Gaussian 09 GINC-KIMIK2075 CBGUSER 000078482 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.07580000000002 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21780.inp" -scrdir="/scratch/" chk=000078482.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 000078482 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 14 14 12 12 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 5 5 6 6 7 10 10 11 8 9 8 9 6 10 7 11 7 8 9 11 12 13 1.3731 1.3732 1.213 1.213 1.3323 1.3548 1.3324 1.3548 1.3526 1.4359 1.4359 1.3945 1.0837 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 4 4 7 5 5 6 1 1 2 1 1 3 4 4 11 5 5 10 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 10 11 7 8 8 6 9 9 2 6 6 3 7 7 11 12 12 10 13 13 113.2436 112.9049 112.9014 124.404 126.4776 109.1184 124.3991 126.4778 109.1231 127.9733 104.2584 127.7682 127.9746 104.2564 127.7689 122.6912 115.8676 121.4412 122.6994 115.8676 121.433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 6 6 11 11 7 7 4 4 8 8 4 4 7 7 5 5 6 6 4 4 12 12 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 9 9 6 6 10 10 7 7 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 6 3 7 7 8 11 12 6 9 10 13 5 9 5 9 1 2 1 2 1 3 1 3 5 13 5 13 179.9692 0.0414 -179.9812 -0.039 -0.006 -179.9321 0.001 -179.9961 0.0105 179.9318 -0.0152 179.9904 0.0 -179.933 179.9372 0.0042 179.9088 -0.0192 -0.0268 -179.9548 -179.9112 0.0312 0.0201 179.9624 0.0103 -179.9957 -179.9928 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2369 LenP2D= 8983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01718 0.01732 0.01874 0.02171 0.02192 0.02198 0.02228 0.02232 0.02396 0.02461 0.16000 0.16186 0.17475 0.22362 0.25000 0.25000 0.25000 0.25020 0.25854 0.27628 0.35555 0.35571 0.37526 0.38416 0.43588 0.49119 0.49234 0.51498 0.53875 0.57574 0.60723 0.97093 0.98563 RFO step: Lambda=-2.36570566D-06. 1 2 0.00091497 0.00000081 0.00000113 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.76259 2.76260 2.32168 2.32168 2.56674 2.58903 2.56674 2.58903 2.67097 2.83615 2.83615 2.69515 2.06744 2.06743 1.92506 1.97940 1.97940 2.15753 2.22016 1.90549 2.15754 2.22016 1.90549 2.13095 1.84437 2.30787 2.13094 1.84437 2.30787 2.14625 2.03196 2.10497 2.14625 2.03196 2.10497 -3.14131 -0.00072 3.14142 0.00070 0.00015 3.14154 -0.00014 3.14150 -0.00013 -3.14149 0.00014 -3.14151 -0.00001 3.14138 -3.14143 -0.00004 -3.14095 -0.00051 0.00046 3.14090 3.14099 0.00039 -0.00040 -3.14099 -0.00001 -3.14154 3.14153 0.00001 -0.00008 -0.00008 -0.00017 -0.00017 0.00008 -0.00003 0.00009 -0.00003 -0.00058 -0.00055 -0.00055 -0.00006 -0.00001 -0.00001 -0.00023 0.00008 0.00008 0.00001 -0.00009 0.00008 0.00001 -0.00009 0.00008 0.00019 0.00003 -0.00022 0.00019 0.00003 -0.00022 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00118 0.00118 -0.00030 -0.00030 -0.00017 -0.00014 -0.00017 -0.00014 -0.00039 -0.00081 -0.00081 -0.00020 -0.00007 -0.00007 -0.00049 0.00005 0.00005 0.00000 -0.00039 0.00039 0.00000 -0.00039 0.00039 0.00000 -0.00014 0.00014 0.00000 -0.00014 0.00014 -0.00005 -0.00010 0.00016 -0.00005 -0.00010 0.00016 0.00004 -0.00015 -0.00002 0.00014 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00009 -0.00013 0.00010 -0.00012 -0.00008 0.00010 -0.00008 0.00011 0.00000 0.00000 0.00000 0.00001 -0.00096 -0.00096 0.00002 0.00002 0.00024 0.00006 0.00024 0.00005 -0.00102 -0.00095 -0.00095 0.00005 0.00001 0.00001 -0.00036 0.00023 0.00023 -0.00002 0.00011 -0.00010 -0.00002 0.00011 -0.00009 0.00076 0.00028 -0.00104 0.00076 0.00028 -0.00104 -0.00022 -0.00021 0.00043 -0.00022 -0.00021 0.00043 -0.00086 0.00214 0.00060 -0.00207 -0.00033 -0.00012 0.00032 0.00020 0.00030 -0.00002 -0.00031 -0.00017 0.00002 0.00029 -0.00015 0.00012 -0.00155 0.00188 -0.00137 0.00207 0.00146 -0.00159 0.00118 -0.00187 0.00000 -0.00015 0.00013 -0.00003 0.00022 0.00021 -0.00028 -0.00028 0.00007 -0.00009 0.00008 -0.00009 -0.00141 -0.00176 -0.00176 -0.00014 -0.00006 -0.00006 -0.00086 0.00029 0.00029 -0.00002 -0.00027 0.00029 -0.00002 -0.00027 0.00029 0.00076 0.00014 -0.00090 0.00076 0.00014 -0.00090 -0.00027 -0.00032 0.00059 -0.00027 -0.00032 0.00058 -0.00082 0.00199 0.00058 -0.00193 -0.00031 -0.00010 0.00030 0.00018 0.00029 -0.00003 -0.00029 -0.00015 0.00002 0.00029 -0.00016 0.00011 -0.00146 0.00176 -0.00127 0.00194 0.00138 -0.00149 0.00110 -0.00176 0.00000 -0.00015 0.00013 -0.00002 2.76281 2.76281 2.32140 2.32140 2.56682 2.58894 2.56682 2.58894 2.66957 2.83440 2.83440 2.69501 2.06738 2.06738 1.92421 1.97969 1.97969 2.15752 2.21989 1.90578 2.15752 2.21989 1.90578 2.13171 1.84451 2.30697 2.13170 1.84451 2.30697 2.14598 2.03165 2.10556 2.14598 2.03165 2.10556 3.14105 0.00127 -3.14119 -0.00123 -0.00016 3.14144 0.00016 -3.14151 0.00015 -3.14152 -0.00015 3.14153 0.00001 -3.14152 3.14159 0.00006 3.14078 0.00125 -0.00081 -3.14034 -3.14082 -0.00109 0.00070 3.14043 -0.00001 3.14150 -3.14152 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000147 0.003482 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264512e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 5 5 6 6 7 10 10 11 8 9 8 9 6 10 7 11 7 8 9 11 12 13 1.4619 1.4619 1.2286 1.2286 1.3583 1.3701 1.3583 1.3701 1.4134 1.5008 1.5008 1.4262 1.094 1.094 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-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 8 6 7 4 4 7 5 5 6 1 1 2 1 1 3 4 4 11 5 5 10 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 10 11 7 8 8 6 9 9 2 6 6 3 7 7 11 12 12 10 13 13 110.298 113.4112 113.4113 123.6176 127.206 109.1764 123.6178 127.2059 109.1763 122.0943 105.6747 132.231 122.0941 105.6746 132.2313 122.9711 116.423 120.6059 122.971 116.423 120.6061 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 9 8 8 10 10 6 6 11 11 7 7 4 4 8 8 4 4 7 7 5 5 6 6 4 4 12 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 8 8 9 9 6 6 10 10 7 7 11 11 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 6 3 7 7 8 11 12 6 9 10 13 5 9 5 9 1 2 1 2 1 3 1 3 5 13 5 180.0162 -0.0415 -180.0099 0.0401 0.0085 179.9968 -0.0078 -180.005 -0.0077 -179.994 0.0082 180.0046 -0.0008 -180.0123 180.0091 -0.0024 180.0369 -0.0291 0.0266 -180.0394 -180.0348 0.0225 -0.0228 180.0345 -0.0005 180.0032 -180.0034 -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 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; 0.000000 2.325158 0.000000 2.325225 4.591900 0.000000 3.515037 2.973027 4.686493 0.000000 3.515068 4.686470 2.973064 2.858100 0.000000 2.217800 2.380485 3.446441 1.332298 2.375069 0.000000 2.217766 3.446375 2.380491 2.375072 1.332355 1.352600 0.000000 1.373125 1.212963 3.464396 2.472171 3.558959 1.435936 2.272376 0.000000 1.373154 3.464362 1.212995 3.558952 2.472194 2.272415 1.435903 2.293300 0.000000 4.407082 4.292740 4.983142 1.354754 2.412718 2.239498 2.627140 3.624084 4.041318 0.000000 4.407031 4.983022 4.292759 2.412623 1.354754 2.627022 2.239499 4.041232 3.624059 1.394500 0.000000 5.425098 5.016144 6.062742 2.071411 3.392281 3.217827 3.710807 4.522181 5.122589 1.083668 2.166909 0.000000 5.425071 6.062616 5.016201 3.392160 2.071411 3.710689 3.217846 5.122506 4.522186 2.166824 1.083668 2.524900 0.000000 1.7842954 1.3272731 0.7611105 -10.07891 -10.07889 -10.00248 -10.00196 -10.00123 -10.00086 -1.11636 -1.03707 -1.01054 -0.98503 -0.90991 -0.80768 -0.70678 -0.69923 -0.65219 -0.57608 -0.54725 -0.54191 -0.50935 -0.47951 -0.43718 -0.43483 -0.42704 -0.41773 -0.41518 -0.37426 -0.35308 -0.32664 -0.31717 -0.30345 -0.29952 -0.27024 -0.24616 -0.16749 -0.15352 -0.06379 -0.02590 0.06155 0.06196 0.08253 0.09567 0.09723 0.13424 0.16435 0.16921 0.19603 0.19954 0.20936 0.23430 0.23437 0.25545 0.28148 0.28314 0.28377 0.29151 0.31526 0.31802 0.32556 0.33326 0.34896 0.38221 0.39275 0.39889 0.40104 0.41792 0.43937 0.47127 0.49815 0.51545 0.52165 0.55516 0.57329 0.61188 0.64928 0.65500 0.65707 0.69718 0.71835 0.72863 0.77051 0.77753 0.78879 0.81457 0.84850 0.84954 0.86645 0.87937 0.92034 0.94420 1.03656 1.09302 1.09804 1.26522 1.35295 1.48144 1.57957 1.66561 1.69447 22.21755 22.34408 22.44136 22.48999 22.56471 22.68236 31.44792 31.49030 41.44860 41.49216 41.50855 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 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 -18.86219 -18.81676 -18.81676 -14.07541 -14.07540 -10.07891 -10.07889 -10.00248 -10.00196 -10.00123 -10.00086 -1.11636 -1.03707 -1.01054 -0.98503 -0.90991 -0.80768 -0.70678 -0.69923 -0.65219 -0.57608 -0.54725 -0.54191 -0.50935 -0.47951 -0.43718 -0.43483 -0.42704 -0.41773 -0.41518 -0.37426 -0.35308 -0.32664 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0.01832 0.00002 0.00004 0.00001 -0.00030 0.00002 -0.00004 -0.00024 -0.00015 -0.00005 -0.00036 0.00008 0.00019 0.00006 -0.00021 0.02034 0.02043 -0.04084 0.02843 0.07762 -0.06193 0.03574 0.10691 -0.03542 0.00008 0.16473 0.02272 0.00008 -0.14885 0.00068 0.13356 0.02797 -0.00006 0.00002 0.00008 0.02981 0.04858 0.01718 -0.07357 -0.00001 -0.00001 0.00003 0.00001 0.00930 0.00040 -0.03479 0.08501 -0.08164 0.02346 0.04679 -0.11478 -0.00012 -0.08295 0.02216 -0.01360 -0.00035 -0.05182 0.00164 -0.07586 -0.13301 0.02639 0.00013 0.03084 -0.01437 -0.00012 0.03821 -0.13627 -0.05869 0.04775 0.06825 -0.00009 0.05559 -0.08739 0.05220 -0.06664 -0.00064 0.01262 0.02191 0.07475 -0.00022 -0.00020 0.01306 -0.00147 -0.06936 0.11274 0.00074 -0.01197 0.00021 0.12354 -0.08407 0.03449 -0.03871 -0.18860 -0.02426 -0.03811 0.05275 -1.06010 -0.08261 0.98333 0.07143 0.60887 -0.04469 0.01732 -0.01824 0.01704 0.02131 0.00047 -0.00015 0.00243 -0.00235 0.00341 -0.01623 -0.00188 -0.00180 0.00171 -0.00025 -0.00050 -0.00011 0.00149 0.00037 0.00049 0.00173 0.00130 -0.00040 0.00008 -0.00043 0.01103 -0.00757 0.01259 -0.00134 -0.01149 -0.01316 0.01376 -0.00418 -0.01002 -0.03022 0.03272 -0.05463 0.00005 0.09207 0.00163 0.00011 -0.06955 0.00032 0.06801 0.04478 -0.00004 0.00000 0.00012 0.03636 0.09370 0.02011 -0.11884 -0.00012 -0.00008 0.00010 0.00034 0.15515 0.00421 -0.08298 0.18759 -0.87552 0.20817 0.43202 -0.83435 -0.00158 -1.00898 0.75384 0.36507 0.00265 -0.25728 0.02305 -1.04968 -0.99607 0.86206 0.00518 0.93285 -0.49290 -0.00141 0.14033 -1.11171 -1.58691 0.62067 1.90649 -0.00161 0.70673 -2.83540 -0.61029 0.09280 0.00002 0.76650 1.14415 1.01974 -0.00386 0.01640 -0.65757 0.09791 -0.97215 0.04905 -0.00262 0.47839 0.00266 -0.63067 0.15693 -0.47575 1.45057 0.55493 0.41914 0.33192 -0.57294 2.96656 0.15930 -3.35747 -0.52092 -2.38817 0.31523 -0.17368 0.02926 -0.08678 -0.01020 0.01300 -0.01244 0.01221 -0.01472 -0.03475 0.09011 0.02143 0.02708 -0.01830 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 N 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 H 1S 2S 13 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 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 N 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 H 1S|2S|13 H 1S|2S 1.13227 0.85933 0.95387 0.84713 1.25057 1.00626 1.22019 0.36077 0.08191 0.45227 1.13256 0.85905 0.98720 0.84812 1.31971 1.08811 0.96206 0.39519 0.20526 0.32149 1.13256 0.85905 0.98720 0.84814 1.31969 1.08810 0.96206 0.39519 0.20528 0.32150 1.15982 0.83018 0.90107 0.75882 0.93935 1.19052 0.78042 -0.13967 0.25365 0.23811 1.15982 0.83018 0.90108 0.75887 0.93934 1.19048 0.78041 -0.13964 0.25365 0.23811 1.17417 0.81388 0.77532 0.32126 0.93002 0.94339 0.80612 -0.01833 0.14175 0.21430 1.17417 0.81388 0.77532 0.32128 0.93001 0.94339 0.80612 -0.01835 0.14173 0.21431 1.17441 0.81391 0.80740 0.16041 0.90770 0.85559 0.76814 0.14247 0.02664 0.13782 1.17442 0.81391 0.80739 0.16043 0.90770 0.85557 0.76813 0.14247 0.02664 0.13783 1.17441 0.81411 0.78059 0.45712 0.93477 0.93035 0.73509 0.09865 0.13595 0.20021 1.17441 0.81411 0.78059 0.45711 0.93477 0.93036 0.73509 0.09863 0.13596 0.20022 0.51566 0.21341 0.51567 0.21342 5.2036 0.0000 0.0023 5.2036 -56.5027 -78.9154 -57.8672 0.0000 -0.0125 0.0000 7.9257 -14.4870 6.5612 0.0000 -0.0125 0.0000 52.9418 -0.0026 0.0037 12.4955 0.0013 0.0005 -7.4080 -0.0001 0.0091 -0.0010 -883.1005 -823.0761 -53.1518 0.0023 -0.0769 0.0009 -0.0007 0.0191 -0.0001 -303.4800 -173.5364 -120.1881 -0.0020 -0.0260 0.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; 0.000000 2.356927 0.000000 2.356929 4.660301 0.000000 3.685043 3.152601 4.851284 0.000000 3.685044 4.851283 3.152604 2.917419 0.000000 2.361186 2.498104 3.581548 1.358262 2.443032 0.000000 2.361189 3.581549 2.498107 2.443032 1.358260 1.413418 0.000000 1.461899 1.228581 3.562484 2.561771 3.682756 1.500828 2.375675 0.000000 1.461905 3.562487 1.228579 3.682757 2.561769 2.375675 1.500829 2.399393 0.000000 4.589180 4.481101 5.169802 1.370053 2.457213 2.280502 2.686357 3.729918 4.163451 0.000000 4.589182 5.169802 4.481104 2.457215 1.370054 2.686359 2.280501 4.163453 3.729918 1.426211 0.000000 5.620457 5.229361 6.259749 2.099516 3.437859 3.271007 3.780196 4.640205 5.256092 1.094040 2.195409 0.000000 5.620458 6.259749 5.229363 3.437861 2.099516 3.780198 3.271006 5.256093 4.640204 2.195411 1.094039 2.540229 0.000000 1.7115853 1.2127058 0.7097958 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2351 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -564.084054728866 -564.115622829078 -0.031568100211 -564.227774268792 -0.112151439714 -564.017442415422 0.210331853370 -564.248930659083 -0.231488243660 -564.252820228503 -0.003889569420 -564.267553142283 -0.014732913780 -564.274591625978 -0.007038483695 -564.274688631799 -0.000097005820 -564.274698761619 -0.000010129820 -564.274683151079 0.000015610540 -564.274682825645 0.000000325434 -564.274683294266 -0.000000468621 -564.274683288834 0.000000005432 -564.274683315484 -0.000000026650 -564.274683315888 -0.000000000404 -564.274683315911 -0.000000000024 -564.274683315910 0.000000000002 -564.274683315907 0.000000000003 -564.274683316 19 5.631289451008e+02 -2.462851958612e+03 7.640137260567e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22493544. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04725966e+00 -1.66529518e-05 8.99235052e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 7 7 6 6 6 6 6 6 1 1 -0.084936335 -0.000014221 0.000001224 -0.025384680 0.027369511 0.000012073 -0.025371026 -0.027314455 0.000003730 0.012817095 0.020389881 0.000007176 0.012777886 -0.020351108 0.000024123 0.023473252 0.030955694 0.000033213 0.023546257 -0.030984017 0.000006897 0.015450880 0.021914490 -0.000054498 0.015413258 -0.021945304 -0.000031962 0.009015364 0.018882087 0.000018466 0.009058585 -0.018893130 -0.000000777 0.007070824 0.002343326 -0.000010050 0.007068640 -0.002352753 -0.000009614 0.084936335 0.020633882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -564.299714637180 -564.299712955018 0.000001682162 -564.299710581582 0.000002373436 -564.299748177486 -0.000037595903 -564.299755318097 -0.000007140612 -564.299755384203 -0.000000066105 -564.299755398855 -0.000000014652 -564.299755400095 -0.000000001240 -564.299755400109 -0.000000000013 -564.299755400117 -0.000000000008 -564.299755400 10 5.619715437467e+02 -2.425844074299e+03 7.463538768008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22491434. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 13 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 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 N 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 H 1S|2S|13 H 1S|2S 1.13256 0.85907 0.96917 0.89559 1.17830 0.97683 1.21727 0.36798 0.15274 0.47046 1.13260 0.85901 0.99074 0.85166 1.28597 1.09915 0.96783 0.37806 0.22378 0.32929 1.13260 0.85901 0.99074 0.85166 1.28596 1.09917 0.96783 0.37805 0.22379 0.32929 1.15988 0.83015 0.90246 0.77899 0.92499 1.17837 0.78119 -0.12630 0.25728 0.24853 1.15988 0.83015 0.90246 0.77899 0.92499 1.17837 0.78119 -0.12630 0.25728 0.24853 1.17432 0.81400 0.76942 0.39705 0.89864 0.91313 0.78771 -0.02947 0.10572 0.22019 1.17432 0.81400 0.76942 0.39705 0.89864 0.91313 0.78771 -0.02947 0.10572 0.22019 1.17462 0.81391 0.80605 0.25274 0.87801 0.82977 0.73817 0.13879 0.02656 0.14981 1.17462 0.81391 0.80605 0.25274 0.87802 0.82976 0.73817 0.13879 0.02656 0.14981 1.17447 0.81415 0.78045 0.47605 0.92495 0.91587 0.72814 0.09380 0.12948 0.20528 1.17447 0.81415 0.78045 0.47605 0.92495 0.91588 0.72814 0.09380 0.12948 0.20528 0.51041 0.22417 0.51041 0.22417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C H H -0.219967 -0.118104 -0.118101 0.064469 0.064470 -0.050723 -0.050722 0.191570 0.191569 -0.242649 -0.242649 0.265418 0.265419 0.00000 2.31084008e+00 -8.78953480e-05 -1.09908729e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8736 -0.0002 -0.0028 5.8736 -57.4953 -78.3511 -58.7525 -0.0005 0.0042 0.0000 7.3710 -13.4848 6.1138 -0.0005 0.0042 0.0000 64.8518 -0.0054 0.0221 13.8067 -0.0022 -0.0103 -6.4835 -0.0008 0.0011 0.0000 -960.3809 -852.9264 -54.8037 0.0005 0.0877 0.0050 0.0045 0.0869 0.0032 -326.0656 -189.3298 -125.3092 0.0012 0.0436 0.0020 0 -564.2997554 9.289E-9 1.921E-4 5.4801834,-10.0256382,4.5454547,-0.0003954,0.0031357,0.0000337 C01 [X(C6H2N2O3)] 2.3108401 -0.0000879 -0.0010991 @ 0.000043110 -0.000000927 -0.000068570 0.000227859 -0.000091370 -0.000040463 0.000227618 0.000090058 -0.000034099 0.000063727 -0.000009241 -0.000016934 0.000065441 0.000008415 -0.000014433 -0.000579453 -0.000429061 -0.000026989 -0.000581487 0.000429629 -0.000019845 0.000264980 -0.000198962 0.000112604 0.000264870 0.000201410 0.000094369 0.000043677 -0.000045529 0.000007075 0.000042492 0.000045452 0.000006580 -0.000041516 0.000044651 0.000000872 -0.000041318 -0.000044525 -0.000000167 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078482 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H2N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24195.inp" -scrdir="/scratch/" chk=000078482-Freq.chk nprocshared=8 mem=31GB #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 000078482 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 14 14 12 12 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000582 0.000192 0.003854 0.001135 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.420524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.2188804485 114 272 114 38 38 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; 0.000000 2.356927 0.000000 2.356929 4.660301 0.000000 3.685044 3.152602 4.851284 0.000000 3.685044 4.851283 3.152604 2.917418 0.000000 2.361186 2.498104 3.581548 1.358262 2.443032 0.000000 2.361189 3.581549 2.498107 2.443032 1.358260 1.413419 0.000000 1.461899 1.228580 3.562484 2.561772 3.682757 1.500828 2.375676 0.000000 1.461905 3.562487 1.228579 3.682757 2.561769 2.375675 1.500829 2.399393 0.000000 4.589181 4.481102 5.169802 1.370053 2.457213 2.280502 2.686357 3.729919 4.163451 0.000000 4.589183 5.169802 4.481105 2.457214 1.370054 2.686359 2.280501 4.163453 3.729918 1.426210 0.000000 5.620457 5.229361 6.259750 2.099516 3.437859 3.271007 3.780196 4.640206 5.256092 1.094040 2.195409 0.000000 5.620458 6.259749 5.229363 3.437860 2.099516 3.780198 3.271005 5.256093 4.640204 2.195410 1.094039 2.540229 0.000000 C6H2N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1,10.1/rA:13OO1O1N2N2C3C3C3C3C3C3HH/rB:;;;;s4;s5s6;s1s2s6;s1s3s7;s4;s5s10;s10;s11;/rC:;;;;;;;;;;;;; 1.7115854 1.2127056 0.7097957 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= 2485 NPrTT= 13440 LenC2= 2351 LenP2D= 8857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.34D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -564.092162913662 -564.114648028805 -0.022485115143 -564.224108746470 -0.109460717665 -563.789007533170 0.435101213300 -564.256090188675 -0.467082655505 -564.292282954133 -0.036192765459 -564.299324892759 -0.007041938626 -564.299710119786 -0.000385227027 -564.299728544210 -0.000018424424 -564.299730078561 -0.000001534351 -564.299755301783 -0.000025223221 -564.299755377939 -0.000000076156 -564.299755354857 0.000000023082 -564.299755393487 -0.000000038630 -564.299755399038 -0.000000005551 -564.299755399126 -0.000000000089 -564.299755399133 -0.000000000006 -564.299755399136 -0.000000000004 -564.299755399 18 5.619715431691e+02 -2.425844035030e+03 7.463538560137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22491846. IVT= 59344 IEndB= 59344 NGot= 4160749568 MDV= 4139202935 LenX= 4139202935 LenY= 4139189498 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= 6555 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22479744. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.88D-15 2.38D-09 XBig12= 3.46D+02 1.16D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.88D-15 2.38D-09 XBig12= 1.49D+02 2.87D+00. 39 vectors produced by pass 2 Test12= 6.88D-15 2.38D-09 XBig12= 7.51D-01 1.96D-01. 39 vectors produced by pass 3 Test12= 6.88D-15 2.38D-09 XBig12= 1.21D-03 6.19D-03. 39 vectors produced by pass 4 Test12= 6.88D-15 2.38D-09 XBig12= 1.77D-07 7.08D-05. 16 vectors produced by pass 5 Test12= 6.88D-15 2.38D-09 XBig12= 6.20D-11 1.53D-06. 2 vectors produced by pass 6 Test12= 6.88D-15 2.38D-09 XBig12= 1.11D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.431 0.000 102.529 -0.011 0.000 33.142 215.662 0.000 285.102 -0.029 0.001 50.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT228.200S 2017-06-13T10:12:43.000+02:00 -18.85332 -18.82236 -18.82236 -14.08372 -14.08371 -10.08318 -10.08315 -10.02138 -10.02110 -10.01004 -10.00978 -1.06612 -1.02792 -0.98605 -0.97080 -0.90472 -0.79194 -0.69037 -0.68531 -0.62165 -0.56659 -0.53532 -0.53503 -0.48055 -0.47823 -0.43449 -0.43078 -0.42311 -0.41672 -0.40907 -0.37432 -0.35412 -0.31499 -0.31367 -0.30931 -0.30318 -0.27192 -0.25163 -0.17164 -0.15885 -0.07421 -0.04636 0.02830 0.03788 0.07065 0.07263 0.09063 0.10182 0.13727 0.14077 0.17292 0.19921 0.20312 0.21091 0.21854 0.23636 0.26215 0.27788 0.28233 0.29046 0.29790 0.30879 0.31361 0.33514 0.33779 0.37769 0.37864 0.38928 0.39398 0.41605 0.43033 0.44818 0.46526 0.48238 0.51883 0.53281 0.55292 0.60598 0.61503 0.64428 0.64755 0.68996 0.71689 0.71695 0.76722 0.76804 0.77339 0.79603 0.83408 0.84411 0.86641 0.87413 0.91194 0.94916 1.04260 1.08193 1.11473 1.25107 1.34090 1.46681 1.56185 1.66032 1.69206 22.21149 22.33528 22.43474 22.46443 22.53975 22.62082 31.43532 31.47714 41.44178 41.48511 41.49911 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C H H -0.219967 -0.118104 -0.118101 0.064470 0.064470 -0.050724 -0.050723 0.191570 0.191569 -0.242649 -0.242649 0.265418 0.265419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.219967 -0.118104 -0.118101 0.064470 0.064470 -0.050724 -0.050723 0.191570 0.191569 0.022770 0.022770 0.00000 -2.31083911e+00 -1.62118010e-05 1.09878130e-03 1.07431042e+02 7.69879848e-06 1.02528666e+02 -1.11196946e-02 4.64327508e-04 3.31419694e+01 -0.0008 -0.0006 -0.0004 5.2160 10.6471 11.3170 109.3057 152.5463 197.7031 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 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 109.3051 152.5463 197.7030 263.7114 323.9995 381.3753 427.0545 511.8711 512.2548 582.2978 666.6239 671.6190 678.2675 680.1836 773.3020 813.6787 848.2347 870.9735 970.4759 997.1691 1056.0326 1065.3399 1218.8422 1261.2113 1277.7286 1358.6256 1427.6303 1503.4076 1529.0892 1715.0731 1766.4345 3157.0430 3178.5499 7.9280 14.6208 6.3826 9.4744 13.9593 4.2002 11.2649 10.7561 11.8386 13.8992 11.5223 5.4145 8.4240 11.4671 14.0810 10.6854 8.3707 1.2624 1.5268 6.2070 3.7353 6.6886 3.7791 2.4910 10.1465 2.0598 1.9311 12.0751 6.7488 13.1429 13.0109 1.0899 1.0984 0.0558 0.2005 0.1470 0.3882 0.8634 0.3599 1.2104 1.6604 1.8303 2.7767 3.0168 1.4390 2.2833 3.1258 4.9611 4.1682 3.5485 0.5642 0.8472 3.6364 2.4543 4.4726 3.3077 2.3345 9.7599 2.2402 2.3190 16.0803 9.2971 22.7776 23.9196 6.4000 6.5382 0.0000 1.6525 0.0070 0.8939 5.4763 0.0000 23.4473 12.0996 0.5409 0.5376 14.8992 0.0000 22.4777 0.4353 242.8341 0.0001 14.8433 19.0095 0.0000 35.0269 125.5368 10.6134 2.9583 0.1570 21.8454 28.5617 11.6663 6.4792 0.1025 446.5809 81.8248 0.0644 14.3807 8 8 8 7 7 6 6 6 6 6 6 1 1 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.27 0.00 0.00 0.35 0.00 0.00 -0.35 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 0.48 0.00 0.00 -0.48 0.00 0.00 0.61 0.00 0.00 -0.48 0.00 0.00 -0.48 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.30 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.53 0.00 0.00 0.53 0.00 0.00 0.00 -0.39 0.01 0.00 0.39 0.01 0.00 0.21 0.02 0.00 -0.21 0.02 0.00 0.04 -0.19 0.00 -0.04 -0.19 0.00 -0.08 -0.12 0.00 0.08 -0.12 0.00 0.09 0.24 0.00 -0.09 0.24 0.00 0.17 0.38 0.00 -0.17 0.38 0.00 -0.18 0.00 0.00 0.53 -0.23 0.00 0.53 0.23 0.00 -0.19 -0.04 0.00 -0.19 0.04 0.00 -0.12 0.03 0.00 -0.12 -0.03 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 -0.23 -0.01 0.00 -0.23 0.01 0.00 -0.21 0.03 0.00 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.49 0.00 0.00 0.49 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.23 0.00 0.15 0.20 0.00 -0.15 0.20 0.00 0.27 -0.24 0.00 -0.27 -0.24 0.00 0.18 -0.18 0.00 -0.18 -0.18 0.00 0.22 0.11 0.00 -0.22 0.11 0.00 0.19 -0.08 0.00 -0.19 -0.08 0.00 0.31 0.12 0.00 -0.31 0.12 0.00 0.34 0.00 0.00 0.02 0.29 0.00 0.02 -0.29 0.00 -0.15 -0.28 0.00 -0.15 0.28 0.00 0.08 -0.01 0.00 0.08 0.01 0.00 0.18 0.19 0.00 0.18 -0.19 0.00 -0.32 -0.02 0.00 -0.32 0.02 0.00 -0.20 0.19 0.00 -0.20 -0.19 0.00 0.51 0.00 0.00 -0.15 -0.35 0.00 -0.15 0.35 0.00 -0.08 -0.06 0.00 -0.08 0.06 0.00 -0.03 -0.09 0.00 -0.03 0.09 0.00 0.13 -0.39 0.00 0.13 0.39 0.00 -0.13 0.02 0.00 -0.13 -0.02 0.00 -0.10 0.08 0.00 -0.10 -0.08 0.00 0.00 -0.32 0.00 -0.19 0.14 0.00 0.19 0.14 0.00 -0.01 0.10 0.00 0.01 0.10 0.00 0.16 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