Gaussian 09 GINC-KIMIK2020 CBGUSER 000029147 EM64L-G09RevD.01 3-May-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 144.08709999999996 0 1 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9560.inp" -scrdir="/scratch/" chk=000029147.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 4 6 18 19 9 6 7 8 12 13 10 14 11 15 10 11 16 17 1.2549 1.2547 1.4603 1.0192 1.0191 1.4199 1.4913 1.3948 1.3949 1.0959 1.096 1.3948 1.0869 1.3949 1.0869 1.395 1.3949 1.0872 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 18 1 1 2 6 6 7 3 3 3 5 5 12 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 19 2 9 9 7 8 8 5 12 13 12 13 13 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 110.1942 110.2033 106.7306 122.0195 118.9917 118.9888 120.0118 119.985 120.0032 109.3675 109.6879 109.6804 110.8682 110.8606 106.332 119.9962 120.7065 119.2972 120.0006 120.7062 119.2932 120.0016 120.0061 119.9923 120.0097 117.9732 122.017 119.998 117.9789 122.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 1 1 2 2 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 4 4 11 11 4 4 10 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 5 12 13 5 12 13 10 11 10 11 3 12 13 3 12 13 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 58.7752 -63.0148 -179.4489 -58.7532 179.4567 63.0227 -0.0175 -179.9662 179.977 0.0283 90.001 -148.9224 -31.0613 -90.0377 31.0389 148.9001 179.9707 -0.104 0.0094 179.9347 -179.9656 0.1059 -0.0043 -179.9328 -0.0103 179.9856 -179.9366 0.0593 0.0 -179.9959 179.9295 -0.0664 -179.9426 0.0616 0.006 -179.9897 179.9478 -0.0565 -0.0009 179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3202 LenP2D= 11566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.32D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.00894 0.01429 0.01476 0.01686 0.01944 0.02139 0.02156 0.02156 0.02157 0.02157 0.02159 0.02173 0.04965 0.06568 0.09788 0.10192 0.13424 0.15059 0.15999 0.16000 0.16000 0.16058 0.16258 0.21651 0.22000 0.22924 0.24093 0.24964 0.24999 0.25000 0.26297 0.31491 0.34126 0.34139 0.35127 0.35151 0.35173 0.35201 0.36965 0.40395 0.42268 0.42747 0.44384 0.44479 0.46473 0.46483 0.46559 0.49976 0.75423 0.81478 RFO step: Lambda=-1.68703898D-06. 1 2 3 0.00179300 0.00000444 0.00000000 0.00000751 0.00000619 0.00000619 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.44320 2.44320 2.80095 1.93724 1.93724 2.79959 2.89226 2.68605 2.68605 2.08785 2.08785 2.65986 2.07250 2.65986 2.07250 2.67011 2.67010 2.06572 2.06572 1.99320 1.99321 1.94867 2.16205 2.06057 2.06056 2.10557 2.10558 2.07084 1.98496 1.88209 1.88209 1.92162 1.92162 1.86719 2.11547 2.08335 2.08434 2.11547 2.08335 2.08434 2.07718 2.07718 2.12880 2.06787 2.13316 2.08213 2.06787 2.13316 2.08213 1.13620 -1.00005 -3.01073 -1.13626 3.01067 0.99999 -0.00505 -3.13858 3.13860 0.00507 1.54408 -2.62479 -0.57023 -1.54434 0.56998 2.62453 -3.07971 0.07024 0.00975 -3.12349 3.07971 -0.07024 -0.00975 3.12349 -0.00190 -3.13500 3.13133 -0.00177 0.00191 3.13501 -3.13133 0.00178 -3.13962 -0.00627 -0.00634 3.12702 3.13962 0.00626 0.00633 -3.12702 -0.00019 -0.00020 -0.00022 0.00003 0.00003 -0.00019 0.00034 0.00010 0.00010 0.00006 0.00006 0.00010 0.00000 0.00010 0.00000 0.00007 0.00007 0.00006 0.00006 0.00010 0.00010 -0.00006 0.00023 -0.00012 -0.00011 0.00003 0.00003 -0.00006 0.00011 0.00003 0.00003 -0.00008 -0.00008 -0.00003 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00007 0.00009 0.00009 -0.00019 0.00013 -0.00023 0.00009 0.00013 -0.00023 0.00009 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00006 -0.00007 0.00000 0.00007 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00030 -0.00029 -0.00169 -0.00050 -0.00050 0.00059 0.00092 0.00006 0.00006 0.00005 0.00005 0.00022 -0.00001 0.00022 -0.00001 0.00014 0.00014 -0.00001 -0.00001 0.00177 0.00177 0.00184 -0.00036 0.00018 0.00018 -0.00006 -0.00006 0.00011 -0.00015 0.00039 0.00039 -0.00004 -0.00004 -0.00056 -0.00008 -0.00013 0.00021 -0.00008 -0.00012 0.00020 0.00005 0.00005 -0.00010 0.00007 -0.00002 -0.00006 0.00007 -0.00002 -0.00006 0.00302 0.00289 0.00315 -0.00303 -0.00316 -0.00290 0.00006 -0.00009 0.00008 -0.00006 -0.00015 0.00022 -0.00052 0.00016 0.00053 -0.00021 0.00017 0.00001 -0.00014 -0.00030 -0.00017 -0.00001 0.00014 0.00030 -0.00011 0.00022 0.00004 0.00037 0.00011 -0.00022 -0.00005 -0.00038 0.00022 -0.00010 0.00037 0.00005 -0.00022 0.00010 -0.00037 -0.00005 -0.00024 -0.00024 -0.00041 0.00005 0.00005 -0.00087 0.00054 0.00005 0.00005 0.00016 0.00016 -0.00003 -0.00002 -0.00003 -0.00002 -0.00008 -0.00008 0.00019 0.00019 0.00101 0.00101 0.00030 0.00133 -0.00067 -0.00066 0.00007 0.00006 -0.00014 0.00068 0.00074 0.00074 -0.00083 -0.00082 -0.00052 -0.00008 0.00060 -0.00051 -0.00008 0.00059 -0.00051 0.00029 0.00030 -0.00059 0.00044 -0.00127 0.00083 0.00044 -0.00127 0.00083 0.00119 0.00126 0.00112 -0.00120 -0.00113 -0.00127 0.00033 0.00040 -0.00041 -0.00033 -0.00002 0.00080 -0.00084 0.00003 0.00085 -0.00079 -0.00027 -0.00067 -0.00032 -0.00072 0.00028 0.00067 0.00032 0.00071 0.00011 -0.00015 0.00051 0.00025 -0.00012 0.00015 -0.00051 -0.00025 0.00018 0.00043 0.00011 0.00035 -0.00018 -0.00043 -0.00011 -0.00035 -0.00054 -0.00053 -0.00210 -0.00045 -0.00045 -0.00028 0.00146 0.00010 0.00011 0.00021 0.00021 0.00019 -0.00003 0.00019 -0.00003 0.00007 0.00007 0.00017 0.00017 0.00275 0.00275 0.00210 0.00097 -0.00048 -0.00048 0.00001 0.00000 -0.00003 0.00053 0.00113 0.00112 -0.00087 -0.00086 -0.00108 -0.00016 0.00047 -0.00031 -0.00016 0.00047 -0.00031 0.00034 0.00035 -0.00069 0.00052 -0.00129 0.00077 0.00052 -0.00129 0.00077 0.00422 0.00416 0.00428 -0.00424 -0.00430 -0.00418 0.00038 0.00031 -0.00032 -0.00039 -0.00017 0.00102 -0.00135 0.00019 0.00138 -0.00099 -0.00011 -0.00066 -0.00046 -0.00101 0.00011 0.00066 0.00046 0.00101 0.00000 0.00007 0.00056 0.00062 -0.00001 -0.00007 -0.00056 -0.00063 0.00040 0.00033 0.00048 0.00041 -0.00040 -0.00032 -0.00048 -0.00040 2.44266 2.44267 2.79885 1.93678 1.93678 2.79931 2.89372 2.68616 2.68615 2.08806 2.08806 2.66005 2.07247 2.66005 2.07247 2.67017 2.67017 2.06589 2.06589 1.99595 1.99595 1.95077 2.16302 2.06008 2.06008 2.10558 2.10559 2.07081 1.98549 1.88322 1.88321 1.92075 1.92075 1.86610 2.11531 2.08382 2.08403 2.11531 2.08382 2.08403 2.07752 2.07753 2.12811 2.06839 2.13187 2.08290 2.06839 2.13187 2.08290 1.14042 -0.99589 -3.00645 -1.14050 3.00637 0.99582 -0.00467 -3.13827 3.13828 0.00468 1.54392 -2.62377 -0.57158 -1.54415 0.57135 2.62354 -3.07982 0.06958 0.00929 -3.12450 3.07982 -0.06958 -0.00929 3.12450 -0.00190 -3.13493 3.13189 -0.00115 0.00190 3.13493 -3.13189 0.00115 -3.13922 -0.00594 -0.00585 3.12742 3.13922 0.00594 0.00585 -3.12743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000091 0.009766 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.606090e-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 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 4 6 18 19 9 6 7 8 12 13 10 14 11 15 10 11 16 17 1.2929 1.2929 1.4822 1.0251 1.0251 1.4815 1.5305 1.4214 1.4214 1.1048 1.1048 1.4075 1.0967 1.4075 1.0967 1.413 1.413 1.0931 1.0931 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 18 1 1 2 6 6 7 3 3 3 5 5 12 5 5 10 5 5 11 4 4 10 7 7 9 8 8 9 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 19 2 9 9 7 8 8 5 12 13 12 13 13 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 114.202 114.2023 111.6504 123.8765 118.0618 118.0616 120.6401 120.6411 118.6505 113.7298 107.8357 107.8358 110.1006 110.1006 106.9819 121.2076 119.367 119.4237 121.2075 119.3671 119.4238 119.0137 119.0136 121.971 118.48 122.2209 119.2973 118.4801 122.2211 119.2971 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 18 18 18 19 19 19 1 1 2 2 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 15 15 4 4 11 11 4 4 10 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 6 6 6 6 6 6 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 5 12 13 5 12 13 10 11 10 11 3 12 13 3 12 13 10 14 10 14 11 15 11 15 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 65.0996 -57.2987 -172.502 -65.103 172.4987 57.2955 -0.2893 -179.8275 179.8286 0.2904 88.4696 -150.3892 -32.6718 -88.4839 32.6573 150.3748 -176.4547 4.0243 0.5585 -178.9625 176.4544 -4.0243 -0.5588 178.9626 -0.1087 -179.6222 179.4121 -0.1014 0.1092 179.6228 -179.4119 0.1017 -179.8871 -0.359 -0.3631 179.165 179.8868 0.3587 0.3629 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.195200 0.000000 7.018888 7.018898 0.000000 1.254910 1.254744 6.337556 0.000000 4.941295 4.941313 2.408509 4.209693 0.000000 6.403946 6.403861 1.460335 5.700975 1.491283 0.000000 4.121936 4.721617 3.240800 3.714235 1.394767 2.500006 0.000000 4.721691 4.121950 3.240915 3.714226 1.394944 2.499821 2.416000 0.000000 2.306118 2.305943 4.960917 1.419900 2.789793 4.281075 2.416125 2.416017 0.000000 2.727881 3.569896 4.461641 2.437790 2.415794 3.781642 1.394806 2.789629 1.394957 0.000000 3.570064 2.727816 4.461897 2.437803 2.416080 3.781673 2.789857 1.394896 1.394908 2.416000 0.000000 7.004069 6.723424 2.100440 6.176403 2.142243 1.095884 3.358340 2.653021 4.782065 4.518508 4.022200 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13267 0.85890 0.98474 0.92106 1.26528 1.01085 1.04602 0.38517 0.23742 0.36474 1.13267 0.85890 0.98473 0.92102 1.26531 1.01097 1.04599 0.38509 0.23739 0.36467 1.15941 0.83098 0.85294 0.75344 1.19243 0.95685 0.90796 0.56254 0.12367 0.14288 1.15952 0.83051 0.89806 0.58071 1.02881 0.96104 0.98279 0.17407 0.04599 0.30597 1.17441 0.81389 0.76727 0.35273 0.93093 0.93006 0.73484 -0.13689 -0.22171 0.21582 1.17422 0.81420 0.72957 0.68002 0.86902 0.97658 0.83437 0.08518 0.32678 0.09069 1.17434 0.81403 0.75162 0.54310 0.92631 0.94145 0.77100 0.05740 0.13398 0.24464 1.17434 0.81403 0.75162 0.54320 0.92625 0.94138 0.77095 0.05743 0.13393 0.24469 1.17427 0.81399 0.76928 0.30318 0.80035 0.96707 0.86224 -0.05879 -0.21706 0.21605 1.17436 0.81401 0.75670 0.54358 0.94008 0.95045 0.73805 0.10814 0.13029 0.20831 1.17436 0.81401 0.75671 0.54354 0.94007 0.95049 0.73806 0.10819 0.13032 0.20833 0.51811 0.24936 0.51808 0.24944 0.51829 0.23077 0.51828 0.23084 0.51087 0.20044 0.51093 0.20032 0.50881 0.22311 0.50884 0.22307 -4.5211 -0.0006 0.0561 4.5215 -88.7992 -58.2317 -62.5460 -0.0025 0.3681 -0.0008 -18.9402 11.6273 7.3130 -0.0025 0.3681 -0.0008 24.0986 -0.0015 -4.9280 -12.6905 -0.0072 15.0041 4.3482 0.0008 0.5915 -0.0003 -2761.6546 -358.5920 -120.6837 -0.0138 -58.4461 -0.0118 -0.0028 8.1730 0.0009 -419.2328 -344.4820 -89.6339 -0.0086 3.5146 -0.0036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.281793 0.000000 7.204430 7.204480 0.000000 1.292886 1.292888 6.519765 0.000000 5.038468 5.038464 2.522939 4.299393 0.000000 6.536854 6.536854 1.482198 5.828381 1.530518 0.000000 4.183272 4.804037 3.373214 3.777557 1.421399 2.565209 0.000000 4.804039 4.183268 3.373349 3.777557 1.421396 2.565219 2.445023 0.000000 2.380844 2.380843 5.086873 1.481479 2.817914 4.347071 2.423701 2.423702 0.000000 2.776618 3.653560 4.605305 2.494351 2.464707 3.864834 1.407535 2.832568 1.412959 0.000000 3.653556 2.776612 4.605404 2.494347 2.464705 3.864842 2.832566 1.407537 1.412957 2.471256 0.000000 7.150990 6.861762 2.102558 6.312980 2.173809 1.104844 3.423403 2.716046 4.855446 4.609474 4.105836 0.000000 6.861781 7.150970 2.102558 6.312979 2.173809 1.104843 2.716093 3.423363 4.855444 4.105865 4.609445 1.776064 0.000000 4.841367 5.775270 3.449629 4.659482 2.179938 2.764067 1.096722 3.439042 3.419434 2.168100 3.929231 3.742639 2.507970 0.000000 5.775270 4.841361 3.449866 4.659481 2.179936 2.764086 3.439043 1.096722 3.419435 3.929233 2.168103 2.507881 3.742577 4.345241 0.000000 2.427758 3.972099 5.434971 2.688303 3.466621 4.757782 2.194727 3.925229 2.168643 1.093130 3.449515 5.572794 4.833529 2.529340 5.021846 0.000000 3.972088 2.427744 5.435119 2.688294 3.466620 4.757795 3.925227 2.194730 2.168638 3.449513 1.093130 4.833489 5.572753 5.021844 2.529346 4.331486 0.000000 7.307311 7.037567 1.025141 6.506371 2.841907 2.119822 3.853679 3.271811 5.133287 4.907585 4.460246 2.437071 2.991979 4.151879 3.141618 5.809553 5.138664 0.000000 7.037536 7.307426 1.025141 6.506414 2.841936 2.119826 3.271648 3.853875 5.133328 4.460141 4.907752 2.991978 2.437056 3.141278 4.152176 5.138482 5.809781 1.696255 0.000000 3.1437092 0.5521334 0.4921502 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3403 NPrTT= 17646 LenC2= 3188 LenP2D= 11457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.417842394955 -530.435813033870 -0.017970638915 -530.415243101858 0.020569932012 -529.268182150929 1.147060950929 -530.701637669102 -1.433455518172 -530.706303623763 -0.004665954662 -530.727303958136 -0.021000334373 -530.728108109035 -0.000804150899 -530.728213852711 -0.000105743676 -530.728213377365 0.000000475346 -530.728228584748 -0.000015207382 -530.728232731749 -0.000004147002 -530.728233325817 -0.000000594067 -530.728135506466 0.000097819350 -530.728135830749 -0.000000324283 -530.728135828553 0.000000002197 -530.728135835680 -0.000000007127 -530.728135836100 -0.000000000421 -530.728135836802 -0.000000000701 -530.728135836921 -0.000000000120 -530.728135836935 -0.000000000014 -530.728135837 21 5.291358028510e+02 -2.398848738258e+03 7.593396562982e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77874219e+00 -2.27390049e-04 2.20531773e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019246589 0.049089981 -0.001874887 0.019348185 -0.049242004 -0.001892027 -0.010331013 -0.000070786 -0.010516655 0.001018349 0.000137542 0.000435693 -0.010414867 -0.000174038 0.013447039 -0.005251027 0.000088275 0.010973576 0.008130149 0.006527129 -0.001810477 0.008149006 -0.006454823 -0.001806881 -0.022726580 0.000056461 0.001963442 -0.001886510 0.021209133 -0.001419638 -0.002045422 -0.021128401 -0.001408219 -0.003055964 -0.004903195 0.001325020 -0.003049205 0.004863190 0.001314789 -0.003709217 0.004820612 0.001531755 -0.003700698 -0.004789935 0.001531943 0.007819744 0.000634317 -0.000286363 0.007857311 -0.000721147 -0.000293932 -0.002710371 -0.010416041 -0.005599320 -0.002688458 0.010473731 -0.005614859 0.049242004 0.012184112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.741886975820 -530.741905826532 -0.000018850712 -530.741903969995 0.000001856537 -530.741908615842 -0.000004645847 -530.741908614863 0.000000000979 -530.741908639257 -0.000000024393 -530.741908655669 -0.000000016412 -530.741908656117 -0.000000000448 -530.741908656170 -0.000000000053 -530.741908656186 -0.000000000016 -530.741908656172 0.000000000014 -530.741908656 11 5.283027624767e+02 -2.373467645372e+03 7.473098394952e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.799127 -18.799118 -14.209921 -13.996290 -9.977941 -9.947980 -9.945921 -9.942371 -9.942347 -9.937318 -9.937297 -1.107630 -0.952205 -0.830787 -0.812322 -0.745102 -0.710662 -0.665090 -0.600625 -0.583892 -0.540549 -0.498274 -0.475170 -0.467460 -0.449367 -0.448749 -0.423178 -0.423061 -0.408386 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15.955729 2.494546 2.818296 1.636205 1.713160 1.839721 1.630316 1.849191 1.836756 1.471635 1.557291 2.110541 1.259447 1.702731 1.950966 1.616892 1.314869 1.950188 1.278977 1.215403 1.447509 1.256925 1.200328 1.350949 2.178357 1.344564 1.432731 2.382445 2.586163 1.706061 2.437513 1.395953 1.845320 1.468220 2.206985 1.745227 1.722591 1.681965 1.202758 1.321611 1.256539 1.581436 1.588687 1.793606 2.168205 1.339494 1.100885 2.624561 1.544240 1.341079 1.089994 1.810642 1.855860 1.298296 2.037828 1.148448 1.971178 1.929148 1.483220 1.766707 1.635165 2.372709 1.868190 2.019462 1.899403 1.850440 1.999390 1.706106 2.182847 2.194493 2.056088 2.235174 2.621586 2.331578 2.965542 2.664872 2.632541 1.981449 2.606553 2.469175 2.113423 2.181354 2.223916 2.296069 2.200076 2.353247 2.749889 2.881148 2.954087 3.125481 2.787667 3.033309 3.002358 2.944784 3.007282 2.630317 2.524778 2.685263 3.033791 2.680559 3.145152 3.834259 3.054676 4.857417 5.362630 57.411133 57.413561 57.407329 57.401582 57.383680 57.397325 57.382923 80.066816 80.073993 105.851918 105.838926 5.283027624767D+02 PT571.400S Wed May 3 10:27:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.206847 -0.206733 -0.483104 0.032522 0.438649 -0.580637 -0.357863 -0.357817 0.369436 -0.363967 -0.364074 0.232535 0.232485 0.250935 0.250880 0.288687 0.288753 0.268074 0.268087 0.00000 -9.94798 -9.94592 -9.94237 -9.94235 -9.93732 -9.93730 -1.10763 -0.95220 -0.83079 -0.81232 -0.74510 -0.71066 -0.66509 -0.60063 -0.58389 -0.54055 -0.49827 -0.47517 -0.46746 -0.44937 -0.44875 -0.42318 -0.42306 -0.40839 -0.40729 -0.36134 -0.35125 -0.34811 -0.32733 -0.26918 -0.26027 -0.25880 -0.25617 -0.23741 -0.19793 -0.13811 -0.06998 -0.05207 0.04432 0.05741 0.06906 0.09354 0.10030 0.10262 0.13440 0.13477 0.14074 0.15668 0.15775 0.15899 0.17348 0.19364 0.20157 0.21911 0.25081 0.27811 0.28638 0.29179 0.30108 0.30479 0.31782 0.32735 0.33455 0.33762 0.34296 0.37058 0.37195 0.37566 0.39995 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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 -18.79913 -18.79912 -14.20992 -13.99629 -9.97794 -9.94798 -9.94592 -9.94237 -9.94235 -9.93732 -9.93730 -1.10763 -0.95220 -0.83079 -0.81232 -0.74510 -0.71066 -0.66509 -0.60063 -0.58389 -0.54055 -0.49827 -0.47517 -0.46746 -0.44937 -0.44875 -0.42318 -0.42306 -0.40839 -0.40729 -0.36134 -0.35125 -0.34811 -0.32733 -0.26918 -0.26027 -0.25880 -0.25617 -0.23741 -0.19793 -0.13811 -0.06998 -0.05207 0.04432 0.05741 0.06906 0.09354 0.10030 0.10262 0.13440 0.13477 0.14074 0.15668 0.15775 0.15899 0.17348 0.19364 0.20157 0.21911 0.25081 0.27811 0.28638 0.29179 0.30108 0.30479 0.31782 0.32735 0.33455 0.33762 0.34296 0.37058 0.37195 0.37566 0.39995 0.40548 0.40578 0.44562 0.46568 0.48609 0.49342 0.52007 0.53631 0.53759 0.56249 0.59086 0.59974 0.60269 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13276 0.85883 0.99095 0.93110 1.26606 0.97634 1.04327 0.39809 0.24160 0.37356 1.13276 0.85883 0.99095 0.93110 1.26605 0.97635 1.04327 0.39808 0.24161 0.37356 1.15934 0.83118 0.83979 0.74173 1.19585 0.95326 0.91746 0.57866 0.14162 0.17392 1.15967 0.83047 0.89512 0.64592 1.00549 0.94045 0.96099 0.17855 0.04538 0.31313 1.17449 0.81396 0.76583 0.39550 0.91638 0.91206 0.72625 -0.13362 -0.22230 0.21201 1.17430 0.81425 0.72763 0.69409 0.85279 0.97030 0.81983 0.09475 0.30670 0.09911 1.17439 0.81407 0.75228 0.55834 0.91725 0.93371 0.76206 0.05874 0.12190 0.24782 1.17439 0.81407 0.75228 0.55834 0.91725 0.93371 0.76206 0.05875 0.12192 0.24782 1.17440 0.81403 0.76877 0.36139 0.76968 0.95766 0.84569 -0.06806 -0.21803 0.22358 1.17439 0.81405 0.75665 0.55573 0.93263 0.94045 0.73870 0.10375 0.12305 0.21344 1.17439 0.81405 0.75665 0.55573 0.93264 0.94045 0.73870 0.10376 0.12305 0.21344 0.51420 0.25907 0.51420 0.25906 0.51411 0.24356 0.51411 0.24356 0.50669 0.20741 0.50669 0.20741 0.50153 0.22174 0.50153 0.22174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.212558 -0.212559 -0.532810 0.024836 0.439450 -0.553761 -0.340565 -0.340587 0.370895 -0.352859 -0.352854 0.226731 0.226734 0.242330 0.242331 0.285898 0.285899 0.276725 0.276726 0.00000 -1.89357295e+00 2.17458566e-05 -3.65523642e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8130 0.0001 -0.0929 4.8139 -86.4947 -58.1978 -62.7444 -0.0007 1.8088 0.0001 -17.3491 10.9479 6.4012 -0.0007 1.8088 0.0001 5.3994 0.0020 -7.1612 -14.9424 0.0017 7.4042 -0.1612 0.0014 0.2347 -0.0004 -2837.5964 -373.7348 -124.5237 -0.0038 -24.2707 -0.0035 -0.0034 10.9172 -0.0032 -432.5174 -349.0020 -92.1089 -0.0053 4.4765 -0.0005 0 -530.7419087 3.878E-9 1.588E-4 -12.8986169,8.1394664,4.7591506,-0.0004961,1.3448299,0.000064 C01 [X(C7H8N2O2)] -1.893573 0.0000217 -0.0365524 @ -0.000213127 -0.000105328 0.000044349 -0.000213429 0.000106578 0.000044456 0.000308716 -0.000000216 0.000264971 0.000233513 -0.000001255 -0.000080001 0.000243992 0.000001341 0.000091772 -0.000518396 -0.000000867 -0.000470442 -0.000101635 0.000158845 0.000038094 -0.000101619 -0.000159661 0.000037812 0.000469972 0.000000565 -0.000036036 0.000055113 -0.000242634 -0.000014964 0.000054694 0.000242577 -0.000014977 0.000018859 -0.000010739 0.000115557 0.000018617 0.000010974 0.000115423 0.000055712 0.000037283 -0.000035564 0.000055786 -0.000037150 -0.000035642 -0.000097213 0.000135181 0.000009220 -0.000097441 -0.000135719 0.000009388 -0.000086009 -0.000024301 -0.000041661 -0.000086105 0.000024527 -0.000041756 144.08709999999996 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029147 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10014.inp" -scrdir="/scratch/" chk=000029147-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 000029147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000505 0.000156 0.014042 0.003523 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.198693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.1131591332 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.281793 0.000000 7.204429 7.204479 0.000000 1.292886 1.292888 6.519765 0.000000 5.038468 5.038464 2.522939 4.299393 0.000000 6.536854 6.536854 1.482199 5.828380 1.530519 0.000000 4.183271 4.804037 3.373214 3.777557 1.421399 2.565209 0.000000 4.804039 4.183267 3.373349 3.777557 1.421396 2.565220 2.445023 0.000000 2.380844 2.380843 5.086873 1.481479 2.817913 4.347071 2.423701 2.423702 0.000000 2.776618 3.653560 4.605305 2.494351 2.464707 3.864834 1.407535 2.832568 1.412960 0.000000 3.653556 2.776612 4.605403 2.494347 2.464705 3.864841 2.832565 1.407537 1.412957 2.471256 0.000000 7.150990 6.861762 2.102558 6.312980 2.173809 1.104844 3.423403 2.716046 4.855446 4.609475 4.105836 0.000000 6.861780 7.150970 2.102558 6.312978 2.173809 1.104843 2.716093 3.423363 4.855444 4.105864 4.609444 1.776064 0.000000 4.841366 5.775269 3.449630 4.659482 2.179939 2.764067 1.096722 3.439043 3.419435 2.168100 3.929231 3.742640 2.507970 0.000000 5.775270 4.841360 3.449865 4.659481 2.179935 2.764086 3.439043 1.096722 3.419435 3.929234 2.168103 2.507880 3.742576 4.345241 0.000000 2.427758 3.972099 5.434970 2.688303 3.466621 4.757782 2.194726 3.925229 2.168643 1.093130 3.449514 5.572794 4.833529 2.529340 5.021846 0.000000 3.972088 2.427743 5.435119 2.688293 3.466620 4.757796 3.925227 2.194730 2.168637 3.449513 1.093130 4.833489 5.572753 5.021844 2.529346 4.331486 0.000000 7.307311 7.037566 1.025140 6.506371 2.841907 2.119822 3.853679 3.271811 5.133287 4.907585 4.460246 2.437071 2.991979 4.151879 3.141618 5.809553 5.138664 0.000000 7.037536 7.307425 1.025141 6.506414 2.841936 2.119825 3.271648 3.853875 5.133328 4.460141 4.907751 2.991978 2.437056 3.141278 4.152176 5.138481 5.809782 1.696255 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:7,8,10,11,6,5,9,3,4,1,2/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,10.1,11.1/rA:19O1O1NNC3CC3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s3s5;s5;s5;s4;s7s9;s8s9;s6;s6;s7;s8;s10;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 3.1437090 0.5521335 0.4921502 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= 3403 NPrTT= 17646 LenC2= 3188 LenP2D= 11457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.421509444195 -530.444655863105 -0.023146418910 -530.429728340520 0.014927522584 -528.832420599712 1.597307740808 -528.832314750275 0.000105849437 -526.571472525583 2.260842224693 -529.634850212182 -3.063377686600 -527.822260411514 1.812589800668 -530.677031330406 -2.854770918892 -530.705095011568 -0.028063681161 -530.736363581352 -0.031268569784 -530.740932489242 -0.004568907890 -530.741848659987 -0.000916170745 -530.741905521468 -0.000056861481 -530.741907258636 -0.000001737168 -530.741907693149 -0.000000434513 -530.741909444600 -0.000001751451 -530.741909456859 -0.000000012258 -530.741909463651 -0.000000006792 -530.741909464208 -0.000000000557 -530.741909464226 -0.000000000018 -530.741909464233 -0.000000000007 -530.741909464 22 5.283027647693e+02 -2.373467665011e+03 7.473098316447e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33057516. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 7.99D+02 2.20D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 5.33D+02 6.27D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 9.96D-01 1.43D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 8.72D-04 4.76D-03. 41 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 1.87D-07 6.40D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 3.41D-11 1.60D-06. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.33D-14 2.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 278 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.237 0.000 102.516 0.091 0.001 49.957 361.685 0.002 273.509 3.207 0.004 75.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT558.100S Wed May 3 10:30:04 2017 -18.79913 -18.79912 -14.20992 -13.99629 -9.97794 -9.94798 -9.94592 -9.94237 -9.94235 -9.93732 -9.93730 -1.10763 -0.95220 -0.83079 -0.81232 -0.74510 -0.71066 -0.66509 -0.60063 -0.58389 -0.54055 -0.49827 -0.47517 -0.46746 -0.44937 -0.44875 -0.42318 -0.42306 -0.40839 -0.40729 -0.36134 -0.35125 -0.34811 -0.32733 -0.26918 -0.26027 -0.25881 -0.25617 -0.23741 -0.19793 -0.13811 -0.06998 -0.05207 0.04432 0.05741 0.06906 0.09354 0.10030 0.10262 0.13440 0.13477 0.14073 0.15668 0.15774 0.15899 0.17348 0.19364 0.20157 0.21911 0.25080 0.27811 0.28638 0.29179 0.30107 0.30478 0.31781 0.32735 0.33455 0.33762 0.34296 0.37057 0.37195 0.37566 0.39995 0.40548 0.40578 0.44562 0.46568 0.48609 0.49342 0.52007 0.53631 0.53759 0.56249 0.59086 0.59974 0.60269 0.63149 0.67275 0.68371 0.68438 0.71410 0.72665 0.73597 0.82452 0.85104 0.88550 0.88631 0.90447 0.92541 0.94736 0.95328 1.01413 1.01862 1.02291 1.08189 1.16820 1.17756 1.22002 1.30533 1.32455 1.37600 1.44800 1.54135 1.73661 22.24661 22.50392 22.54304 22.58133 22.62192 22.67410 22.74618 31.34230 31.43536 41.44881 41.55215 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.212558 -0.212559 -0.532807 0.024844 0.439461 -0.553771 -0.340567 -0.340590 0.370881 -0.352855 -0.352851 0.226731 0.226734 0.242329 0.242331 0.285899 0.285899 0.276724 0.276725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.212558 -0.212559 0.020641 0.024844 0.439461 -0.100306 -0.098238 -0.098259 0.370881 -0.066957 -0.066951 0.00000 -1.89386439e+00 -1.83562717e-05 1.51570070e-02 1.72237496e+02 4.74617671e-04 1.02516221e+02 9.09672802e-02 8.53035698e-04 4.99570189e+01 -9.0932 -4.1463 -0.0011 -0.0011 -0.0009 6.4763 25.7411 67.5510 75.6223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3636 67.5485 75.6069 189.6321 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