Gaussian 09 GINC-KIMIK2020 CBGUSER 000247180 EM64L-G09RevD.01 28-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:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15985.inp" -scrdir="/scratch/" chk=000247180.chk nprocshared=4 mem=7GB #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 000247180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 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 0 0 0 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 5 6 8 8 10 10 11 11 11 12 12 13 6 9 7 9 7 9 11 6 7 8 10 12 14 13 15 16 17 18 13 19 20 1.3775 1.4143 1.2099 1.2013 1.4437 1.4056 1.4907 1.4022 1.4677 1.4111 1.4053 1.3894 1.0946 1.3904 1.0895 1.1078 1.1034 1.1035 1.4089 1.0897 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 7 1 1 5 2 2 4 5 5 12 1 1 3 6 6 13 4 4 4 16 16 17 8 8 13 10 10 12 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 11 11 11 12 12 12 13 13 13 9 9 11 11 7 8 8 5 10 10 4 5 5 12 14 14 3 4 4 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 121.5145 125.2559 118.7027 116.0411 120.7816 118.2748 120.9436 121.7475 115.6578 122.5947 119.0183 127.1554 113.8263 119.9496 118.787 121.2633 115.3194 116.8741 127.8065 117.7703 119.8861 122.3436 109.8483 110.507 110.5458 108.5322 108.6251 108.7291 120.5007 120.0493 119.45 120.9099 119.6431 119.447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 9 9 6 6 9 9 11 11 7 7 11 11 7 7 7 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 14 14 6 6 15 15 8 8 19 19 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 6 6 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 10 3 4 2 5 2 5 1 3 1 3 16 17 18 16 17 18 1 10 1 10 2 4 2 4 12 14 12 14 13 15 13 15 13 19 13 19 12 20 12 20 10 20 10 20 -0.0577 179.9538 179.948 0.0035 179.8701 -0.0973 -0.321 179.7116 0.0784 -179.8582 -179.7351 0.3284 4.4039 -115.3178 124.2653 -175.7698 64.5085 -55.9084 0.0339 -179.9784 -179.9781 0.0096 -179.9252 0.039 0.0871 -179.9486 -0.0049 179.9974 179.9831 -0.0146 179.9802 -0.0175 -0.0082 179.9941 -0.0009 179.9984 179.9967 -0.004 0.002 -179.9996 179.9996 -0.002 0.0024 -179.996 -179.9969 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4028 LenP2D= 14372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.82D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.01042 0.01259 0.01573 0.01745 0.01881 0.01994 0.02044 0.02062 0.02094 0.02108 0.02130 0.02158 0.03466 0.05211 0.07308 0.07423 0.14963 0.15277 0.16000 0.16002 0.16009 0.16042 0.16095 0.19535 0.21997 0.22806 0.24300 0.24781 0.25002 0.25272 0.26124 0.28906 0.32539 0.32868 0.33309 0.33485 0.34285 0.34502 0.34625 0.34837 0.34926 0.35506 0.38449 0.40183 0.41371 0.42896 0.44527 0.46338 0.46749 0.47486 0.49231 0.82224 1.03351 RFO step: Lambda=-3.54908864D-07. 1 2 3 0.00115178 0.00000177 0.00000000 0.00000175 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 D42 D43 D44 D45 D46 2.66500 2.68462 2.38255 2.34609 2.70889 2.66130 2.80565 2.67119 2.79221 2.68013 2.66149 2.65686 2.06858 2.66339 2.06595 2.07695 2.08253 2.08196 2.68527 2.06782 2.06932 2.11891 2.19484 2.06966 2.01868 2.09763 2.07706 2.10850 2.11466 2.04240 2.12613 2.11051 2.16984 2.00283 2.09487 2.05865 2.12966 2.07811 2.03749 2.16758 2.06680 2.08513 2.13126 1.87322 1.91962 1.91801 1.92714 1.92998 1.89601 2.09318 2.09682 2.09318 2.10834 2.08244 2.09241 -0.00015 3.14150 -3.13896 0.00089 -3.14130 0.00158 -0.00146 3.14142 -0.00168 3.13807 -3.14156 -0.00181 0.02108 -2.07600 2.12066 -3.12210 1.06401 -1.02251 0.00007 -3.14158 3.14157 -0.00009 -3.14097 -0.00071 0.00072 3.14098 0.00012 -3.14146 -3.14157 0.00003 3.14151 0.00000 -0.00002 -3.14153 -0.00005 3.14156 3.14153 -0.00004 0.00010 -3.14151 -3.14158 0.00000 -0.00007 3.14155 3.14151 -0.00006 -0.00008 0.00014 0.00012 0.00021 0.00009 -0.00011 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00006 -0.00008 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00004 0.00004 0.00000 0.00005 0.00000 -0.00003 0.00009 -0.00004 0.00008 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00002 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 -0.00004 0.00002 -0.00006 -0.00007 0.00010 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00003 0.00004 -0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00013 -0.00009 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00006 -0.00003 0.00001 0.00002 0.00004 0.00003 0.00000 -0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00030 -0.00039 -0.00087 0.00070 0.00092 0.00000 0.00095 0.00003 -0.00056 0.00110 -0.00058 0.00108 0.00086 0.00091 0.00087 0.00089 0.00094 0.00090 -0.00030 -0.00020 -0.00017 -0.00007 -0.00052 0.00043 -0.00066 0.00030 0.00004 -0.00002 0.00017 0.00011 0.00015 0.00010 0.00006 0.00000 -0.00001 -0.00003 0.00006 0.00003 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00006 0.00017 0.00003 0.00001 -0.00019 -0.00003 0.00009 0.00000 0.00006 0.00008 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00008 -0.00001 0.00000 0.00001 -0.00008 0.00000 -0.00014 0.00014 -0.00002 0.00005 -0.00003 0.00008 0.00006 -0.00014 -0.00028 0.00031 -0.00003 0.00004 -0.00005 0.00001 0.00016 0.00006 -0.00021 0.00014 -0.00014 0.00000 -0.00007 -0.00013 0.00019 0.00035 -0.00026 -0.00009 -0.00005 0.00007 -0.00002 -0.00004 0.00002 0.00002 0.00006 0.00005 -0.00045 -0.00024 -0.00009 -0.00038 0.00028 -0.00001 0.00042 0.00065 0.00007 0.00029 -0.00471 -0.00502 -0.00496 -0.00439 -0.00470 -0.00463 -0.00002 -0.00001 0.00001 0.00002 -0.00014 0.00016 -0.00017 0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00010 0.00013 0.00004 -0.00015 -0.00001 0.00007 0.00001 0.00005 0.00006 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00006 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00010 0.00007 0.00000 0.00005 -0.00005 0.00008 0.00004 -0.00011 -0.00015 0.00022 -0.00007 0.00003 -0.00002 -0.00001 0.00014 0.00001 -0.00015 0.00011 -0.00013 0.00002 -0.00003 -0.00010 0.00019 0.00028 -0.00027 -0.00007 -0.00004 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00024 -0.00034 -0.00132 0.00046 0.00083 -0.00038 0.00122 0.00001 -0.00013 0.00175 -0.00051 0.00137 -0.00385 -0.00411 -0.00408 -0.00350 -0.00376 -0.00373 -0.00032 -0.00021 -0.00016 -0.00005 -0.00067 0.00059 -0.00083 0.00043 0.00002 -0.00004 0.00018 0.00012 0.00016 0.00010 0.00006 0.00000 -0.00001 -0.00003 0.00006 0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00004 0.00003 2.66498 2.68464 2.38255 2.34619 2.70902 2.66134 2.80550 2.67118 2.79228 2.68014 2.66154 2.65692 2.06856 2.66339 2.06597 2.07696 2.08249 2.08203 2.68529 2.06782 2.06933 2.11887 2.19487 2.06956 2.01876 2.09763 2.07711 2.10845 2.11473 2.04243 2.12602 2.11036 2.17006 2.00276 2.09490 2.05863 2.12965 2.07825 2.03750 2.16743 2.06690 2.08500 2.13128 1.87319 1.91952 1.91820 1.92742 1.92971 1.89594 2.09314 2.09688 2.09317 2.10831 2.08246 2.09242 -0.00039 3.14116 -3.14028 0.00134 -3.14046 0.00120 -0.00024 3.14143 -0.00181 3.13982 3.14111 -0.00045 0.01723 -2.08011 2.11658 -3.12559 1.06025 -1.02625 -0.00024 3.14140 3.14141 -0.00014 3.14155 -0.00012 -0.00010 3.14142 0.00014 -3.14150 -3.14139 0.00015 -3.14151 0.00010 0.00004 -3.14154 -0.00005 3.14153 -3.14159 -0.00001 0.00005 -3.14155 -3.14155 0.00002 -0.00005 3.14156 3.14155 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000042 0.006002 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.686629e-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 R21 1 1 2 3 4 4 4 5 5 5 6 8 8 10 10 11 11 11 12 12 13 6 9 7 9 7 9 11 6 7 8 10 12 14 13 15 16 17 18 13 19 20 1.4103 1.4206 1.2608 1.2415 1.4335 1.4083 1.4847 1.4135 1.4776 1.4183 1.4084 1.4059 1.0946 1.4094 1.0933 1.0991 1.102 1.1017 1.421 1.0942 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 7 7 9 6 6 7 1 1 5 2 2 4 5 5 12 1 1 3 6 6 13 4 4 4 16 16 17 8 8 13 10 10 12 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 11 11 11 12 12 12 13 13 13 9 9 11 11 7 8 8 5 10 10 4 5 5 12 14 14 3 4 4 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 121.4047 125.7552 118.5827 115.6621 120.1853 119.0066 120.8081 121.1611 117.0208 121.8182 120.9235 124.3226 114.7539 120.0272 117.9521 122.0207 119.0668 116.7398 124.1933 118.4188 119.469 122.1122 107.3273 109.9861 109.8937 110.417 110.5796 108.6331 119.9305 120.139 119.9306 120.7988 119.3151 119.8861 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D45 9 9 6 6 9 9 11 11 7 7 11 11 7 7 7 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 5 5 14 14 6 6 15 15 8 8 19 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 6 6 9 9 7 7 7 7 9 9 9 9 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 10 3 4 2 5 2 5 1 3 1 3 16 17 18 16 17 18 1 10 1 10 2 4 2 4 12 14 12 14 13 15 13 15 13 19 13 19 12 20 12 20 10 20 10 -0.0088 179.9946 -179.8491 0.0508 -179.9831 0.0905 -0.0837 179.9899 -0.0962 179.798 180.0018 -0.1039 1.2077 -118.9461 121.5049 -178.883 60.9633 -58.5858 0.0043 180.0008 179.9985 -0.0051 180.0355 -0.0409 0.0415 179.965 0.0069 -179.9924 -179.999 0.0018 -180.0045 0.0 -0.0011 -179.9966 -0.0026 179.9982 -180.0034 -0.0025 0.0055 -179.9955 -179.9991 -0.0002 -0.0037 179.9973 179.9954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.086709 0.000000 2.212813 4.630659 0.000000 2.402799 2.289767 2.342845 0.000000 2.428230 2.400671 4.050519 2.439345 0.000000 1.377530 3.634251 3.481542 2.770919 1.402165 0.000000 2.879499 1.209947 3.658025 1.443721 1.467693 2.495310 0.000000 3.693568 2.934369 5.457430 3.756916 1.411083 2.414896 2.505017 0.000000 1.414336 3.597630 1.201256 1.405629 2.854642 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-1.87967 -0.36587 1.43283 2.26430 -1.41252 -0.58561 -2.51049 -0.20925 -0.02266 -0.21774 -0.07947 -0.05153 0.08907 -0.01497 0.00015 -0.07335 0.02711 0.05775 -0.02332 -0.01717 -0.04109 0.00565 -0.02055 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 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 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1.02092 0.43154 0.19958 0.35717 1.13246 0.85919 0.97746 0.82608 1.17523 1.19173 1.04340 0.28432 0.31143 0.36203 1.15926 0.83099 0.82774 0.71685 0.97249 0.94900 1.14828 0.13746 0.07331 0.44559 1.17421 0.81390 0.74858 0.44001 0.91878 0.90771 0.83926 -0.03158 -0.18441 0.25334 1.17438 0.81381 0.77626 0.31263 0.83543 0.91221 0.81431 -0.04228 -0.03433 0.19223 1.17447 0.81390 0.79322 0.18975 0.89471 0.87250 0.75459 0.07815 0.07111 0.15531 1.17438 0.81400 0.75624 0.55388 0.91689 0.96403 0.73635 0.02363 0.16739 0.21213 1.17440 0.81431 0.79590 0.14196 0.82673 0.87504 0.80925 0.08012 0.14944 0.14792 1.17432 0.81408 0.75200 0.53301 0.90710 0.95562 0.78102 0.03012 0.17955 0.23286 1.17424 0.81439 0.73393 0.70923 0.76579 0.95521 0.96607 0.08013 0.19060 0.21767 1.17436 0.81415 0.75360 0.52605 0.94371 0.91944 0.76699 0.10750 -0.00457 0.23990 1.17442 0.81412 0.76077 0.51633 0.94606 0.92793 0.73433 0.10400 -0.02201 0.23060 0.51009 0.21732 0.51083 0.21577 0.50000 0.22577 0.50819 0.23748 0.50753 0.23717 0.51673 0.24124 0.51582 0.24160 2.7322 0.8321 0.0157 2.8562 -62.8444 -83.8167 -74.8868 -8.1588 0.0078 -0.0143 11.0049 -9.9675 -1.0375 -8.1588 0.0078 -0.0143 31.4461 -15.7563 1.0528 34.9355 24.4975 0.2843 -10.7086 -2.2020 0.2972 0.0096 -1764.9701 -911.5955 -80.4904 -70.2655 -0.3956 4.6939 -0.3869 -2.1098 0.3911 -469.0388 -355.2984 -158.7850 0.0886 -0.2158 12.1877 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:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.146839 0.000000 2.296361 4.688554 0.000000 2.408717 2.345640 2.343029 0.000000 2.459657 2.423560 4.122690 2.451913 0.000000 1.410258 3.677918 3.584519 2.789673 1.413535 0.000000 2.887049 1.260793 3.669045 1.433485 1.477575 2.506313 0.000000 3.742064 2.920220 5.539677 3.770060 1.418262 2.440043 2.518187 0.000000 1.420642 3.658294 1.241497 1.408302 2.881955 2.468803 2.529314 4.299581 0.000000 2.403567 4.884204 4.699722 4.196544 2.465946 1.408398 3.811135 2.844142 3.724681 0.000000 3.746313 2.800538 2.766544 1.484688 3.824958 4.273655 2.509108 5.022490 2.449200 5.679428 0.000000 4.217127 4.323555 6.321476 4.896717 2.446182 2.807316 3.803684 1.405949 5.123927 2.461000 6.257090 0.000000 3.691475 5.128547 5.966471 5.061425 2.824665 2.420616 4.302132 2.447350 4.888000 1.409404 6.526558 1.420985 0.000000 4.615139 2.597584 6.161097 4.116377 2.159890 3.420756 2.705045 1.094644 4.929437 3.938336 5.143950 2.192484 3.453794 0.000000 2.604789 5.822491 4.777278 4.797259 3.446617 2.166508 4.672431 3.937138 4.024671 1.093256 6.243347 3.463534 2.195400 5.031066 0.000000 4.501469 2.265613 3.839335 2.093860 3.973737 4.742628 2.506737 4.946242 3.352759 6.138681 1.099075 6.288530 6.788448 4.830272 6.840561 0.000000 4.073589 3.544645 2.759992 2.130076 4.444442 4.752676 3.226005 5.668027 2.741306 6.123806 1.102028 6.855243 7.043259 5.827277 6.599770 1.807621 0.000000 4.060105 3.569452 2.728289 2.128684 4.453475 4.750608 3.240337 5.682881 2.722494 6.120996 1.101728 6.866563 7.047067 5.848335 6.591179 1.809154 1.790005 0.000000 5.311211 5.004527 7.403905 5.882560 3.439463 3.901527 4.687823 2.172317 6.197028 3.448132 7.185390 1.094241 2.183620 2.535840 4.366938 7.109593 7.800336 7.814631 0.000000 4.568102 6.205576 6.864316 6.125102 3.919701 3.413781 5.397166 3.437796 5.851381 2.167213 7.598426 2.183799 1.095038 4.362015 2.526863 7.881664 8.092114 8.094785 2.512590 0.000000 1.5157253 0.6747893 0.4683173 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 4024 LenP2D= 14314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.516599593901 -626.158356298529 0.358243295372 -626.607707586422 -0.449351287893 -626.821728652616 -0.214021066195 -626.822406454767 -0.000677802151 -626.827320526561 -0.004914071794 -626.827566760165 -0.000246233604 -626.827615743464 -0.000048983298 -626.827628789297 -0.000013045833 -626.827630368529 -0.000001579233 -626.827656798543 -0.000026430014 -626.827656885327 -0.000000086784 -626.827657036368 -0.000000151042 -626.827657112091 -0.000000075722 -626.827657120458 -0.000000008368 -626.827657120808 -0.000000000350 -626.827657120822 -0.000000000014 -626.827657120822 0.000000000000 -626.827657121 18 6.245504424835e+02 -2.992123802050e+03 9.768731700252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07493977e+00 3.27358761e-01 6.16613182e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001520277 -0.004764471 0.000003249 -0.003121611 0.072726027 -0.000051618 -0.058833359 -0.031529117 -0.000039876 -0.006368181 -0.003396726 -0.000311392 0.003895162 0.004301619 -0.000020146 0.008252032 -0.004039215 0.000056237 -0.002862207 -0.063456655 0.000000711 -0.004758171 0.010815676 -0.000015220 0.037602495 0.028349516 -0.000030380 -0.004102135 -0.002622174 -0.000001264 -0.001992372 0.003470706 -0.000672773 0.011451738 0.004468460 0.000018268 0.013034413 -0.003508727 0.000033106 -0.001201769 0.000083887 -0.000003569 -0.001157802 -0.002129170 -0.000003215 0.005129740 -0.005991782 0.000492080 0.000813611 -0.001719885 -0.000340069 0.001562467 -0.001968190 0.000879683 0.002692789 0.001921349 0.000004511 0.001483436 -0.001011128 0.000001675 0.072726027 0.016738194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.837036807893 -626.837050610290 -0.000013802397 -626.837049762557 0.000000847733 -626.837050723153 -0.000000960596 -626.837050737880 -0.000000014726 -626.837050744233 -0.000000006354 -626.837050744524 -0.000000000291 -626.837050744533 -0.000000000009 -626.837050744535 -0.000000000002 -626.837050745 9 6.239836943073e+02 -2.978178959850e+03 9.702318043316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 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 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 -18.846269 -18.776889 -18.770602 -14.083741 -10.079663 -10.039775 -10.006853 -9.952508 -9.943106 -9.941307 -9.939558 -9.938938 -9.934574 -1.052442 -0.984140 -0.975994 -0.887605 -0.814555 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 1.13236 0.85927 0.95335 0.89085 0.97385 1.20183 1.25803 0.12412 0.38023 0.45961 1.13253 0.85915 0.97557 0.86122 1.31463 1.03862 1.01932 0.45051 0.21688 0.37274 1.13254 0.85913 0.98030 0.84899 1.12358 1.20919 1.04337 0.27751 0.34515 0.37638 1.15925 0.83099 0.82886 0.71032 0.97872 0.95184 1.14106 0.13056 0.07236 0.43943 1.17425 0.81391 0.74921 0.45283 0.91490 0.90251 0.82978 -0.04015 -0.18974 0.25244 1.17443 0.81384 0.77383 0.34079 0.82066 0.90206 0.81648 -0.04470 -0.03599 0.19757 1.17453 0.81394 0.79118 0.22119 0.88536 0.86098 0.74510 0.08032 0.05826 0.16719 1.17440 0.81401 0.75687 0.56346 0.90925 0.96352 0.73152 0.02018 0.16711 0.21171 1.17447 0.81434 0.79582 0.15978 0.82157 0.85621 0.79981 0.07026 0.14959 0.15435 1.17434 0.81410 0.75184 0.54321 0.89933 0.95363 0.77723 0.02664 0.17231 0.23526 1.17424 0.81435 0.73641 0.70838 0.76655 0.95661 0.96843 0.07507 0.18358 0.21674 1.17439 0.81417 0.75414 0.53711 0.93826 0.91395 0.75954 0.10585 -0.00073 0.24201 1.17445 0.81414 0.76078 0.52739 0.93897 0.92104 0.73187 0.10587 -0.01911 0.23387 0.50872 0.21437 0.50904 0.22118 0.50324 0.22319 0.50803 0.23607 0.50799 0.23590 0.51409 0.24468 0.51411 0.24380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.233498 -0.241168 -0.196154 -0.243391 0.140056 0.241034 0.201958 -0.312036 0.203809 -0.347897 -0.600352 -0.238694 -0.189258 0.276907 0.269780 0.273573 0.255904 0.256109 0.241230 0.242090 0.00000 1.23027582e+00 2.37091147e-01 -2.19147281e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1270 0.6026 -0.0056 3.1846 -63.2503 -84.4483 -75.2754 -8.1801 0.0432 0.0475 11.0744 -10.1236 -0.9507 -8.1801 0.0432 0.0475 40.6943 -17.9302 0.5797 37.2503 25.2752 -0.0151 -10.2599 -2.2280 0.1875 -0.2138 -1808.2521 -924.9176 -81.2026 -78.3101 0.4305 0.5641 1.7465 -0.3299 1.7476 -479.3369 -362.6462 -161.3162 0.6611 0.1337 10.3881 0 -626.8370507 6.493E-9 9.561E-5 8.2335205,-7.5266833,-0.7068372,-6.0816986,0.0320932,0.0353091 C01 [X(C9H7N1O3)] 1.2302758 0.2370911 -0.0021915 @ 0.000198662 -0.000096318 -0.000039508 -0.000080184 0.000108003 0.000062257 -0.000155735 -0.000143101 -0.000117660 -0.000148034 -0.000166877 0.000003017 0.000029045 -0.000004319 0.000042367 -0.000197263 -0.000064498 -0.000022669 0.000205870 -0.000056569 -0.000185465 -0.000023544 0.000009094 0.000007651 0.000080624 0.000364404 0.000278591 0.000075131 0.000082614 -0.000006749 0.000053674 0.000036027 0.000033035 0.000022680 0.000011819 -0.000003180 -0.000017339 -0.000026833 0.000006632 -0.000011104 -0.000005222 -0.000001870 -0.000012114 -0.000014606 0.000000140 0.000006239 0.000001277 -0.000019246 0.000000054 -0.000043217 -0.000022975 -0.000023249 0.000020273 -0.000014045 -0.000000187 -0.000006174 -0.000002521 -0.000003224 -0.000005778 0.000002195 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000247180 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16473.inp" -scrdir="/scratch/" chk=000247180-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 000247180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 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 0 0 0 2 0 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 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| 0.000392 0.000100 0.038126 0.009074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.870757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.1264020600 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.146839 0.000000 2.296362 4.688554 0.000000 2.408718 2.345640 2.343028 0.000000 2.459657 2.423559 4.122690 2.451913 0.000000 1.410258 3.677918 3.584519 2.789674 1.413536 0.000000 2.887049 1.260793 3.669045 1.433485 1.477575 2.506313 0.000000 3.742064 2.920219 5.539677 3.770060 1.418262 2.440043 2.518188 0.000000 1.420642 3.658294 1.241496 1.408302 2.881955 2.468803 2.529314 4.299581 0.000000 2.403567 4.884204 4.699723 4.196544 2.465947 1.408399 3.811136 2.844142 3.724681 0.000000 3.746313 2.800539 2.766544 1.484688 3.824958 4.273655 2.509108 5.022490 2.449200 5.679429 0.000000 4.217127 4.323554 6.321477 4.896717 2.446182 2.807316 3.803684 1.405949 5.123928 2.461000 6.257090 0.000000 3.691475 5.128546 5.966471 5.061425 2.824665 2.420615 4.302132 2.447350 4.888000 1.409403 6.526557 1.420985 0.000000 4.615139 2.597584 6.161097 4.116378 2.159890 3.420757 2.705046 1.094644 4.929438 3.938336 5.143951 2.192484 3.453794 0.000000 2.604788 5.822490 4.777278 4.797259 3.446618 2.166507 4.672431 3.937138 4.024671 1.093255 6.243347 3.463534 2.195400 5.031066 0.000000 4.501470 2.265613 3.839335 2.093861 3.973737 4.742629 2.506737 4.946242 3.352760 6.138682 1.099076 6.288530 6.788447 4.830273 6.840561 0.000000 4.073589 3.544646 2.759992 2.130076 4.444442 4.752677 3.226005 5.668028 2.741307 6.123807 1.102028 6.855243 7.043259 5.827278 6.599771 1.807622 0.000000 4.060106 3.569452 2.728289 2.128683 4.453474 4.750608 3.240336 5.682881 2.722494 6.120997 1.101727 6.866563 7.047066 5.848336 6.591179 1.809154 1.790005 0.000000 5.311211 5.004527 7.403905 5.882561 3.439464 3.901527 4.687823 2.172317 6.197028 3.448132 7.185391 1.094241 2.183619 2.535840 4.366938 7.109594 7.800337 7.814631 0.000000 4.568102 6.205575 6.864317 6.125103 3.919702 3.413781 5.397166 3.437796 5.851381 2.167213 7.598426 2.183799 1.095039 4.362015 2.526863 7.881664 8.092115 8.094785 2.512589 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,12,13,8,10,5,6,7,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:20OO1O1NC3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;;s1s5;s2s4s5;s5;s1s3s4;s6;s4;s8;s10s12;s8;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.5157253 0.6747893 0.4683173 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= 4278 NPrTT= 22449 LenC2= 4024 LenP2D= 14314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.22D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.517881941380 -626.005597860802 0.512284080578 -626.530219981133 -0.524622120331 -626.830140961921 -0.299920980788 -626.829079782603 0.001061179318 -626.827691217104 0.001388565500 -626.836875632364 -0.009184415260 -626.836922505670 -0.000046873306 -626.836932695802 -0.000010190132 -626.836933833048 -0.000001137246 -626.837045201813 -0.000111368766 -626.837045426761 -0.000000224947 -626.837045394147 0.000000032614 -626.837045458341 -0.000000064194 -626.837045460759 -0.000000002419 -626.837045460960 -0.000000000201 -626.837045461004 -0.000000000044 -626.837045461016 -0.000000000012 -626.837045461 18 6.239837578249e+02 -2.978179099416e+03 9.702318940696e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 3.41D+02 1.05D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.26D+02 1.79D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 6.68D-01 9.43D-02. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 4.58D-04 2.55D-03. 50 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.42D-07 3.83D-05. 12 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 1.09D-11 4.32D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.44D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.057 2.892 122.177 -0.062 0.031 48.590 302.616 16.225 295.501 -0.121 0.041 72.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT715.600S 2018-01-28T19:02:53.000+01:00 -18.84627 -18.77689 -18.77060 -14.08374 -10.07966 -10.03977 -10.00685 -9.95251 -9.94310 -9.94131 -9.93956 -9.93894 -9.93457 -1.05244 -0.98414 -0.97599 -0.88761 -0.81456 -0.73177 -0.71687 -0.67697 -0.62839 -0.61109 -0.58144 -0.55248 -0.50508 -0.46668 -0.46335 -0.45107 -0.42780 -0.41387 -0.40478 -0.39946 -0.39041 -0.38369 -0.37667 -0.35908 -0.35565 -0.35153 -0.32432 -0.31451 -0.26563 -0.26004 -0.25741 -0.23969 -0.23867 -0.10545 -0.06949 -0.05051 -0.00099 0.03040 0.06576 0.08594 0.09240 0.10732 0.11454 0.11825 0.13096 0.13998 0.14469 0.16270 0.17725 0.18548 0.19399 0.19538 0.20112 0.23225 0.23810 0.24709 0.24947 0.26793 0.27366 0.27796 0.28966 0.29831 0.30831 0.31436 0.33250 0.33275 0.33865 0.35566 0.36345 0.36791 0.38794 0.39357 0.40179 0.41461 0.43416 0.43794 0.45185 0.47112 0.49621 0.49751 0.51411 0.56497 0.57959 0.59002 0.59044 0.61834 0.63563 0.67507 0.68590 0.71374 0.71916 0.72983 0.76951 0.82520 0.83238 0.84579 0.86665 0.89418 0.89589 0.92993 0.95972 0.97463 0.97685 0.99411 1.03989 1.06053 1.09531 1.10573 1.12286 1.16971 1.18445 1.21634 1.27770 1.39533 1.44848 1.61396 1.67131 1.72230 22.23326 22.35418 22.46927 22.53811 22.54512 22.55240 22.64029 22.65038 22.74672 31.45086 41.47876 41.52387 41.53640 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 O O O N C C C C C C C C C H H H H H H H -0.233523 -0.241163 -0.196152 -0.243400 0.140135 0.241050 0.201887 -0.312065 0.203858 -0.347902 -0.600377 -0.238709 -0.189253 0.276904 0.269787 0.273577 0.255911 0.256118 0.241228 0.242088 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 -0.233523 -0.241163 -0.196152 -0.243400 0.140135 0.241050 0.201887 -0.035160 0.203858 -0.078115 0.185229 0.002519 0.052835 0.00000 1.22243735e+00 2.74640182e-01 -1.27463486e-03 1.64057179e+02 2.89242403e+00 1.22177202e+02 -6.20385050e-02 3.11768302e-02 4.85901193e+01 -12.4029 -0.0010 -0.0008 -0.0008 4.4652 9.3530 81.0355 90.8775 109.3603 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 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