Gaussian 09 GINC-KIMIK2073 CBGUSER 000133703 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.11239999999998 1 1 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15058.inp" -scrdir="/scratch/" chk=000133703.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 000133703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 5 5 5 6 7 7 8 8 9 9 10 11 12 6 12 16 3 10 19 4 6 7 9 8 10 13 11 14 12 15 11 17 18 1.3768 1.3691 1.0106 1.4347 1.4127 1.014 1.0875 1.3966 1.409 1.4229 1.3992 1.3996 1.0857 1.3978 1.0848 1.3759 1.0814 1.3934 1.088 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 3 3 10 6 6 7 1 1 5 5 5 10 6 6 11 5 5 12 2 2 7 8 8 10 1 1 9 1 1 1 2 2 2 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 16 16 10 19 19 7 9 9 5 8 8 10 13 13 11 14 14 12 15 15 7 11 11 10 17 17 9 18 18 110.175 124.8593 124.9657 122.2085 120.7771 117.0144 118.7669 107.0665 134.1667 107.1117 130.2302 122.6581 119.2012 118.9009 121.8979 117.5552 121.456 120.9888 107.7205 126.8745 125.4051 119.5203 119.7003 120.7794 121.0392 118.6289 120.3319 107.9264 120.6151 131.4586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 2 2 3 3 4 4 9 9 -1 -2 180.9775 estimate D2E/DX2|estimate D2E/DX2 179.9942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 12 12 16 16 6 6 16 16 3 3 19 19 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 6 6 14 14 5 5 15 15 2 2 7 7 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 12 12 12 12 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 5 8 5 8 9 18 9 18 7 11 7 11 1 8 1 8 10 13 10 13 12 15 12 15 11 14 11 14 2 11 2 11 10 17 10 17 1 18 1 18 8 17 8 17 -0.0061 -179.9933 179.9954 0.0082 0.0132 -179.9939 -179.9883 0.0045 0.0051 179.9629 179.9086 -0.1336 -179.993 -0.0046 -0.0031 179.9853 -0.0189 179.992 179.9946 0.0054 0.011 179.9978 179.9987 -0.0145 -179.9918 -0.0102 0.0228 -179.9957 179.9813 0.0239 -0.0299 -179.9873 -0.0177 179.9926 -179.9993 0.011 -0.0147 179.9934 179.9982 0.0064 -179.9626 0.0269 -0.0053 179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3512 LenP2D= 12669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.67D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00747 0.01784 0.01960 0.02023 0.02040 0.02061 0.02073 0.02083 0.02103 0.02154 0.02176 0.02284 0.02438 0.03332 0.04878 0.07423 0.14101 0.14616 0.15632 0.16001 0.16009 0.16038 0.16058 0.21038 0.21751 0.22268 0.23690 0.23797 0.24659 0.26486 0.34268 0.35063 0.35346 0.35629 0.35885 0.36130 0.38281 0.40090 0.41497 0.41938 0.43217 0.45361 0.45653 0.46065 0.46362 0.47240 0.47683 0.50054 0.57512 1.23289 RFO step: Lambda=-5.17890804D-07. 1 2 3 0.00115934 0.00000228 0.00000000 0.00000262 0.00000154 0.00000154 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 D43 D44 2.62178 2.65417 1.92804 2.49099 2.74430 1.94689 2.22129 2.74469 2.66580 2.73297 2.67087 2.67124 2.07071 2.65519 2.06744 2.63109 2.05540 2.69540 2.06918 2.05633 1.91392 2.19119 2.17807 2.12571 2.00309 2.12977 2.07893 1.87285 2.33137 1.86322 2.27924 2.14072 2.04458 2.10991 2.12840 2.05820 2.12842 2.09656 1.86469 2.22142 2.19708 2.08056 2.03893 2.16370 2.07984 2.09620 2.10713 1.91010 2.10962 2.26346 2.97779 3.00187 0.00011 3.13844 -3.14073 -0.00240 -0.00154 -3.14038 3.13931 0.00046 -0.81670 2.32364 2.57390 -0.56895 3.13557 -0.00308 0.00128 -3.13736 -0.00037 -3.11640 3.13159 0.01556 -0.00219 3.13863 -3.13497 0.00586 3.13475 -0.00404 -0.01056 3.13384 -3.12479 0.01815 -0.00905 3.13389 0.02700 -3.11880 -3.11734 0.02004 0.00230 3.14083 -3.13854 -0.00001 3.11062 -0.02674 -0.03230 3.11353 0.00008 -0.00020 -0.00003 -0.00025 0.00001 -0.00003 0.00020 -0.00016 0.00006 -0.00001 -0.00001 0.00004 -0.00005 0.00007 -0.00003 -0.00003 -0.00003 -0.00014 -0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00003 0.00004 0.00001 -0.00005 0.00009 -0.00011 0.00002 -0.00005 0.00002 0.00003 -0.00006 0.00007 -0.00001 0.00012 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00027 -0.00029 0.00000 -0.00134 0.00066 0.00010 0.00004 -0.00012 0.00023 -0.00007 -0.00008 -0.00018 -0.00002 0.00021 -0.00001 0.00013 -0.00002 -0.00016 0.00001 0.00003 0.00009 -0.00016 0.00007 -0.00005 0.00057 -0.00018 0.00001 0.00007 -0.00008 -0.00012 0.00007 0.00005 -0.00019 -0.00021 0.00040 0.00002 0.00014 -0.00016 0.00000 0.00015 -0.00015 0.00029 -0.00061 0.00032 -0.00021 -0.00001 0.00022 -0.00004 0.00030 -0.00026 0.00303 0.00107 -0.00049 -0.00008 -0.00032 0.00009 0.00010 0.00017 -0.00007 0.00000 0.00147 0.00193 -0.00042 0.00004 0.00060 0.00024 0.00068 0.00031 0.00014 0.00036 0.00004 0.00026 -0.00062 -0.00037 -0.00053 -0.00028 -0.00079 -0.00044 -0.00033 0.00002 0.00006 -0.00043 -0.00017 -0.00066 0.00005 0.00007 -0.00030 -0.00028 0.00033 0.00025 0.00008 0.00001 -0.00013 -0.00016 0.00034 0.00032 0.00012 -0.00026 -0.00004 -0.00026 0.00017 -0.00003 -0.00005 -0.00018 0.00009 -0.00007 -0.00007 0.00000 -0.00006 0.00009 -0.00003 0.00004 -0.00003 -0.00021 -0.00006 -0.00002 0.00006 -0.00012 0.00006 -0.00015 0.00041 0.00020 -0.00007 -0.00003 0.00010 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00006 0.00000 -0.00006 0.00007 0.00003 -0.00010 -0.00005 0.00003 0.00003 -0.00008 0.00004 0.00004 -0.00008 0.00013 -0.00005 0.00082 0.00131 0.00138 0.00082 0.00055 -0.00001 -0.00133 -0.00078 -0.00050 0.00004 -0.00143 -0.00097 -0.00376 -0.00330 -0.00080 -0.00030 -0.00093 -0.00043 0.00021 0.00002 0.00039 0.00019 0.00015 0.00023 -0.00002 0.00006 0.00088 0.00049 0.00025 -0.00014 0.00041 -0.00009 0.00060 0.00011 -0.00011 0.00014 0.00026 0.00051 0.00070 0.00009 0.00062 0.00001 -0.00044 -0.00070 0.00004 -0.00021 0.00039 -0.00055 -0.00004 -0.00160 0.00084 0.00006 -0.00001 -0.00031 0.00032 -0.00014 -0.00015 -0.00018 -0.00008 0.00030 -0.00004 0.00017 -0.00005 -0.00037 -0.00005 0.00001 0.00015 -0.00029 0.00013 -0.00019 0.00098 0.00002 -0.00006 0.00004 0.00002 -0.00015 0.00007 0.00007 -0.00015 -0.00022 0.00037 0.00009 0.00013 -0.00022 0.00007 0.00018 -0.00025 0.00024 -0.00058 0.00035 -0.00028 0.00003 0.00026 -0.00013 0.00043 -0.00031 0.00385 0.00238 0.00089 0.00075 0.00023 0.00008 -0.00123 -0.00061 -0.00057 0.00005 0.00004 0.00096 -0.00417 -0.00326 -0.00019 -0.00006 -0.00026 -0.00012 0.00035 0.00037 0.00043 0.00045 -0.00047 -0.00014 -0.00055 -0.00022 0.00008 0.00006 -0.00009 -0.00011 0.00047 -0.00051 0.00043 -0.00055 -0.00007 0.00021 -0.00004 0.00023 0.00103 0.00034 0.00070 0.00002 -0.00058 -0.00086 0.00038 0.00010 2.62217 2.65362 1.92800 2.48939 2.74513 1.94695 2.22128 2.74439 2.66612 2.73283 2.67073 2.67106 2.07063 2.65549 2.06740 2.63127 2.05535 2.69503 2.06913 2.05634 1.91408 2.19091 2.17820 2.12551 2.00407 2.12980 2.07887 1.87289 2.33139 1.86307 2.27931 2.14080 2.04443 2.10969 2.12877 2.05829 2.12855 2.09634 1.86475 2.22160 2.19683 2.08080 2.03834 2.16404 2.07956 2.09623 2.10739 1.90998 2.11005 2.26315 2.98164 3.00425 0.00101 3.13918 -3.14050 -0.00232 -0.00277 -3.14100 3.13874 0.00051 -0.81666 2.32459 2.56972 -0.57221 3.13537 -0.00314 0.00103 -3.13749 -0.00002 -3.11603 3.13202 0.01601 -0.00266 3.13849 -3.13551 0.00564 3.13483 -0.00398 -0.01064 3.13373 -3.12433 0.01763 -0.00862 3.13334 0.02694 -3.11859 -3.11738 0.02028 0.00332 3.14117 -3.13784 0.00000 3.11004 -0.02760 -0.03192 3.11364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000056 0.005941 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.299141e-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 1 2 2 2 3 5 5 5 6 7 7 8 8 9 9 10 11 12 6 12 16 3 10 19 4 6 7 9 8 10 13 11 14 12 15 11 17 18 1.3874 1.4045 1.0203 1.3182 1.4522 1.0302 1.1755 1.4524 1.4107 1.4462 1.4134 1.4136 1.0958 1.4051 1.094 1.3923 1.0877 1.4263 1.095 1.0882 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 6 6 12 3 3 10 6 6 7 1 1 5 5 5 10 6 6 11 5 5 12 2 2 7 8 8 10 1 1 9 1 1 1 2 2 2 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 16 16 10 19 19 7 9 9 5 8 8 10 13 13 11 14 14 12 15 15 7 11 11 10 17 17 9 18 18 109.6597 125.5462 124.7941 121.794 114.7684 122.0271 119.114 107.3063 133.5779 106.7544 130.5909 122.6545 117.1459 120.8892 121.9481 117.9264 121.9495 120.1238 106.8386 127.2777 125.8836 119.2074 116.822 123.9706 119.1663 120.1034 120.7299 109.4408 120.8723 129.6866 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A31 2 3 4 9 -1 170.6148 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 16 16 6 6 16 16 3 3 19 19 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 6 6 14 14 5 5 15 15 2 2 7 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 12 12 12 12 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 5 8 5 8 9 18 9 18 7 11 7 11 1 8 1 8 10 13 10 13 12 15 12 15 11 14 11 14 2 11 2 11 10 17 10 17 1 18 1 18 8 17 8 0.0064 179.8193 -179.9505 -0.1376 -0.088 -179.9308 179.8692 0.0265 -46.7936 133.1345 147.4734 -32.5985 179.6547 -0.1766 0.0735 -179.7577 -0.0211 -178.5566 179.4269 0.8914 -0.1256 179.8303 -179.6205 0.3355 179.608 -0.2314 -0.6048 179.5558 -179.0375 1.0398 -0.5187 179.5587 1.5471 -178.6941 -178.6104 1.1484 0.1315 179.9561 -179.8253 -0.0007 178.2252 -1.5321 -1.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.532226 0.000000 6.364132 1.434662 0.000000 7.136127 2.522097 1.087525 0.000000 2.230994 3.713929 4.275965 4.956239 0.000000 1.376760 4.176588 5.092452 5.936389 1.396564 0.000000 3.557605 2.429552 2.866949 3.578835 1.409039 2.414496 0.000000 2.518289 3.714579 4.922139 5.912710 2.453019 1.399250 2.830306 0.000000 2.219703 5.027605 5.369149 5.869190 1.422925 2.267493 2.608449 3.611641 0.000000 4.121540 1.412666 2.492859 3.492691 2.422467 2.763942 1.399551 2.429776 3.812451 0.000000 3.722937 2.426437 3.755065 4.807295 2.800215 2.391927 2.428181 1.397797 4.193834 1.393366 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-0.00553 0.13970 -0.00013 -0.00156 0.07972 0.46935 -0.02037 0.00052 0.12756 0.37358 0.15028 -0.00178 0.00608 0.17428 -0.00150 0.08438 -0.80315 -0.19994 0.00041 -0.00055 -0.27088 0.00048 0.54726 0.12148 0.00082 0.67442 -0.08648 -0.10935 -1.04527 0.67796 0.53428 1.18030 -0.17632 2.80972 -0.92538 -1.11330 -0.51274 0.45196 0.16731 -0.34817 -0.11767 -0.39424 0.02369 0.48223 0.08066 0.32339 -0.16899 -0.43687 0.10834 0.35811 -0.38052 -0.14656 -0.72698 -0.62092 -0.02840 -0.02769 -0.00089 -0.00742 0.01699 -0.03156 -0.00058 -0.02704 -0.05321 0.04560 -0.01402 -0.03422 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.15909 0.83113 0.83274 0.70388 0.99674 1.00726 1.14319 0.13420 0.11778 0.43939 1.15927 0.83099 0.83734 0.75638 0.93912 0.83883 1.25389 0.13995 0.13673 0.43739 1.15947 0.83075 0.88918 0.44231 0.98741 0.98556 1.03993 0.17710 0.07699 0.25745 1.16066 0.82918 0.98672 0.86066 0.80361 0.91472 0.92169 0.10209 0.11200 0.16002 1.17426 0.81391 0.76005 0.38313 0.92837 0.92374 0.80359 -0.14230 -0.18808 0.20874 1.17426 0.81391 0.76482 0.28776 0.83249 0.96793 0.83117 -0.00512 -0.07847 0.19066 1.17426 0.81403 0.74299 0.57743 0.93465 0.91249 0.80682 0.22754 0.13601 0.24633 1.17432 0.81414 0.75202 0.52691 0.91716 0.94579 0.77525 0.06967 0.10226 0.21648 1.17424 0.81415 0.74393 0.53087 0.88341 0.95398 0.83154 0.02078 0.17733 0.24611 1.17427 0.81408 0.76690 0.25807 0.74233 0.98460 0.89456 -0.13051 -0.33301 0.21215 1.17426 0.81417 0.74493 0.55488 0.91939 0.91779 0.82235 0.15342 0.06158 0.25314 1.17438 0.81416 0.76998 0.45283 0.99485 0.81021 0.79475 0.13148 0.04230 0.21338 0.51693 0.23522 0.51295 0.21875 0.51209 0.20769 0.49181 0.16741 0.51390 0.23790 0.51101 0.20449 0.46987 0.12180 -4.6302 2.3844 0.0022 5.2081 -8.0913 -49.7972 -71.1902 -2.4296 -0.0141 0.0035 34.9349 -6.7709 -28.1640 -2.4296 -0.0141 0.0035 -28.3742 12.3480 -0.0041 -3.3066 18.9420 0.0203 -11.0581 -2.3116 0.0065 -0.0263 -1302.7858 -527.0761 -72.9943 -32.5317 -0.1460 -13.0525 0.0003 0.0175 0.0061 -360.8275 -379.2895 -131.2247 0.0373 -0.0362 13.5593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.578914 0.000000 6.364432 1.318175 0.000000 7.094729 2.480105 1.175455 0.000000 2.279511 3.743565 4.347920 4.984143 0.000000 1.387388 4.213683 5.057591 5.868788 1.452429 0.000000 3.606040 2.471942 2.988397 3.653153 1.410680 2.468474 0.000000 2.544438 3.743829 4.766018 5.742449 2.514445 1.413366 2.901720 0.000000 2.283192 5.083565 5.535858 5.990380 1.446225 2.334706 2.625702 3.688630 0.000000 4.127436 1.452220 2.421502 3.424618 2.409935 2.762327 1.413557 2.441731 3.825388 0.000000 3.756635 2.452078 3.551265 4.617695 2.855189 2.414937 2.507150 1.405064 4.268682 1.426345 0.000000 1.404524 6.002220 6.602681 7.158746 2.279626 2.282256 3.675259 3.669635 1.392315 4.612442 4.645981 0.000000 4.465225 2.723079 2.835889 3.205611 2.185838 3.473042 1.095774 3.997221 2.972148 2.199570 3.499951 4.245415 0.000000 2.897722 4.621160 5.681779 6.690111 3.511922 2.197961 3.995735 1.094042 4.530034 3.438279 2.171194 4.223662 5.091165 0.000000 3.331913 5.525621 5.786629 6.059115 2.275981 3.392476 3.081425 4.701842 1.087673 4.439928 5.120686 2.212885 3.036591 5.590086 0.000000 1.020275 6.335168 7.187059 7.966769 3.269366 2.147476 4.542257 2.910319 3.260221 4.890833 4.271500 2.156172 5.450171 2.875844 4.271804 0.000000 4.691426 2.665016 3.776208 4.894219 3.949666 3.415623 3.488644 2.171738 5.362159 2.197620 1.094963 5.684274 4.391759 2.503395 6.212010 5.068559 0.000000 2.173765 7.083852 7.653428 8.159085 3.349072 3.305000 4.726623 4.647354 2.248919 5.699931 5.702016 1.088161 5.211583 5.070691 2.725084 2.546902 6.720556 0.000000 6.198368 1.030250 1.984165 3.108152 4.547470 4.818539 3.365978 4.111845 5.925418 2.181108 2.736959 6.753914 3.669143 4.832794 6.422498 6.867676 2.569626 7.838704 0.000000 2.3350175 0.5648378 0.4657854 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3510 LenP2D= 12633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -526.729795002024 -524.618991694114 2.110803307910 -525.633291326026 -1.014299631911 -526.905454474351 -1.272163148325 -526.921248810645 -0.015794336294 -526.985453054949 -0.064204244304 -526.993715972106 -0.008262917157 -526.998495878587 -0.004779906481 -526.998630753994 -0.000134875407 -526.998662636619 -0.000031882625 -526.998668228420 -0.000005591801 -526.998610847945 0.000057380475 -526.998610061687 0.000000786258 -526.998611054380 -0.000000992693 -526.998611092223 -0.000000037843 -526.998611123926 -0.000000031703 -526.998611129484 -0.000000005558 -526.998611129628 -0.000000000144 -526.998611129668 -0.000000000040 -526.998611129667 0.000000000001 -526.998611130 20 5.252258391135e+02 -2.459125606801e+03 7.837757670907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82166603e+00 9.38101232e-01 8.57578491e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011038139 0.027057581 0.000005989 -0.040504496 -0.063383997 -0.000026660 0.170892037 0.260867978 0.000101209 -0.126536815 -0.179390996 -0.000058211 -0.026489805 -0.020828930 -0.000013142 0.015704260 0.031205380 -0.000027858 0.004041434 -0.009311106 0.000030348 -0.001220539 0.000108844 0.000038017 -0.006479764 -0.029122146 0.000030927 0.015779386 -0.043075273 -0.000053893 -0.000480009 0.031899313 -0.000018910 0.008182428 -0.011793111 -0.000022930 -0.004358446 -0.006865952 0.000003897 0.000883507 0.006331123 -0.000003522 -0.000927610 -0.004405311 0.000000849 0.005970484 0.005408651 0.000002239 -0.002080746 0.006455631 -0.000003468 0.003064653 -0.004482928 -0.000000511 -0.026478098 0.003325248 0.000015631 0.260867978 0.052918289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -527.041458074936 -527.041544326800 -0.000086251864 -527.041347543010 0.000196783790 -527.041531997089 -0.000184454079 -527.041550580182 -0.000018583093 -527.041551136190 -0.000000556007 -527.041497128561 0.000054007629 -527.041497333829 -0.000000205269 -527.041497217129 0.000000116700 -527.041497327750 -0.000000110621 -527.041497340922 -0.000000013172 -527.041497342051 -0.000000001129 -527.041497342227 -0.000000000176 -527.041497342239 -0.000000000012 -527.041497342240 -0.000000000002 -527.041497342 15 5.245218170174e+02 -2.446168426519e+03 7.778019460703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -14.373698 -14.322273 -14.314851 -14.190872 -10.127301 -10.093490 -10.075528 -10.075481 -10.069147 -10.065014 -10.062763 -10.035025 -1.267541 -1.135183 -1.045970 -0.942186 -0.871952 -0.861636 -0.820779 -0.797465 -0.753494 -0.711806 -0.684535 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22.620273 30.964171 31.237919 31.281227 31.351069 22.042457 22.048174 22.046992 22.044912 15.956932 15.954175 15.954110 15.956611 15.955366 15.955272 15.953734 15.954712 2.405676 2.208719 1.828268 1.644643 1.798885 1.664865 1.646577 1.791279 1.596369 1.578223 1.482857 1.635783 1.708756 1.357239 1.910270 2.078564 1.443943 1.420753 1.284121 1.195768 1.342713 1.460472 1.516929 1.526963 1.413049 1.508294 1.151659 1.480132 1.355689 2.283218 2.390539 1.579149 1.928868 2.340590 1.622393 2.070880 1.291997 1.465079 1.787561 1.414262 1.331922 1.127865 1.945280 1.366776 1.395976 1.277857 1.669775 1.021973 1.638466 1.648995 1.332969 1.214093 1.641890 1.448157 1.396103 1.407645 1.514325 1.757769 2.208071 1.718716 1.723165 1.559291 1.683008 1.578759 1.885179 2.019549 1.941605 2.250914 1.682164 2.097092 2.157282 1.761579 1.976368 1.714805 1.946876 2.007739 2.007623 2.137327 1.934513 2.554788 2.120033 2.938302 2.792711 2.897525 2.768030 2.064211 2.904965 2.369032 2.619486 2.171334 2.654039 2.837317 2.698036 2.738004 2.787204 2.896467 2.838086 2.950146 2.896546 3.109257 3.384957 2.666342 2.574716 2.737208 3.615472 2.849718 3.038643 3.267657 3.281844 3.774713 57.411597 57.399666 57.411935 57.405160 57.399243 57.397634 57.392809 57.380248 80.092873 80.056209 80.061202 80.072381 5.245218170174D+02 PT2098.600S Sat Jul 8 04:39:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C H H H H H H H -0.365401 -0.329901 0.153840 0.148668 0.334577 0.220589 -0.572541 -0.294012 -0.376343 0.616546 -0.415913 -0.198300 0.247854 0.268301 0.280221 0.340774 0.248201 0.284502 0.408337 1.00000 -10.09349 -10.07553 -10.07548 -10.06915 -10.06501 -10.06276 -10.03503 -1.26754 -1.13518 -1.04597 -0.94219 -0.87195 -0.86164 -0.82078 -0.79747 -0.75349 -0.71181 -0.68453 -0.66318 -0.65144 -0.64289 -0.60524 -0.59764 -0.58605 -0.55380 -0.54692 -0.52598 -0.52301 -0.50575 -0.49869 -0.49352 -0.46016 -0.44021 -0.40381 -0.35858 -0.33386 -0.31793 -0.27586 -0.20274 -0.17366 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-0.04217 0.17122 0.07205 0.26681 0.10847 -0.05356 -0.13132 0.06501 -0.18164 -0.06907 -0.62961 0.38681 0.09783 0.28660 -0.14361 -0.46845 0.04456 0.37466 -0.08030 -1.14179 0.40593 -0.98436 -0.24612 -0.13433 0.76608 -0.22298 -2.28167 1.65200 -0.65010 0.31083 -0.20588 -0.05478 -0.14794 -0.19690 0.02474 -0.03121 0.33599 -0.09557 0.12605 0.00986 -0.18368 -0.07270 0.43442 -0.37879 0.12036 0.68223 -0.20712 -0.44131 -0.02625 -0.01960 0.00430 0.00295 0.01795 -0.02787 -0.00118 -0.01322 -0.01088 0.03485 0.00155 -0.02701 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.15914 0.83112 0.83156 0.73116 0.99146 0.99761 1.12779 0.13861 0.14742 0.43553 1.15922 0.83106 0.83826 0.74826 0.95539 1.03435 1.07459 0.12186 0.24757 0.30874 1.15947 0.83076 0.89183 0.49898 0.98949 1.02180 0.98605 0.20854 0.08848 0.22262 1.16083 0.82912 0.99926 0.88941 0.76152 0.88971 0.91003 0.12553 0.14287 0.17412 1.17434 0.81398 0.75830 0.42219 0.91973 0.89950 0.79912 -0.13520 -0.18271 0.21446 1.17434 0.81398 0.76381 0.32841 0.82111 0.95190 0.81778 -0.00990 -0.09336 0.18970 1.17433 0.81402 0.74851 0.59419 0.93086 0.92186 0.77386 0.18578 0.14999 0.22845 1.17435 0.81415 0.75288 0.53644 0.91697 0.93686 0.76941 0.06356 0.09223 0.21867 1.17431 0.81417 0.74722 0.54908 0.87655 0.94998 0.81034 0.01995 0.16714 0.23944 1.17437 0.81411 0.76162 0.34026 0.71012 0.96526 0.89946 -0.11260 -0.26923 0.20818 1.17434 0.81416 0.74923 0.56766 0.91954 0.91219 0.79296 0.12526 0.07754 0.24693 1.17444 0.81419 0.77043 0.46334 0.98651 0.79045 0.79185 0.12710 0.03845 0.21714 0.50825 0.21852 0.50875 0.22258 0.50725 0.20924 0.48521 0.16773 0.50887 0.23262 0.50716 0.20793 0.46776 0.12471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C H H H H H H H -0.391403 -0.319310 0.101978 0.117600 0.316286 0.242240 -0.521839 -0.275531 -0.348186 0.508455 -0.379809 -0.173896 0.273232 0.268664 0.283509 0.347056 0.258517 0.284908 0.407530 1.00000 -1.06090778e+00 1.01388699e+00 9.51903165e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6966 2.5770 0.2419 3.7378 -12.4538 -49.8263 -70.2928 -4.5457 -3.5556 -0.0096 31.7371 -5.6354 -26.1018 -4.5457 -3.5556 -0.0096 -0.4378 4.4618 9.5474 2.5758 22.4462 5.1812 -12.5080 -1.1886 6.5765 -6.4914 -1395.2461 -498.7341 -111.4761 -20.6521 -102.1452 22.8739 -13.9699 -49.9783 -3.3095 -363.7064 -387.4279 -130.2363 2.6050 -29.9677 17.3501 0 -527.0414973 4.506E-9 1.059E-4 23.5957886,-4.1897551,-19.4060335,-3.3796395,-2.6434887,-0.0071432 C01 [X(C8H7N4)] -1.0618084 0.9339491 0.2029253 @ 0.000048476 -0.000304285 0.000062176 -0.000259007 -0.000032759 -0.000003806 0.000364581 0.000256625 0.000160473 -0.000150653 -0.000128801 -0.000067517 0.000149687 0.000051126 -0.000036300 -0.000151438 -0.000000625 0.000019080 -0.000084627 -0.000007992 0.000026650 0.000089628 -0.000054234 0.000011707 -0.000017776 0.000063564 0.000025189 0.000095549 0.000033328 -0.000131276 -0.000212556 -0.000013045 0.000041494 0.000068801 0.000176781 -0.000070310 0.000058533 0.000023103 -0.000011895 -0.000027830 -0.000018068 0.000002918 0.000032035 0.000027543 0.000009152 -0.000040579 -0.000002931 0.000008860 0.000015336 -0.000020524 -0.000028803 -0.000022595 -0.000039362 -0.000014422 0.000044434 -0.000009444 -0.000003371 152.11239999999998 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000133703 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.11239999999998 1 1 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15750.inp" -scrdir="/scratch/" chk=000133703-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 000133703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000117 0.010425 0.002725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.8031508703 134 316 134 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.578915 0.000000 6.364432 1.318174 0.000000 7.094729 2.480105 1.175455 0.000000 2.279511 3.743565 4.347920 4.984144 0.000000 1.387388 4.213683 5.057591 5.868788 1.452429 0.000000 3.606040 2.471942 2.988397 3.653154 1.410680 2.468473 0.000000 2.544438 3.743830 4.766019 5.742450 2.514446 1.413366 2.901720 0.000000 2.283193 5.083565 5.535858 5.990381 1.446225 2.334706 2.625703 3.688631 0.000000 4.127436 1.452221 2.421502 3.424618 2.409935 2.762326 1.413556 2.441731 3.825388 0.000000 3.756635 2.452078 3.551265 4.617695 2.855190 2.414937 2.507150 1.405064 4.268682 1.426345 0.000000 1.404525 6.002221 6.602681 7.158746 2.279625 2.282256 3.675259 3.669635 1.392315 4.612442 4.645982 0.000000 4.465226 2.723079 2.835888 3.205611 2.185838 3.473041 1.095774 3.997221 2.972149 2.199570 3.499951 4.245416 0.000000 2.897721 4.621160 5.681780 6.690112 3.511921 2.197961 3.995735 1.094042 4.530034 3.438279 2.171194 4.223661 5.091165 0.000000 3.331914 5.525622 5.786629 6.059116 2.275981 3.392476 3.081426 4.701843 1.087673 4.439928 5.120687 2.212885 3.036592 5.590086 0.000000 1.020275 6.335168 7.187059 7.966769 3.269366 2.147476 4.542257 2.910319 3.260222 4.890832 4.271501 2.156172 5.450171 2.875844 4.271804 0.000000 4.691426 2.665017 3.776208 4.894220 3.949666 3.415623 3.488644 2.171738 5.362159 2.197620 1.094963 5.684274 4.391759 2.503395 6.212010 5.068558 0.000000 2.173765 7.083852 7.653427 8.159086 3.349071 3.305000 4.726623 4.647354 2.248918 5.699930 5.702016 1.088160 5.211583 5.070690 2.725084 2.546902 6.720555 0.000000 6.198368 1.030249 1.984165 3.108152 4.547470 4.818538 3.365977 4.111845 5.925418 2.181108 2.736959 6.753913 3.669142 4.832794 6.422498 6.867676 2.569626 7.838703 0.000000 C8H7N4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,8,9,12,7,5,10,6,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1,12.2/rA:19NNN2N1C3C3C3C3C3C3C3C3HHHHHHH/rB:;s2;s3;;s1s5;s5;s6;s5;s2s7;s8s10;s1s9;s7;s8;s9;s1;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.3350174 0.5648377 0.4657853 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= 3741 NPrTT= 19579 LenC2= 3510 LenP2D= 12633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.20D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 133 133 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -526.806711725323 -524.693805637561 2.112906087762 -525.531044715710 -0.837239078149 -526.831853803447 -1.300809087737 -526.962962308159 -0.131108504712 -527.016272138735 -0.053309830576 -527.036456992052 -0.020184853317 -527.041119477215 -0.004662485162 -527.041492125372 -0.000372648157 -527.041542615265 -0.000050489893 -527.041544702816 -0.000002087551 -527.041547803986 -0.000003101170 -527.041503912326 0.000043891660 -527.041502980981 0.000000931345 -527.041503962814 -0.000000981833 -527.041504009935 -0.000000047120 -527.041504132920 -0.000000122985 -527.041504137817 -0.000000004897 -527.041504138118 -0.000000000302 -527.041504138149 -0.000000000031 -527.041504138148 0.000000000002 -527.041504138 21 5.245217881438e+02 -2.446168287728e+03 7.778018445760e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.36D-15 1.67D-09 XBig12= 9.82D+03 9.03D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.36D-15 1.67D-09 XBig12= 1.52D+03 6.67D+00. 57 vectors produced by pass 2 Test12= 6.36D-15 1.67D-09 XBig12= 9.07D+00 4.54D-01. 57 vectors produced by pass 3 Test12= 6.36D-15 1.67D-09 XBig12= 5.39D-03 9.10D-03. 46 vectors produced by pass 4 Test12= 6.36D-15 1.67D-09 XBig12= 1.41D-06 1.01D-04. 9 vectors produced by pass 5 Test12= 6.36D-15 1.67D-09 XBig12= 9.65D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 1.67D-09 XBig12= 4.27D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.591 5.228 118.607 4.195 1.039 48.419 1095.524 94.129 293.674 64.404 19.873 88.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618S Sat Jul 8 04:43:02 2017 -14.37370 -14.32227 -14.31486 -14.19087 -10.12730 -10.09349 -10.07553 -10.07548 -10.06915 -10.06502 -10.06277 -10.03503 -1.26754 -1.13518 -1.04597 -0.94218 -0.87195 -0.86164 -0.82078 -0.79747 -0.75350 -0.71181 -0.68453 -0.66318 -0.65144 -0.64289 -0.60524 -0.59764 -0.58605 -0.55380 -0.54692 -0.52599 -0.52301 -0.50575 -0.49870 -0.49352 -0.46016 -0.44021 -0.40381 -0.35858 -0.33387 -0.31793 -0.27586 -0.20274 -0.17366 -0.16825 -0.11870 -0.08865 -0.07172 -0.05136 -0.03565 -0.02389 -0.00580 -0.00281 0.00735 0.01683 0.03119 0.04844 0.05252 0.08386 0.09648 0.09992 0.12128 0.13290 0.13615 0.15234 0.16704 0.17088 0.18051 0.19266 0.19687 0.20381 0.21977 0.22778 0.23352 0.23920 0.25044 0.25428 0.26130 0.27316 0.27703 0.28195 0.29747 0.30831 0.31646 0.32785 0.34856 0.35826 0.37568 0.39461 0.41817 0.43129 0.44169 0.46790 0.47968 0.50865 0.51235 0.54075 0.55189 0.59981 0.61900 0.63346 0.68243 0.69163 0.74963 0.77116 0.78420 0.82192 0.84011 0.85310 0.87897 0.93730 0.97757 1.01271 1.02865 1.05454 1.12728 1.15132 1.19717 1.24922 1.28448 1.35221 22.11376 22.33773 22.37176 22.41852 22.48330 22.53460 22.57638 22.62027 30.96417 31.23791 31.28123 31.35107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N C C C C C C C C H H H H H H H -0.391422 -0.319323 0.101974 0.117609 0.316163 0.242226 -0.521746 -0.275488 -0.348137 0.508425 -0.379781 -0.173889 0.273210 0.268666 0.283485 0.347055 0.258519 0.284918 0.407538 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.044368 0.088215 0.101974 0.117609 0.316163 0.242226 -0.248536 -0.006823 -0.064652 0.508425 -0.121261 0.111029 1.00000 -1.10088357e+00 8.83990808e-01 2.17638054e-01 2.52591046e+02 5.22796316e+00 1.18606562e+02 4.19549419e+00 1.03937974e+00 4.84189205e+01 -4.0794 0.0002 0.0005 0.0006 6.4973 9.0954 34.5824 86.1010 149.0002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5430 86.1007 149.0002 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4.0723 1.2161 1.0798 1.5074 1.1633 2.1159 1.3035 2.2005 1.8955 3.2787 1.8672 2.9327 5.3691 4.4798 4.5432 8.9379 9.9535 28.6580 6.3834 6.3772 6.5139 6.7157 6.9073 7.5969 8.1948 1.4413 4.0055 19.7533 91.0745 4.1504 7.5860 21.7033 1.1560 14.4986 3.7387 93.8985 21.6417 2.7878 4.5517 72.3151 50.2441 1.2881 10.8879 118.2645 6.7723 26.4516 16.6762 22.8202 13.8190 8.1955 1.3032 18.9224 22.6244 41.6641 29.3252 28.4818 8.5169 6.7493 5.4662 8.6758 29.6666 6.1476 69.4087 46.7780 0.4726 40.4293 2.0672 50.4709 627.9314 0.0808 0.0464 0.3712 1.2817 0.8429 147.1381 176.3901 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.03 -0.01 0.15 -0.01 0.10 -0.22 0.00 -0.06 0.02 -0.02 -0.19 0.34 -0.03 0.01 -0.10 0.03 0.02 0.07 -0.04 0.03 -0.20 0.06 0.04 0.13 -0.05 -0.02 -0.13 0.00 0.05 -0.13 0.05 0.06 0.03 -0.02 -0.03 0.03 -0.07 0.02 -0.33 0.10 0.05 0.26 -0.09 -0.03 -0.24 0.06 -0.01 0.27 0.08 0.09 0.07 -0.03 -0.05 0.06 0.00 0.24 -0.46 -0.07 -0.09 -0.13 -0.04 0.11 -0.02 0.13 -0.03 -0.08 0.47 -0.24 -0.07 -0.09 0.04 0.09 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