Gaussian 09 GINC-KIMIK2073 CBGUSER 000229843 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5384.inp" -scrdir="/scratch/" chk=000229843.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 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 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 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 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 R22 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 13 6 13 4 4 12 7 8 11 9 10 9 14 10 15 16 17 12 18 19 20 21 22 1.368 1.4508 1.2205 1.2235 1.4632 1.4176 1.407 1.4556 1.4153 1.4025 1.3839 1.0928 1.3945 1.0928 1.0891 1.0855 1.3474 1.105 1.0927 1.0937 1.0937 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 2 2 3 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 12 4 4 11 1 1 1 20 20 21 1 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 13 13 13 13 13 13 13 3 12 12 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 118.2506 124.6363 116.8625 118.5012 118.9174 118.7247 122.3578 112.6826 125.7622 121.5552 120.9566 119.5656 119.4779 121.2173 119.7728 119.0099 118.7811 119.3018 121.9171 118.5724 121.4829 119.9448 125.0313 115.9166 119.0521 121.3127 113.6511 125.0363 110.3097 110.3137 101.5872 112.1806 110.9846 110.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 13 13 6 6 6 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 5 5 18 18 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 6 6 13 13 13 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 9 10 20 21 22 11 19 11 19 9 14 9 14 10 15 10 15 12 18 12 18 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 4 19 4 19 179.9856 -0.0168 62.2694 -62.2202 -179.976 179.9846 -0.0148 -0.0158 179.9848 -0.0008 179.9979 179.9975 -0.0038 -0.0022 179.9985 179.9995 0.0002 179.9801 -0.0217 -0.0216 179.9766 179.9959 -0.0041 -0.0017 179.9982 -179.9986 -0.0014 -0.0012 179.9959 0.0027 -179.9973 -179.9959 0.0041 0.0032 -179.994 -179.9975 0.0053 179.9992 -0.0015 0.001 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4162 LenP2D= 14405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.21D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01019 0.01353 0.01756 0.01927 0.01966 0.01986 0.02043 0.02057 0.02058 0.02089 0.02094 0.02114 0.02116 0.02165 0.02781 0.09448 0.09951 0.10628 0.12566 0.15551 0.16000 0.16000 0.16000 0.16000 0.16037 0.16125 0.16633 0.20778 0.22055 0.22321 0.22993 0.23242 0.24253 0.24974 0.25058 0.26233 0.27824 0.32332 0.33179 0.33816 0.34387 0.34409 0.34493 0.34506 0.34746 0.35004 0.35615 0.37873 0.39596 0.40728 0.41363 0.44701 0.45184 0.46014 0.48900 0.54677 0.56367 0.65522 0.93066 RFO step: Lambda=-1.13680571D-06. 1 2 0.00081991 0.00000059 0.00000058 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63219 2.77613 2.45613 2.45150 2.74828 2.70170 2.69398 2.75544 2.68351 2.68822 2.64595 2.07150 2.65464 2.06996 2.06649 2.06682 2.58265 2.07699 2.06060 2.09061 2.09057 2.07699 2.06295 2.16320 2.02784 2.09214 2.05666 2.06964 2.15688 2.01337 2.17391 2.09591 2.11985 2.07925 2.08409 2.11913 2.09389 2.07016 2.08857 2.07112 2.12350 2.08625 2.11069 2.08625 2.21646 2.04792 2.01881 2.10496 1.95629 2.22194 1.93949 1.93915 1.83110 1.91932 1.91638 1.91662 3.13890 -0.00266 1.07519 -1.06790 -3.13801 -3.14062 0.00023 0.00078 -3.14156 -0.00055 3.14155 3.14094 -0.00015 0.00053 -3.14067 -3.14095 0.00103 -3.13917 0.00197 0.00231 -3.13974 -3.14095 0.00028 0.00061 -3.14134 3.14094 -0.00127 -0.00063 3.14035 -0.00002 -3.14124 3.14107 -0.00015 0.00004 -3.14094 3.14125 0.00027 3.14128 0.00055 0.00013 -3.14059 0.00006 0.00019 0.00014 -0.00031 -0.00014 0.00014 0.00000 0.00000 0.00011 0.00025 0.00004 0.00004 0.00011 0.00007 0.00004 0.00000 0.00000 0.00002 0.00006 0.00007 0.00007 0.00000 0.00027 0.00010 0.00002 -0.00013 0.00002 -0.00004 0.00002 -0.00002 0.00012 -0.00010 0.00004 -0.00002 -0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00008 -0.00001 -0.00006 -0.00002 -0.00009 0.00011 0.00008 0.00022 -0.00030 0.00002 0.00002 0.00006 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 -0.00001 -0.00005 -0.00016 0.00000 0.00002 0.00001 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00009 -0.00005 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00008 0.00006 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00007 0.00000 -0.00001 0.00001 0.00013 0.00008 -0.00022 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00040 0.00017 -0.00040 -0.00080 0.00030 -0.00002 -0.00009 0.00023 0.00046 0.00004 0.00011 0.00017 0.00020 0.00008 -0.00001 0.00004 0.00007 0.00018 0.00015 0.00015 -0.00001 0.00087 0.00022 0.00017 -0.00039 0.00009 -0.00010 0.00001 -0.00013 0.00038 -0.00025 0.00010 -0.00004 -0.00006 -0.00023 0.00000 0.00023 -0.00001 -0.00020 0.00021 0.00029 -0.00004 -0.00025 -0.00019 -0.00054 0.00073 0.00056 0.00163 -0.00218 0.00009 0.00010 0.00014 0.00019 -0.00027 -0.00027 -0.00003 -0.00014 0.00026 -0.00012 0.00007 -0.00029 -0.00029 0.00032 0.00032 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00013 0.00010 0.00014 0.00011 -0.00007 -0.00010 0.00003 0.00000 0.00007 0.00007 -0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00006 0.00005 -0.00015 0.00037 0.00016 -0.00045 -0.00096 0.00030 0.00000 -0.00009 0.00025 0.00040 0.00003 0.00010 0.00016 0.00019 0.00007 0.00000 0.00008 0.00007 0.00017 0.00012 0.00012 0.00000 0.00077 0.00017 0.00018 -0.00035 0.00009 -0.00008 -0.00001 -0.00012 0.00030 -0.00018 0.00010 -0.00004 -0.00006 -0.00021 -0.00003 0.00024 -0.00004 -0.00018 0.00022 0.00024 -0.00006 -0.00019 -0.00019 -0.00055 0.00074 0.00069 0.00171 -0.00240 0.00007 0.00008 0.00011 0.00024 -0.00026 -0.00026 -0.00004 -0.00014 0.00029 -0.00012 0.00008 -0.00030 -0.00029 0.00030 0.00030 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00014 0.00011 0.00015 0.00012 -0.00007 -0.00010 0.00003 0.00000 0.00007 0.00006 -0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 0.00002 0.00006 0.00006 2.63204 2.77651 2.45629 2.45105 2.74733 2.70201 2.69398 2.75535 2.68376 2.68862 2.64598 2.07160 2.65480 2.07014 2.06655 2.06682 2.58273 2.07705 2.06078 2.09073 2.09070 2.07699 2.06372 2.16337 2.02802 2.09179 2.05675 2.06956 2.15687 2.01325 2.17421 2.09573 2.11994 2.07921 2.08403 2.11892 2.09387 2.07040 2.08853 2.07094 2.12372 2.08649 2.11063 2.08607 2.21627 2.04737 2.01954 2.10564 1.95800 2.21954 1.93957 1.93923 1.83121 1.91955 1.91612 1.91636 3.13886 -0.00281 1.07548 -1.06803 -3.13793 -3.14091 -0.00007 0.00109 -3.14125 -0.00057 3.14156 3.14093 -0.00012 0.00054 -3.14065 -3.14095 0.00104 -3.13903 0.00207 0.00246 -3.13962 -3.14102 0.00018 0.00064 -3.14134 3.14100 -0.00120 -0.00067 3.14031 -0.00001 -3.14121 3.14104 -0.00016 0.00007 -3.14092 3.14127 0.00028 3.14130 0.00058 0.00019 -3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000081 0.003729 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172541e-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 R22 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 13 6 13 4 4 12 7 8 11 9 10 9 14 10 15 16 17 12 18 19 20 21 22 1.3929 1.4691 1.2997 1.2973 1.4543 1.4297 1.4256 1.4581 1.4201 1.4225 1.4002 1.0962 1.4048 1.0954 1.0935 1.0937 1.3667 1.0991 1.0904 1.1063 1.1063 1.0991 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 6 2 2 3 7 7 8 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 12 4 4 11 1 1 1 20 20 21 1 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 13 13 13 13 13 13 13 3 12 12 8 11 11 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 12 18 18 11 19 19 20 21 22 21 22 22 118.1983 123.9425 116.1869 119.8707 117.8382 118.5818 123.58 115.3573 124.5559 120.0868 121.4583 119.1321 119.4096 121.4174 119.9713 118.6113 119.6662 118.6662 121.6676 119.5331 120.9335 119.5334 126.9939 117.337 115.6691 120.6051 112.0871 127.3078 111.1248 111.1053 104.9143 109.9689 109.8003 109.8144 -DE/DX = 0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 6 6 6 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 5 5 18 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 6 6 13 13 13 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 9 10 20 21 22 11 19 11 19 9 14 9 14 10 15 10 15 12 18 12 18 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 4 19 4 179.8457 -0.1527 61.604 -61.1862 -179.7945 -179.9442 0.0129 0.0449 -179.9979 -0.0312 179.9974 179.9628 -0.0086 0.0305 -179.9473 -179.9633 0.059 -179.8613 0.1126 0.1324 -179.8937 -179.9633 0.0161 0.0351 -179.9855 179.9625 -0.0727 -0.0358 179.929 -0.0011 -179.9798 179.9702 -0.0085 0.0025 -179.9629 179.9806 0.0152 179.9819 0.0318 0.0076 -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 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.775240 0.000000 8.350942 2.164303 0.000000 7.941721 1.220531 1.223516 0.000000 4.156540 4.776782 4.203308 3.824534 0.000000 1.368026 7.419789 6.995437 6.573958 2.794617 0.000000 3.596384 5.984981 5.014828 4.916380 1.417598 2.409197 0.000000 3.698902 5.137489 5.120483 4.445866 1.406984 2.404660 2.432715 0.000000 2.316848 7.203888 6.379073 6.198077 2.437835 1.415286 1.383902 2.810163 0.000000 2.466011 6.519569 6.473711 5.838399 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AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.961428 0.000000 8.471039 2.292407 0.000000 8.048954 1.299727 1.297278 0.000000 4.239064 4.866860 4.250666 3.840039 0.000000 1.392894 7.584055 7.090195 6.656737 2.849181 0.000000 3.670040 6.071971 5.026217 4.921490 1.429681 2.438294 0.000000 3.748794 5.280879 5.235364 4.521649 1.425592 2.442769 2.445369 0.000000 2.377163 7.319894 6.414224 6.230729 2.468578 1.420055 1.400176 2.826895 0.000000 2.492308 6.677470 6.584395 5.921606 2.468507 1.422547 2.826241 1.404775 2.462842 0.000000 5.694408 3.592549 2.796705 2.450865 1.458117 4.306315 2.482888 2.541232 3.780571 3.822671 0.000000 6.656413 2.339376 2.382708 1.454330 2.528271 5.269971 3.781079 3.070493 4.987782 4.472969 1.366680 0.000000 1.469066 9.571415 9.392869 8.804744 5.157124 2.456037 4.892765 4.300376 3.729616 2.896566 6.597973 7.362006 0.000000 4.537279 6.177938 4.747618 4.930384 2.184381 3.430387 1.096189 3.439768 2.160904 3.922430 2.680435 4.046806 5.854305 0.000000 4.640391 4.728380 5.151646 4.212635 2.189145 3.428806 3.445253 1.095373 3.922193 2.155678 2.791979 2.796737 4.945077 4.355262 0.000000 2.558709 8.249488 7.144438 7.103436 3.467589 2.168465 2.182657 3.920144 1.093538 3.444058 4.664643 5.941599 4.025640 2.512672 5.015322 0.000000 2.782687 7.192615 7.385264 6.591259 3.452700 2.195315 3.919918 2.164325 3.459377 1.093714 4.702790 5.140472 2.591339 5.016102 2.468457 4.352195 0.000000 6.227605 3.882405 2.389712 2.596365 2.192264 4.883268 2.661500 3.500415 4.060296 4.660622 1.099094 2.092168 7.286119 2.388084 3.874629 4.755256 5.623349 0.000000 6.677108 2.442897 3.295759 2.120543 2.920147 5.338372 4.320171 2.933296 5.344871 4.297291 2.205294 1.090425 7.173458 4.799489 2.286243 6.379150 4.752985 3.117747 0.000000 2.133898 9.394637 9.365736 8.702803 5.214887 2.783421 5.128722 4.231374 4.102645 2.887747 6.606259 7.259602 1.106301 6.129784 4.743408 4.525182 2.391164 7.363308 6.984382 0.000000 2.133643 9.386646 9.358963 8.695466 5.209245 2.780201 5.123782 4.226255 4.098924 2.883763 6.599982 7.252481 1.106283 6.124716 4.738582 4.522375 2.389234 7.357416 6.976732 1.812098 0.000000 2.048731 10.642462 10.379925 9.843296 6.129878 3.324329 5.704819 5.363014 4.425153 3.965744 7.583901 8.409167 1.099095 6.585752 6.039959 4.478436 3.685651 8.207235 8.256683 1.804353 1.804494 0.000000 2.9554767 0.2769242 0.2536204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4148 LenP2D= 14310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.55D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.573011566980 -627.680973690444 -0.107962123464 -627.826965604501 -0.145991914057 -627.314699722263 0.512265882238 -627.815179834847 -0.500480112584 -627.869232679066 -0.054052844219 -627.870444725803 -0.001212046737 -627.870666181103 -0.000221455299 -627.870676006051 -0.000009824948 -627.870676598092 -0.000000592041 -627.870678111317 -0.000001513225 -627.870740282855 -0.000062171538 -627.870740361913 -0.000000079058 -627.870740250450 0.000000111463 -627.870740457504 -0.000000207054 -627.870740469660 -0.000000012156 -627.870740469817 -0.000000000157 -627.870740469854 -0.000000000037 -627.870740469875 -0.000000000020 -627.870740470 19 6.258675411476e+02 -2.896957541682e+03 9.282789247393e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07775759e+00 -6.38391878e-01 -4.06416049e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010354998 0.003693456 0.000232587 -0.058912373 -0.083294518 -0.005322396 -0.028097312 0.092846349 0.005946629 0.076916988 -0.006782747 -0.000442652 -0.009791166 0.003219679 0.000220652 0.001046030 0.015653529 0.000988034 -0.005968190 0.007162472 0.000455633 -0.002453412 -0.008527762 -0.000540598 0.000644948 -0.000210296 -0.000024841 -0.000429916 -0.006365340 -0.000391286 0.008129544 0.015882447 0.001017035 -0.001961216 -0.012932786 -0.000831560 0.010052285 0.009796209 0.000628861 -0.001899241 0.001783832 0.000126583 0.000313439 -0.001655746 -0.000114330 0.002683274 0.001078931 0.000071397 0.002546682 -0.004906057 -0.000326808 -0.002391434 -0.005582776 -0.000369018 -0.004040566 0.000855567 0.000057935 0.000099971 -0.006751152 -0.005356545 0.000062403 -0.007344582 0.004460305 0.003094264 -0.007618709 -0.000485619 0.092846349 0.020424947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.888184204577 -627.888214245525 -0.000030040948 -627.888207739509 0.000006506016 -627.888216004283 -0.000008264774 -627.888216297142 -0.000000292859 -627.888216528232 -0.000000231090 -627.888216543029 -0.000000014797 -627.888216544148 -0.000000001120 -627.888216544267 -0.000000000119 -627.888216544277 -0.000000000010 -627.888216544 10 6.250269710136e+02 -2.873445782924e+03 9.171132191434e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823085 -18.783370 -18.782536 -14.194833 -9.997485 -9.973878 -9.959961 -9.947741 -9.944335 -9.940460 -9.937108 -9.936672 -9.930149 -1.089602 -0.999387 -0.934007 -0.811239 -0.770316 -0.721196 -0.710582 -0.672917 -0.627133 -0.586362 -0.557428 -0.517757 -0.506948 -0.479381 -0.464264 -0.451601 -0.448497 -0.438209 -0.428298 -0.420365 -0.408172 -0.397734 -0.371067 -0.370046 -0.361575 -0.337118 -0.326162 -0.305396 -0.273167 -0.257769 -0.251106 -0.241673 -0.222388 -0.214984 -0.132643 -0.070916 -0.061248 -0.002081 0.019120 0.061950 0.070528 0.076933 0.085304 0.088959 0.118239 0.126638 0.136767 0.145170 0.146431 0.147815 0.169308 0.174512 0.192238 0.204433 0.209319 0.212090 0.243039 0.246125 0.261709 0.268925 0.278241 0.281248 0.287008 0.295578 0.302335 0.319141 0.332535 0.343041 0.349810 0.357965 0.373296 0.374767 0.380605 0.397731 0.400476 0.411581 0.420126 0.423545 0.449401 0.471799 0.474650 0.507782 0.522455 0.537325 0.550050 0.564761 0.586287 0.600561 0.630381 0.636789 0.679340 0.682251 0.701115 0.714918 0.728578 0.757309 0.764715 0.781589 0.816323 0.835773 0.876419 0.900103 0.910164 0.930298 0.956685 0.980852 1.018819 1.024903 1.042973 1.067016 1.084593 1.117672 1.159445 1.204867 1.276877 1.288426 1.345760 1.393549 1.446763 1.550266 1.733045 1.755093 22.237132 22.451268 22.488709 22.531409 22.543466 22.595414 22.693520 22.700066 22.751498 31.311984 41.462129 41.527168 41.555856 29.116263 29.117351 29.117283 22.047674 15.957076 15.958181 15.954361 15.954076 15.954678 15.954395 15.954299 15.954793 15.954161 2.483466 2.548087 2.812090 1.540811 1.776872 1.800239 1.612297 1.720973 1.911216 1.461072 1.717808 1.657712 1.426540 1.899786 1.679240 1.710468 1.664045 1.184134 1.471938 1.980979 1.307098 1.412116 1.534123 1.019383 1.512584 1.524026 1.339722 2.026955 1.542068 1.147028 2.456213 2.382308 2.564885 1.690612 2.198896 1.681688 1.711709 1.729770 1.934249 1.872829 1.190924 1.784794 1.748337 1.588527 1.547315 1.916870 1.428335 1.753847 1.644010 1.192139 1.345084 2.173644 1.506303 2.000463 1.099022 1.912756 1.287151 1.768324 1.558598 1.891161 1.536536 1.336754 1.995677 1.384914 1.414705 1.786015 1.459646 1.656917 1.505410 2.085785 2.582200 1.521217 2.161284 1.491571 1.480880 2.352336 1.530000 2.311699 1.968915 1.524168 2.292981 2.608551 2.008195 2.281172 2.523872 2.413231 2.489621 3.042420 2.624071 2.072183 2.104133 2.656742 2.279416 2.622679 2.374931 2.767782 2.348098 2.468879 2.273986 2.903055 2.691196 2.920017 2.702974 2.736916 2.869746 2.927645 3.056042 2.499898 2.754956 2.849752 2.932487 2.878806 2.596242 2.860563 2.802990 2.721106 3.328225 2.939830 3.000357 4.883203 5.325374 5.365117 57.409239 57.402660 57.390915 57.404758 57.407246 57.400650 57.398018 57.397556 57.380420 80.068694 105.852166 105.841760 105.839827 6.250269710136D+02 PT719S Fri Jan 5 02:47:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.242855 -0.202287 -0.213121 0.106923 0.507680 0.332673 -0.365574 -0.367282 -0.369981 -0.368553 -0.265693 -0.242138 -0.539902 0.243177 0.224599 0.264715 0.252997 0.274574 0.260695 0.229129 0.229120 0.251103 0.00000 -9.97388 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S 1.13234 0.85935 0.94713 0.89952 1.01379 1.11911 1.29519 0.21389 0.29835 0.47164 1.13277 0.85884 0.99030 0.93773 1.18714 1.05400 1.04010 0.35756 0.28954 0.38047 1.13276 0.85885 0.98863 0.93583 1.32527 0.90341 1.05928 0.44307 0.21101 0.38204 1.15967 0.83055 0.90005 0.60995 1.00392 0.94266 0.96491 0.15828 0.01911 0.31320 1.17433 0.81399 0.75425 0.42044 0.90170 0.91509 0.80001 -0.11978 -0.36796 0.21520 1.17450 0.81401 0.78096 0.31624 0.76462 0.96436 0.78997 -0.02816 -0.09866 0.19433 1.17442 0.81402 0.75594 0.55687 0.92760 0.93404 0.73993 0.09372 0.12404 0.24029 1.17439 0.81395 0.75176 0.58630 0.92531 0.93422 0.74529 0.11481 0.09691 0.22697 1.17434 0.81409 0.74919 0.55833 0.93095 0.91860 0.78107 0.07345 0.11774 0.23899 1.17432 0.81411 0.74755 0.52853 0.91950 0.92208 0.79676 0.03331 0.12820 0.27776 1.17444 0.81395 0.76425 0.53440 0.92651 0.96582 0.70509 0.02069 0.14722 0.21602 1.17437 0.81414 0.76210 0.48757 0.78506 0.96691 0.84113 -0.00433 0.13472 0.24023 1.17435 0.81431 0.74923 0.69178 0.90466 0.76263 0.96818 0.19300 0.09525 0.18377 0.51413 0.24277 0.51594 0.25526 0.51027 0.22890 0.51458 0.23725 0.50549 0.21783 0.50985 0.22050 0.51117 0.26042 0.51117 0.26042 0.51205 0.23423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.250306 -0.228451 -0.240157 0.097689 0.492724 0.327818 -0.360864 -0.369906 -0.356738 -0.342126 -0.268384 -0.201893 -0.537166 0.243094 0.228805 0.260830 0.248166 0.276681 0.269651 0.228411 0.228403 0.253720 0.00000 3.34045917e+00 -7.12736396e-01 -4.59845873e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4906 -1.8116 -0.1169 8.6825 -97.2988 -68.2399 -77.9780 -8.7098 -0.5893 0.6552 -16.1265 12.9323 3.1942 -8.7098 -0.5893 0.6552 253.6022 10.3630 2.2864 25.1009 -34.7389 -1.3589 -9.3768 0.3960 1.2269 2.2512 -4919.5867 -477.0567 -87.4540 -197.3857 -12.7646 41.8288 -9.8180 2.8631 -14.9019 -836.1939 -737.3730 -107.1461 -5.6967 1.4748 9.7518 0 -627.8882165 9.939E-9 1.096E-4 -11.9896857,9.614876,2.3748098,-6.4755473,-0.4381307,0.4871209 C01 [X(C9H9N1O3)] 3.3404592 -0.7127364 -0.0459846 @ -0.000130889 0.000061922 -0.000001273 -0.000064560 -0.000123605 -0.000014649 0.000179649 -0.000260459 -0.000022727 0.000024212 0.000360151 0.000035807 -0.000056836 -0.000112141 -0.000006331 0.000274112 0.000117857 0.000017496 0.000052361 0.000058504 0.000002840 -0.000087388 -0.000026947 -0.000003403 -0.000101940 0.000082680 0.000003921 -0.000100776 -0.000055520 -0.000006038 -0.000012783 -0.000113792 -0.000008971 -0.000466922 0.000125478 0.000004233 0.000139777 0.000014589 0.000002452 -0.000016063 0.000038269 0.000004922 -0.000048322 -0.000052864 -0.000004566 0.000053074 0.000006469 0.000003494 -0.000024868 -0.000012946 -0.000001815 0.000084460 0.000050749 0.000003464 0.000257844 -0.000014742 -0.000002050 0.000017590 -0.000038080 -0.000067894 0.000016489 -0.000049062 0.000063603 0.000011778 -0.000056509 -0.000002515 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000229843 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3507.inp" -scrdir="/scratch/" chk=000229843-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 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 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 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 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| 0.000466 0.000110 0.011946 0.003594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.053418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.4173765583 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.961429 0.000000 8.471039 2.292407 0.000000 8.048954 1.299727 1.297278 0.000000 4.239064 4.866860 4.250666 3.840039 0.000000 1.392895 7.584055 7.090195 6.656736 2.849181 0.000000 3.670041 6.071971 5.026217 4.921489 1.429680 2.438294 0.000000 3.748795 5.280879 5.235364 4.521648 1.425592 2.442769 2.445368 0.000000 2.377163 7.319894 6.414225 6.230728 2.468578 1.420055 1.400177 2.826895 0.000000 2.492308 6.677470 6.584395 5.921606 2.468507 1.422547 2.826241 1.404775 2.462841 0.000000 5.694408 3.592549 2.796705 2.450865 1.458117 4.306314 2.482887 2.541232 3.780571 3.822671 0.000000 6.656413 2.339376 2.382708 1.454329 2.528271 5.269971 3.781079 3.070493 4.987782 4.472969 1.366681 0.000000 1.469066 9.571415 9.392870 8.804744 5.157124 2.456038 4.892765 4.300377 3.729616 2.896566 6.597973 7.362006 0.000000 4.537280 6.177938 4.747618 4.930384 2.184382 3.430386 1.096189 3.439767 2.160904 3.922430 2.680435 4.046807 5.854305 0.000000 4.640391 4.728380 5.151645 4.212635 2.189145 3.428806 3.445252 1.095374 3.922194 2.155679 2.791979 2.796737 4.945077 4.355262 0.000000 2.558709 8.249489 7.144439 7.103436 3.467590 2.168465 2.182658 3.920145 1.093539 3.444058 4.664644 5.941600 4.025640 2.512673 5.015323 0.000000 2.782687 7.192615 7.385263 6.591259 3.452699 2.195316 3.919918 2.164325 3.459377 1.093715 4.702790 5.140472 2.591340 5.016102 2.468457 4.352195 0.000000 6.227605 3.882405 2.389713 2.596365 2.192264 4.883267 2.661500 3.500415 4.060296 4.660622 1.099093 2.092168 7.286118 2.388084 3.874629 4.755256 5.623349 0.000000 6.677108 2.442897 3.295758 2.120542 2.920147 5.338372 4.320171 2.933297 5.344871 4.297292 2.205294 1.090424 7.173458 4.799489 2.286243 6.379151 4.752985 3.117747 0.000000 2.133898 9.394637 9.365735 8.702802 5.214887 2.783422 5.128721 4.231374 4.102645 2.887747 6.606259 7.259602 1.106301 6.129784 4.743409 4.525182 2.391165 7.363307 6.984383 0.000000 2.133644 9.386645 9.358963 8.695465 5.209245 2.780201 5.123782 4.226255 4.098924 2.883763 6.599981 7.252480 1.106283 6.124716 4.738582 4.522375 2.389234 7.357416 6.976732 1.812098 0.000000 2.048731 10.642462 10.379925 9.843296 6.129879 3.324330 5.704819 5.363014 4.425152 3.965744 7.583900 8.409168 1.099096 6.585752 6.039959 4.478436 3.685652 8.207235 8.256683 1.804353 1.804495 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,7,8,9,10,11,12,5,6,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2s3;;s1;s5;s5;s6s7;s6s8;s5;s4s11;s1;s7;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9554772 0.2769242 0.2536204 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= 4656 NPrTT= 24171 LenC2= 4148 LenP2D= 14310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.55D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.582242258941 -627.688618322151 -0.106376063211 -627.841163497420 -0.152545175269 -627.229067015090 0.612096482330 -627.833435928371 -0.604368913281 -627.885800053187 -0.052364124816 -627.887922877067 -0.002122823880 -627.888189723852 -0.000266846785 -627.888235085911 -0.000045362059 -627.888238064966 -0.000002979055 -627.888207104397 0.000030960569 -627.888206787497 0.000000316900 -627.888207265615 -0.000000478118 -627.888207225559 0.000000040056 -627.888207313319 -0.000000087760 -627.888207323146 -0.000000009827 -627.888207323344 -0.000000000198 -627.888207323370 -0.000000000026 -627.888207323369 0.000000000001 -627.888207323 19 6.250270089851e+02 -2.873445904637e+03 9.171133117702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 1.49D+03 3.60D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 5.45D+02 6.83D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 1.62D+00 1.60D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 1.09D-03 4.55D-03. 54 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 1.79D-07 7.18D-05. 12 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 1.51D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.79D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.373 7.242 117.828 -0.023 0.019 49.741 629.725 57.578 301.513 -0.115 -0.037 72.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696.900S Fri Jan 5 02:51:32 2018 -18.82309 -18.78337 -18.78253 -14.19483 -9.99748 -9.97388 -9.95996 -9.94774 -9.94433 -9.94046 -9.93711 -9.93667 -9.93015 -1.08960 -0.99939 -0.93401 -0.81124 -0.77031 -0.72120 -0.71058 -0.67292 -0.62713 -0.58636 -0.55743 -0.51776 -0.50695 -0.47938 -0.46426 -0.45160 -0.44850 -0.43821 -0.42830 -0.42036 -0.40817 -0.39773 -0.37107 -0.37005 -0.36157 -0.33712 -0.32616 -0.30540 -0.27317 -0.25777 -0.25111 -0.24167 -0.22239 -0.21498 -0.13264 -0.07091 -0.06125 -0.00208 0.01912 0.06195 0.07053 0.07693 0.08531 0.08896 0.11824 0.12664 0.13677 0.14517 0.14643 0.14782 0.16931 0.17451 0.19224 0.20444 0.20932 0.21209 0.24305 0.24614 0.26171 0.26893 0.27825 0.28125 0.28701 0.29558 0.30235 0.31913 0.33254 0.34304 0.34980 0.35796 0.37330 0.37476 0.38061 0.39772 0.40048 0.41157 0.42012 0.42354 0.44940 0.47179 0.47465 0.50778 0.52245 0.53733 0.55005 0.56475 0.58629 0.60056 0.63038 0.63679 0.67933 0.68225 0.70109 0.71492 0.72858 0.75730 0.76470 0.78160 0.81632 0.83577 0.87642 0.90010 0.91016 0.93030 0.95669 0.98087 1.01879 1.02490 1.04298 1.06702 1.08461 1.11768 1.15945 1.20487 1.27688 1.28844 1.34576 1.39355 1.44675 1.55027 1.73305 1.75509 22.23713 22.45127 22.48871 22.53141 22.54347 22.59542 22.69352 22.70007 22.75150 31.31199 41.46213 41.52717 41.55586 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 22 O O O N C C C C C C C C C H H H H H H H H H -0.250307 -0.228456 -0.240166 0.097702 0.492679 0.327828 -0.360872 -0.369877 -0.356737 -0.342076 -0.268401 -0.201897 -0.537195 0.243094 0.228810 0.260828 0.248141 0.276692 0.269660 0.228417 0.228413 0.253722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.250307 -0.228456 -0.240166 0.097702 0.492679 0.327828 -0.117777 -0.141067 -0.095909 -0.093935 0.008291 0.067762 0.173356 0.00000 3.35605847e+00 -6.36978410e-01 1.46192858e-04 2.77372517e+02 7.24163251e+00 1.17828004e+02 -2.31051971e-02 1.85239241e-02 4.97410668e+01 -8.9557 -7.3062 -0.0006 -0.0004 0.0006 1.0482 45.9311 54.8524 83.4733 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 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|A|A|A 45.8508 54.8373 83.4712 114.2977 150.5555 199.6953 200.4730 241.0133 255.4710 313.6240 376.0349 416.0631 458.7905 510.3475 515.2750 545.0667 632.0132 661.1513 666.8655 740.4882 753.2935 811.9258 833.0985 848.6137 852.1494 940.1412 948.7719 966.9108 980.3695 998.7839 1003.1740 1112.4719 1114.2500 1157.2836 1173.1632 1203.3102 1219.9728 1247.1763 1262.7809 1296.6376 1314.9202 1374.5788 1380.3845 1436.4051 1440.7019 1469.9059 1470.5864 1504.2998 1565.1970 1617.2953 1633.3631 2972.2890 3065.5808 3116.8291 3136.2894 3136.7614 3142.2774 3168.5245 3176.1011 3201.9835 5.8536 5.7992 6.3722 3.9362 3.5870 1.7303 4.8398 1.6198 5.9180 5.5070 3.7173 2.9099 4.6556 6.1500 2.3679 5.1084 6.8499 5.2921 9.5104 3.8051 5.4989 1.3107 1.6686 5.2817 1.6548 5.6438 1.3751 1.3405 8.6536 2.6175 1.2830 1.2582 1.3900 1.3426 1.4593 1.6832 2.5966 2.1416 2.5749 2.2216 1.3383 4.3314 4.0064 2.1983 1.5754 1.0791 1.0500 2.5486 6.7101 5.9097 5.8728 1.0326 1.1046 1.0891 1.0999 1.0902 1.0885 1.0953 1.0958 1.0947 0.0073 0.0103 0.0262 0.0303 0.0479 0.0407 0.1146 0.0554 0.2276 0.3191 0.3097 0.2968 0.5774 0.9437 0.3704 0.8942 1.6121 1.3629 2.4919 1.2293 1.8385 0.5091 0.6823 2.2410 0.7080 2.9390 0.7293 0.7384 4.9004 1.5384 0.7607 0.9174 1.0168 1.0595 1.1834 1.4359 2.2769 1.9627 2.4192 2.2006 1.3634 4.8219 4.4979 2.6723 1.9266 1.3737 1.3379 3.3980 9.6855 9.1075 9.2313 5.3746 6.1161 6.2339 6.3743 6.3201 6.3325 6.4787 6.5130 6.6130 0.5116 0.1378 2.1931 9.4176 0.1454 1.3093 3.3592 0.5258 3.6073 0.9928 2.0909 0.4548 0.4486 17.1966 22.0268 32.4567 0.9408 0.1703 3.1787 0.0002 3.4461 7.3503 100.6864 0.4981 0.1413 27.3882 2.4464 5.2378 63.1625 3.0767 42.0651 0.1591 18.5390 0.0534 504.3852 74.8009 474.6355 142.5728 12.6197 1.3699 2.3894 158.3932 52.9784 2.4378 12.0321 67.5480 17.2111 110.3376 2.0426 506.6515 32.0705 70.2559 40.1131 0.1230 22.8507 6.1495 3.2225 11.2756 4.8018 10.0374 8 8 8 7 6 6 6 6 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