0.00019 -0.00002 -0.00013 -0.00002 -0.00012 -0.00004 -0.00002 0.00032 -0.00001 0.00001 -0.00239 0.00301 0.00000 0.00014 -0.00016 0.00011 0.00019 -0.00018 -0.00010 -0.00323 0.00249 -0.00295 0.00277 0.00011 0.00008 0.00003 0.00000 -0.00010 -0.00007 -0.00001 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 2.65935 1.86890 2.66711 2.79060 2.37213 2.68595 2.61610 1.93190 2.67840 2.68643 2.66187 2.06992 2.66435 2.06164 2.67553 2.66864 2.07011 2.07315 2.07707 2.08467 2.08467 1.93074 2.00181 2.23174 2.04898 2.00247 2.03978 2.14266 2.10075 2.08761 2.12374 2.07183 2.07181 2.09272 2.11866 2.02943 2.14229 2.11146 2.12619 2.07636 2.08064 2.06855 2.10823 2.10640 2.16524 1.87596 2.24199 1.82788 1.92807 1.92807 1.93721 1.93722 1.90474 3.14159 0.00000 -0.00013 -3.14140 -3.14154 1.05467 -1.05456 -3.14159 0.00000 -0.00001 3.14158 3.14141 0.00015 -0.00018 -3.14143 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000059 0.008049 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693157e-06 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 4 5 5 6 6 7 7 8 9 9 10 12 12 12 8 18 11 12 11 5 11 16 6 7 8 13 9 14 10 10 15 17 19 20 21 1.4074 0.989 1.4114 1.4767 1.2553 1.4213 1.3843 1.0223 1.4174 1.4216 1.4086 1.0953 1.4098 1.0909 1.4158 1.4121 1.0955 1.097 1.0991 1.1031 1.1031 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 2 2 3 2 2 2 19 19 20 1 2 4 4 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 12 12 12 18 12 11 16 16 6 7 7 8 13 13 9 14 14 6 10 10 10 15 15 9 17 17 3 4 4 19 20 21 20 21 21 110.6285 114.6936 127.8544 117.4069 114.7387 116.8705 122.7644 120.3651 119.605 121.6864 118.7086 118.7032 119.882 121.4148 116.2827 122.7347 120.9826 121.8286 118.9593 119.2122 118.5155 120.7897 120.6947 124.0463 107.4955 128.4574 104.7375 110.4718 110.4773 110.9968 110.9956 109.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 12 12 11 11 11 11 11 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 7 7 15 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 11 11 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 10 3 4 19 20 21 6 7 6 7 2 3 2 3 8 13 8 13 9 14 9 14 1 10 1 10 10 15 10 15 9 17 9 17 8 17 8 180.0005 -0.0008 0.1294 -180.1618 -179.9968 60.4204 -60.4124 -180.0063 -0.0109 0.0098 180.0051 180.1743 -0.1339 0.1586 -180.1496 -180.0062 -0.0047 -0.0017 -180.0002 180.0053 0.0037 0.0006 179.9989 180.0007 0.002 -0.0007 -179.9994 0.0002 179.9996 180.0019 0.0013 180.0002 0.0004 -0.0012 -180.001 0.0001 179.9999 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 158.09049999999996 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002902 0.000000 6.608441 2.284730 0.000000 4.803106 2.232669 2.345280 0.000000 3.658683 3.586056 2.973246 1.395135 0.000000 2.386950 4.622948 4.354903 2.416188 1.394949 0.000000 4.150710 4.249823 2.809617 2.416480 1.395010 2.416129 0.000000 1.360953 5.923163 5.304984 3.690810 2.416103 1.395006 2.789757 0.000000 3.658443 5.636636 4.131690 3.690916 2.416138 2.789979 1.394783 2.416111 0.000000 2.386632 6.346830 5.214821 4.184923 2.789788 2.416155 2.415806 1.394968 1.394808 0.000000 6.093133 1.370272 1.224689 1.381091 2.479272 3.723777 2.916310 4.893211 4.310558 5.128295 0.000000 8.364432 1.432573 2.685307 3.561653 4.831442 5.977509 5.239350 7.226697 6.628980 7.505300 2.378223 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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 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 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 1.13223 0.85950 0.94639 0.88121 0.98866 1.18185 1.31677 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0.15060 0.51611 0.24793 0.51457 0.24482 0.51455 0.24485 0.1443 -0.7448 0.0026 0.7587 -47.5634 -70.4525 -72.7898 9.2677 0.0085 0.0034 16.0385 -6.8506 -9.1879 9.2677 0.0085 0.0034 11.6206 2.6614 -0.0050 4.4842 9.8471 0.0764 -6.3517 -1.0856 -0.0061 0.0082 -2076.7463 -477.0119 -79.0826 75.1096 0.1811 43.2084 0.0192 -0.0143 -0.0130 -639.5204 -511.9004 -107.2764 -0.0093 0.0101 -10.9798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991402 0.000000 6.734771 2.356192 0.000000 4.808712 2.254516 2.377717 0.000000 3.699258 3.644075 3.040412 1.421348 0.000000 2.391709 4.627646 4.430549 2.418721 1.417361 0.000000 4.237642 4.403506 2.961893 2.495600 1.421558 2.463087 0.000000 1.407364 5.963705 5.426889 3.715685 2.442434 1.408555 2.831822 0.000000 3.742518 5.790677 4.324175 3.760081 2.435863 2.815170 1.409806 2.430450 0.000000 2.477897 6.471750 5.403071 4.257577 2.837623 2.457959 2.466008 1.415771 1.412058 0.000000 6.133478 1.411363 1.255329 1.384270 2.520161 3.746108 3.041867 4.952438 4.446410 5.254353 0.000000 8.411531 1.476687 2.747678 3.613979 4.922220 6.028354 5.427135 7.319344 6.836858 7.686106 2.431855 0.000000 2.575540 4.611262 4.952474 2.656416 2.199876 1.095289 3.465623 2.160056 3.910153 3.438356 4.038768 6.078248 0.000000 5.328226 4.166130 2.246730 2.745631 2.180877 3.448850 1.090927 3.922717 2.186544 3.457664 2.755673 4.934588 4.367652 0.000000 4.638616 6.521285 4.755698 4.652450 3.426883 3.910635 2.164059 3.423249 1.095465 2.168830 5.126791 7.420862 5.005594 2.508992 0.000000 4.817057 2.275033 3.221233 1.022278 2.098320 2.557532 3.391828 3.962224 4.533975 4.785076 2.036086 3.750162 2.348080 3.755254 5.503908 0.000000 2.748966 7.566700 6.419197 5.354471 3.934610 3.453302 3.458106 2.190391 2.186030 1.096991 6.335248 8.766669 4.342031 4.363443 2.506700 5.862569 0.000000 0.989004 7.860557 7.408963 5.639242 4.421998 3.232913 4.710304 1.984829 3.932920 2.535296 6.918443 9.253215 3.547914 5.788949 4.659010 5.736060 2.384534 0.000000 8.999065 2.052883 3.815241 4.306912 5.693331 6.658801 6.358124 8.010407 7.763523 8.512809 3.317124 1.099078 6.543903 5.953654 8.411348 4.201487 9.605360 9.888451 0.000000 8.726223 2.130023 2.731198 3.975837 5.170594 6.351701 5.505808 7.577841 6.891455 7.829444 2.723406 1.103142 6.498485 4.905640 7.385964 4.247505 8.886208 9.528089 1.814874 0.000000 8.722258 2.130091 2.729611 3.974206 5.167667 6.348414 5.502555 7.573973 6.887621 7.825329 2.723431 1.103142 6.495577 4.902906 7.382095 4.246277 8.881839 9.523850 1.814860 1.797458 0.000000 2.6486794 0.4228416 0.3654899 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= 134 134 134 134 134 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 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= 3758 LenP2D= 13089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.65D-04 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.679795890119 -589.630877784847 0.048918105272 -589.852458602926 -0.221580818079 -589.875255196386 -0.022796593461 -589.941234376788 -0.065979180402 -589.945264827213 -0.004030450424 -589.945570066195 -0.000305238983 -589.945599401064 -0.000029334868 -589.945601926307 -0.000002525244 -589.945678978636 -0.000077052328 -589.945679053967 -0.000000075332 -589.945679095999 -0.000000042032 -589.945679133279 -0.000000037280 -589.945679141971 -0.000000008692 -589.945679142458 -0.000000000487 -589.945679142481 -0.000000000023 -589.945679142474 0.000000000007 -589.945679142 17 5.880434044346e+02 -2.717127452948e+03 8.706611124365e+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. 5.67809669e-02 -2.93031701e-01 1.01199133e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010918271 -0.030609179 -0.000007841 -0.000867596 -0.033209873 0.000008548 -0.005727271 0.046272181 0.000016777 -0.005209916 -0.012802523 -0.000046517 -0.005284369 0.010357084 0.000122095 0.001277503 -0.018534228 -0.000013164 0.004315602 0.029825717 -0.000033850 -0.015132433 0.012677026 -0.000016103 0.004080085 -0.002841034 -0.000026097 0.008487675 0.015096525 0.000013511 0.013834856 -0.024814034 -0.000058835 -0.016850134 0.005058431 0.000043998 0.000945091 -0.006061884 -0.000004730 -0.011521166 -0.003973813 0.000003400 0.000205086 0.005581378 0.000003588 -0.004640054 -0.003975096 -0.000000124 0.008730711 0.001517719 0.000007963 0.015227347 0.003545902 0.000014923 0.000700163 -0.006958845 -0.000003261 -0.001744858 0.006930079 -0.003016909 -0.001744592 0.006918468 0.002992631 0.046272181 0.011609346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.957941550960 -589.957960697686 -0.000019146726 -589.957959439675 0.000001258012 -589.957960949837 -0.000001510162 -589.957960970119 -0.000000020282 -589.957960981713 -0.000000011594 -589.957960982112 -0.000000000399 -589.957960982144 -0.000000000032 -589.957960982134 0.000000000010 -589.957960982 9 5.872262690979e+02 -2.692712272010e+03 8.590026536867e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805852 -18.795740 -18.754756 -14.049640 -10.052851 -9.973236 -9.962772 -9.951575 -9.912061 -9.908548 -9.908465 -9.897889 -1.013658 -0.973287 -0.932476 -0.876636 -0.775043 -0.695790 -0.678886 -0.648347 -0.587853 -0.565389 -0.537567 -0.507406 -0.485185 -0.450276 -0.436629 -0.429606 -0.413489 -0.400282 -0.385625 -0.381511 -0.378166 -0.357785 -0.340730 -0.336018 -0.314337 -0.311182 -0.301966 -0.266946 -0.254953 -0.233335 -0.208605 -0.194294 -0.047083 -0.031860 0.006113 0.028955 0.039945 0.062418 0.091149 0.096932 0.105596 0.132934 0.139363 0.153835 0.157096 0.168332 0.173147 0.185594 0.195181 0.219988 0.223174 0.225196 0.248830 0.266498 0.273678 0.278971 0.288285 0.296353 0.299403 0.314899 0.319264 0.331779 0.354684 0.355240 0.363586 0.378761 0.386071 0.397342 0.405542 0.419152 0.423697 0.431150 0.462432 0.471238 0.499789 0.506935 0.526877 0.559899 0.566582 0.610445 0.624472 0.638335 0.652453 0.684690 0.699637 0.704372 0.716251 0.732243 0.782439 0.792690 0.807913 0.834672 0.851285 0.865046 0.897451 0.914548 0.955275 0.963864 0.999289 1.037836 1.043423 1.053724 1.065310 1.082263 1.118086 1.169045 1.220102 1.300040 1.331786 1.409046 1.458443 1.661909 1.704081 1.715025 22.261086 22.375614 22.504057 22.529076 22.558779 22.635850 22.682438 22.767709 31.488702 41.502832 41.514937 41.532783 29.116648 29.116995 29.117428 22.044498 15.959262 15.957443 15.957535 15.958728 15.955985 15.953482 15.955227 15.954572 2.415299 2.580709 2.783265 2.043342 1.607081 1.682483 1.723419 1.713698 1.663300 1.490843 1.845393 1.510312 1.834883 1.211261 1.662516 1.322282 1.576189 1.953709 1.292630 1.188364 1.813521 1.351002 1.738858 1.461347 2.094598 1.625461 1.925906 1.495330 2.291813 2.466452 1.590388 1.609678 1.741091 1.638603 2.196042 1.540339 2.019225 1.367309 1.544574 1.427122 1.820652 1.660427 1.923824 1.694481 1.475057 1.554300 1.098985 1.551072 2.112898 1.777092 1.133438 1.069809 1.371633 1.276140 1.893062 2.027723 1.950557 1.291639 1.290485 1.565203 1.735728 1.370875 1.417551 1.933632 2.027823 2.078744 1.607265 1.509520 1.856360 2.298888 1.498136 2.217060 2.342058 1.472889 2.169512 2.455709 2.943547 2.056018 2.185736 2.995486 2.590299 2.057444 2.491708 2.696240 2.732134 2.550970 2.641618 2.460661 2.694258 2.547191 2.689060 2.909899 2.894773 3.047666 2.950478 2.809947 2.708952 2.950853 2.799891 2.961900 2.507766 2.691707 2.814930 2.648095 2.689645 2.540644 3.047026 2.771630 2.898467 3.313267 3.448178 5.063033 5.252443 5.067894 57.408473 57.396385 57.391021 57.405195 57.407117 57.394217 57.397576 57.382221 80.072560 105.847880 105.845663 105.844202 5.872262690979D+02 PT541.900S 2017-04-29T00:27:08.000+02:00 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 N C C C C C C C C H H H H H H H H H -0.419287 -0.279740 -0.251398 -0.455783 0.526479 -0.598574 -0.386639 0.381098 -0.200568 -0.467726 0.250825 -0.510426 0.249906 0.308716 0.230858 0.329274 0.219010 0.356803 0.235957 0.240614 0.240603 0.00000 -9.97324 -9.96277 -9.95158 -9.91206 -9.90855 -9.90847 -9.89789 -1.01366 -0.97329 -0.93248 -0.87664 -0.77504 -0.69579 -0.67889 -0.64835 -0.58785 -0.56539 -0.53757 -0.50741 -0.48518 -0.45028 -0.43663 -0.42961 -0.41349 -0.40028 -0.38562 -0.38151 -0.37817 -0.35778 -0.34073 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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 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 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 1.13231 0.85944 0.94835 0.90001 0.98237 1.15305 1.31865 0.20311 0.41123 0.53431 1.13238 0.85935 0.94856 0.88792 0.96711 1.16071 1.29318 0.17560 0.39665 0.49202 1.13252 0.85919 0.97416 0.85408 1.28497 1.03186 1.06728 0.42940 0.22878 0.40643 1.15907 0.83120 0.82053 0.73669 0.96072 0.99282 1.18576 0.10851 0.18795 0.47606 1.17441 0.81412 0.76804 0.29491 0.81999 0.94195 0.80270 -0.10281 -0.23814 0.20245 1.17425 0.81414 0.74086 0.56062 0.89743 0.92794 0.83181 0.16810 0.18959 0.27000 1.17431 0.81414 0.74696 0.55663 0.94419 0.90247 0.79186 0.10079 0.11523 0.24704 1.17448 0.81404 0.77796 0.30328 0.84932 0.87005 0.80377 -0.07039 -0.06789 0.19680 1.17442 0.81412 0.75700 0.52256 0.91354 0.94044 0.74626 -0.06341 0.11753 0.24322 1.17431 0.81420 0.74283 0.53680 0.92779 0.89101 0.82151 0.18243 0.05256 0.28399 1.17451 0.81436 0.80038 0.14544 0.83454 0.84734 0.78827 0.09026 0.07929 0.16112 1.17437 0.81434 0.75165 0.66905 0.69826 0.94961 0.98034 0.07447 0.17645 0.20494 0.51056 0.24030 0.50655 0.19339 0.51551 0.25886 0.48964 0.17622 0.51289 0.26522 0.48456 0.15984 0.51329 0.25360 0.51037 0.24753 0.51036 0.24750 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 N C C C C C C C C H H H H H H H H H -0.442824 -0.313474 -0.268678 -0.459300 0.522373 -0.574720 -0.393626 0.348575 -0.165689 -0.427433 0.264476 -0.493481 0.249139 0.300054 0.225632 0.334144 0.221888 0.355593 0.233114 0.242099 0.242140 0.00000 2.15011162e-01 -3.33997825e-01 9.86766868e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5465 -0.8489 0.0025 1.0096 -46.2383 -70.9762 -73.4102 9.0236 0.0021 0.0064 17.3033 -7.4346 -9.8687 9.0236 0.0021 0.0064 20.8279 0.3275 0.0565 6.5020 0.5886 0.1721 -6.2627 -2.5024 0.0187 0.0130 -2087.1630 -515.6049 -80.2207 44.5135 -0.2278 38.4544 0.0666 -0.3306 0.0193 -649.5759 -530.6983 -114.0532 -0.0600 -0.1398 -15.0033 0 -589.957961 6.384E-9 1.143E-4 12.8645813,-5.5274716,-7.3371097,6.7088318,0.0015649,0.0047456 C01 [X(C8H9N1O3)] 0.2150112 -0.3339978 0.0009868 @ -0.000115156 0.000048449 -0.000000381 -0.000001909 -0.000036857 -0.000173617 0.000049791 -0.000023001 -0.000255030 0.000181330 -0.000011876 -0.000159838 -0.000037220 -0.000028177 -0.000047841 -0.000004275 0.000046280 -0.000002249 -0.000140499 -0.000118563 -0.000001490 0.000183589 -0.000154009 0.000010914 0.000040524 0.000147316 0.000003213 -0.000004753 -0.000002301 -0.000000944 -0.000204003 0.000134528 0.000665659 0.000047562 0.000041810 -0.000033431 -0.000017463 -0.000054364 -0.000003427 -0.000001345 0.000068259 0.000001133 0.000012317 -0.000002548 0.000000157 -0.000016359 -0.000041831 -0.000002796 0.000062404 0.000028154 -0.000000907 0.000014056 -0.000008259 -0.000000120 -0.000035375 -0.000037305 -0.000005345 -0.000019913 0.000002449 -0.000032192 0.000006697 0.000001845 0.000038531 158.09049999999996 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000026181 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21936.inp" -scrdir="/scratch/" chk=000026181-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 000026181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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| 0.000666 0.000114 0.007575 0.002462 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.655417e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 656.5253674850 138 324 138 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 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 0 158.09049999999996 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.991403 0.000000 6.734771 2.356192 0.000000 4.808712 2.254516 2.377717 0.000000 3.699258 3.644076 3.040412 1.421348 0.000000 2.391710 4.627646 4.430549 2.418720 1.417361 0.000000 4.237642 4.403506 2.961893 2.495600 1.421557 2.463087 0.000000 1.407364 5.963705 5.426889 3.715685 2.442434 1.408556 2.831823 0.000000 3.742518 5.790678 4.324176 3.760082 2.435863 2.815171 1.409807 2.430451 0.000000 2.477897 6.471750 5.403070 4.257577 2.837623 2.457959 2.466008 1.415771 1.412057 0.000000 6.133478 1.411364 1.255328 1.384270 2.520161 3.746108 3.041867 4.952439 4.446410 5.254352 0.000000 8.411532 1.476687 2.747678 3.613980 4.922220 6.028354 5.427135 7.319345 6.836858 7.686106 2.431855 0.000000 2.575541 4.611263 4.952474 2.656416 2.199876 1.095289 3.465623 2.160057 3.910153 3.438357 4.038768 6.078248 0.000000 5.328225 4.166130 2.246729 2.745631 2.180877 3.448850 1.090927 3.922717 2.186544 3.457664 2.755672 4.934588 4.367652 0.000000 4.638616 6.521285 4.755698 4.652449 3.426883 3.910636 2.164059 3.423249 1.095464 2.168830 5.126790 7.420862 5.005594 2.508991 0.000000 4.817057 2.275033 3.221233 1.022278 2.098320 2.557531 3.391828 3.962224 4.533976 4.785076 2.036086 3.750162 2.348080 3.755254 5.503908 0.000000 2.748966 7.566700 6.419196 5.354471 3.934610 3.453302 3.458106 2.190391 2.186029 1.096991 6.335247 8.766669 4.342032 4.363442 2.506700 5.862569 0.000000 0.989003 7.860557 7.408962 5.639242 4.421998 3.232913 4.710304 1.984829 3.932920 2.535297 6.918442 9.253215 3.547914 5.788949 4.659010 5.736060 2.384535 0.000000 8.999066 2.052882 3.815241 4.306912 5.693331 6.658801 6.358124 8.010408 7.763524 8.512809 3.317125 1.099078 6.543903 5.953654 8.411348 4.201487 9.605360 9.888451 0.000000 8.726223 2.130023 2.731198 3.975837 5.170594 6.351701 5.505808 7.577841 6.891456 7.829444 2.723406 1.103142 6.498485 4.905640 7.385963 4.247505 8.886207 9.528089 1.814874 0.000000 8.722258 2.130092 2.729611 3.974207 5.167667 6.348414 5.502555 7.573973 6.887621 7.825329 2.723431 1.103141 6.495577 4.902906 7.382094 4.246277 8.881839 9.523850 1.814861 1.797458 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,9,7,10,6,5,8,11,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s5;s1s6;s7;s8s9;s2s3s4;s2;s6;s7;s9;s4;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6486793 0.4228415 0.3654899 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= 3758 LenP2D= 13089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.65D-04 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.702247813298 -589.606701433492 0.095546379806 -589.854900482366 -0.248199048874 -589.883402200775 -0.028501718409 -589.949669755955 -0.066267555180 -589.957324353493 -0.007654597538 -589.957864332033 -0.000539978540 -589.957902430561 -0.000038098528 -589.957908030578 -0.000005600016 -589.957961949075 -0.000053918497 -589.957961917176 0.000000031899 -589.957962030656 -0.000000113480 -589.957962043326 -0.000000012670 -589.957962051802 -0.000000008476 -589.957962052581 -0.000000000779 -589.957962052596 -0.000000000015 -589.957962052615 -0.000000000018 -589.957962053 17 5.872262599649e+02 -2.692712206874e+03 8.590026173717e+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= 6.27D-15 1.52D-09 XBig12= 3.25D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 7.88D+01 2.11D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 4.75D-01 1.05D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 4.02D-04 2.90D-03. 49 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 6.12D-08 2.88D-05. 6 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 3.98D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 8.24D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.898 1.150 105.362 0.024 0.014 47.551 282.339 -8.921 231.993 0.081 0.068 68.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631S 2017-04-29T00:29:53.000+02:00 -18.80585 -18.79574 -18.75476 -14.04964 -10.05285 -9.97324 -9.96277 -9.95158 -9.91206 -9.90855 -9.90847 -9.89789 -1.01366 -0.97329 -0.93248 -0.87664 -0.77504 -0.69579 -0.67889 -0.64835 -0.58785 -0.56539 -0.53757 -0.50741 -0.48518 -0.45028 -0.43663 -0.42961 -0.41349 -0.40028 -0.38562 -0.38151 -0.37817 -0.35779 -0.34073 -0.33602 -0.31434 -0.31118 -0.30197 -0.26695 -0.25495 -0.23333 -0.20861 -0.19429 -0.04708 -0.03186 0.00611 0.02896 0.03995 0.06242 0.09115 0.09693 0.10560 0.13293 0.13936 0.15384 0.15710 0.16833 0.17315 0.18559 0.19518 0.21999 0.22317 0.22520 0.24883 0.26649 0.27368 0.27897 0.28828 0.29635 0.29940 0.31490 0.31926 0.33178 0.35468 0.35524 0.36358 0.37876 0.38607 0.39734 0.40553 0.41915 0.42370 0.43115 0.46243 0.47124 0.49979 0.50694 0.52688 0.55990 0.56658 0.61044 0.62447 0.63834 0.65245 0.68469 0.69964 0.70437 0.71625 0.73224 0.78244 0.79269 0.80791 0.83467 0.85128 0.86505 0.89745 0.91455 0.95527 0.96386 0.99929 1.03784 1.04342 1.05372 1.06531 1.08226 1.11808 1.16905 1.22010 1.30004 1.33179 1.40905 1.45844 1.66191 1.70408 1.71503 22.26109 22.37561 22.50406 22.52908 22.55878 22.63585 22.68244 22.76771 31.48870 41.50283 41.51494 41.53278 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 N C C C C C C C C H H H H H H H H H -0.442824 -0.313474 -0.268675 -0.459301 0.522366 -0.574720 -0.393617 0.348577 -0.165687 -0.427435 0.264470 -0.493483 0.249139 0.300053 0.225632 0.334144 0.221888 0.355593 0.233114 0.242100 0.242141 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 N C C C C C C C C -0.087231 -0.313474 -0.268675 -0.125156 0.522366 -0.325582 -0.093564 0.348577 0.059945 -0.205547 0.264470 0.223872 0.00000 2.13951239e-01 -3.34677459e-01 9.08249193e-04 1.69897956e+02 1.14993272e+00 1.05362257e+02 2.38575240e-02 1.38625004e-02 4.75505947e+01 -9.5881 -1.4103 -0.0010 -0.0007 -0.0006 5.4887 52.2304 66.9088 75.2754 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 52.2159 66.8898 75.2670 117.9213 150.7477 226.7889 252.6170 255.5312 282.6687 345.6830 353.8604 424.8881 453.2768 515.2026 594.7512 613.8146 651.8025 667.9012 686.8902 702.8588 757.9623 773.9939 863.0229 879.4382 888.6825 932.8785 974.9752 981.7644 1041.5352 1091.1304 1120.0011 1142.0460 1146.7767 1167.2170 1178.5943 1210.0883 1282.3391 1319.7760 1391.3583 1425.9936 1451.0310 1452.3924 1469.9662 1485.9476 1532.9149 1602.0371 1636.1040 1673.1808 3002.4699 3102.4222 3123.5647 3146.0474 3148.8284 3152.4057 3198.0034 3544.8040 3587.1449 2.7919 4.7451 1.4212 4.5102 3.3383 4.7053 4.3351 4.7679 7.9712 5.5829 1.1052 4.0486 2.9573 7.2228 3.0448 6.3912 1.5738 6.1148 2.0106 4.8701 7.1804 1.4093 1.6799 1.4154 6.1256 4.7310 1.3013 6.2262 4.5853 1.6145 1.2552 1.3907 1.6762 2.0249 1.2114 1.5167 2.2986 1.6587 5.9307 1.2209 2.2396 1.0492 1.0726 2.8159 2.3828 5.3661 6.2102 8.2901 1.0299 1.1047 1.0884 1.1042 1.0926 1.0945 1.0950 1.0761 1.0661 0.0045 0.0125 0.0047 0.0370 0.0447 0.1426 0.1630 0.1834 0.3753 0.3931 0.0815 0.4306 0.3580 1.1296 0.6346 1.4188 0.3939 1.6072 0.5589 1.4175 2.4305 0.4974 0.7372 0.6450 2.8503 2.4258 0.7288 3.5358 2.9306 1.1325 0.9277 1.0687 1.2988 1.6254 0.9915 1.3085 2.2270 1.7023 6.7645 1.4628 2.7783 1.3040 1.3655 3.6633 3.2989 8.1144 9.7944 13.6739 5.4700 6.2648 6.2566 6.4394 6.3828 6.4085 6.5983 7.9665 8.0821 0.0000 6.2269 1.3971 2.5946 4.0988 1.4145 10.2740 13.6092 10.4321 6.5630 146.5126 9.5949 6.1184 1.6709 3.8918 3.4288 42.9062 12.9143 38.0186 54.6584 12.8149 51.3051 50.2008 17.6538 31.1801 86.1528 4.0452 1.9114 93.6993 27.1968 0.2504 249.7761 145.3846 166.7851 64.5757 21.8895 83.5773 36.6654 109.6062 6.9133 103.1596 13.5996 19.4831 126.4238 334.5082 97.3622 227.8872 215.2114 47.9874 29.6754 11.7799 18.2020 14.6948 7.4068 5.5210 33.2928 39.9448 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.15 0.00 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