Gaussian 09 GINC-KIMIK2124 CBGUSER 000037126 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5698.inp" -scrdir="/scratch/" chk=000037126.chk nprocshared=8 mem=31GB #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 000037126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 21 10 6 8 9 9 18 19 9 20 7 11 12 10 13 14 15 16 17 1.359 0.9811 1.223 1.4618 1.4616 1.4016 1.3764 1.0126 1.0146 1.3089 1.0258 1.5243 1.097 1.0975 1.5137 1.0962 1.0963 1.0958 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 9 9 18 9 3 3 3 7 7 11 6 6 6 10 10 13 3 3 3 15 15 16 3 3 4 1 1 2 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 8 9 9 18 19 19 20 7 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 4 5 5 2 7 7 111.8607 115.8143 122.9806 121.1995 123.2919 120.6831 116.0244 108.7168 110.4572 110.3552 110.3314 110.0149 110.2981 105.2688 113.0278 109.8542 109.7983 107.9613 107.7757 108.2879 111.8618 110.6367 110.6018 106.9247 107.1395 109.5397 116.4016 124.8317 118.7666 123.0466 111.3601 125.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 8 8 8 9 9 9 6 6 6 9 9 9 6 6 8 8 18 18 19 19 20 20 3 3 3 11 11 11 12 12 12 6 6 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 2 7 7 11 12 7 11 12 15 16 17 15 16 17 4 5 4 5 3 5 3 5 3 4 10 13 14 10 13 14 10 13 14 1 2 1 2 1 2 -0.1491 -179.7606 86.5018 -151.6256 -35.7117 -92.6422 29.2303 145.1443 0.0844 -119.0122 119.4285 179.2449 60.1483 -61.411 178.9895 -0.8997 -0.1096 -179.9989 0.3857 -179.718 -179.9147 -0.0183 179.9425 0.0556 -178.3722 60.9819 -58.0025 59.5549 -61.0911 179.9245 -56.1391 -176.7851 64.2306 177.2045 -2.395 -61.0781 119.3224 55.6871 -123.9125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 17263 LenC2= 3201 LenP2D= 11353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.98D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00074 0.00318 0.00423 0.00637 0.00743 0.01182 0.01859 0.02217 0.02700 0.03382 0.04005 0.04517 0.04842 0.05245 0.05479 0.07001 0.07508 0.08836 0.09606 0.12572 0.13193 0.14441 0.15726 0.15931 0.16151 0.16215 0.16786 0.18822 0.21228 0.22874 0.23806 0.24201 0.25218 0.25534 0.29038 0.30060 0.30611 0.33418 0.33915 0.33998 0.34083 0.34312 0.34484 0.35033 0.35794 0.38754 0.43215 0.43632 0.45215 0.45618 0.47339 0.50914 0.51160 0.52324 0.64810 0.87829 RFO step: Lambda=-2.49648232D-08. 1 2 0.00057657 0.00000031 0.00000038 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.65861 1.88246 2.36725 2.78435 2.77677 2.64306 2.66500 1.92407 1.92053 2.50339 1.95666 2.92296 2.08250 2.08897 2.84991 2.09373 2.09044 2.09086 2.08467 2.09802 1.89852 2.05667 2.06002 2.14970 2.11946 2.06575 2.05457 1.97519 1.95715 1.89669 1.89316 1.89384 1.93521 1.88619 1.96062 1.87155 1.95635 1.90934 1.89858 1.86443 1.91910 1.92657 1.96408 1.87597 1.87608 1.89928 2.00363 2.07937 2.20013 2.11891 1.94449 2.21979 -0.02336 3.11535 1.57387 -2.61581 -0.56919 -1.37819 0.71531 2.76194 -0.58320 -2.65002 1.50756 2.35839 0.29156 -1.83403 -2.94417 0.20841 0.39779 -2.73282 0.48898 -2.66449 -2.97200 0.15772 -2.96457 0.18936 -3.05089 1.13402 -0.90683 1.13713 -0.96114 -3.00199 -0.93181 -3.03008 1.21226 3.00461 -0.14007 -1.20233 1.93618 0.82835 -2.31633 0.00004 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00003 -0.00014 -0.00015 -0.00014 0.00014 0.00015 0.00017 0.00032 0.00033 0.00035 0.00014 0.00014 -0.00004 -0.00005 0.00014 0.00015 -0.00015 -0.00014 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00021 -0.00019 -0.00024 -0.00021 -0.00023 -0.00020 0.00008 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00011 -0.00014 -0.00022 0.00003 -0.00001 0.00006 0.00002 0.00002 -0.00007 -0.00002 -0.00002 0.00006 -0.00011 0.00012 -0.00003 -0.00002 0.00001 0.00009 0.00002 -0.00008 -0.00010 0.00006 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00016 0.00010 0.00036 0.00041 0.00043 0.00052 0.00057 0.00059 0.00038 0.00042 0.00028 0.00021 0.00025 0.00011 -0.00041 -0.00024 -0.00024 -0.00006 0.00125 0.00106 -0.00050 -0.00068 -0.00002 0.00018 0.00035 0.00017 0.00021 0.00027 0.00009 0.00013 0.00032 0.00014 0.00018 0.00109 0.00103 0.00124 0.00118 0.00127 0.00120 0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00003 -0.00004 0.00005 -0.00001 -0.00004 -0.00015 -0.00016 -0.00025 0.00005 -0.00004 0.00006 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00004 -0.00011 0.00010 -0.00002 -0.00001 -0.00001 0.00004 0.00008 -0.00005 -0.00010 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00005 0.00007 0.00013 0.00009 0.00039 0.00043 0.00046 0.00038 0.00042 0.00045 0.00053 0.00057 0.00044 0.00054 0.00058 0.00045 -0.00026 -0.00010 -0.00028 -0.00012 0.00139 0.00121 -0.00065 -0.00083 0.00000 0.00019 0.00030 0.00015 0.00019 0.00024 0.00009 0.00013 0.00027 0.00012 0.00017 0.00088 0.00084 0.00101 0.00097 0.00104 0.00100 2.65870 1.88246 2.36723 2.78434 2.77676 2.64299 2.66505 1.92410 1.92055 2.50340 1.95666 2.92297 2.08251 2.08896 2.84989 2.09370 2.09045 2.09083 2.08464 2.09805 1.89848 2.05672 2.06001 2.14966 2.11931 2.06559 2.05433 1.97524 1.95710 1.89675 1.89319 1.89386 1.93516 1.88617 1.96062 1.87160 1.95623 1.90944 1.89856 1.86443 1.91909 1.92661 1.96417 1.87592 1.87598 1.89931 2.00359 2.07938 2.20015 2.11889 1.94444 2.21985 -0.02323 3.11544 1.57426 -2.61538 -0.56873 -1.37781 0.71574 2.76239 -0.58267 -2.64945 1.50801 2.35892 0.29215 -1.83358 -2.94443 0.20831 0.39751 -2.73293 0.49037 -2.66327 -2.97265 0.15689 -2.96456 0.18955 -3.05059 1.13417 -0.90663 1.13737 -0.96105 -3.00186 -0.93153 -3.02996 1.21242 3.00550 -0.13923 -1.20132 1.93714 0.82939 -2.31533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.002885 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.160228e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 21 10 6 8 9 9 18 19 9 20 7 11 12 10 13 14 15 16 17 1.4069 0.9962 1.2527 1.4734 1.4694 1.3986 1.4103 1.0182 1.0163 1.3247 1.0354 1.5468 1.102 1.1054 1.5081 1.108 1.1062 1.1064 1.1032 1.1102 -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 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 10 6 6 8 9 9 18 9 3 3 3 7 7 11 6 6 6 10 10 13 3 3 3 15 15 16 3 3 4 1 1 2 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 21 8 9 9 18 19 19 20 7 11 12 11 12 12 10 13 14 13 14 14 15 16 17 16 17 17 4 5 5 2 7 7 108.7772 117.8386 118.0305 123.1687 121.4363 118.3587 117.7183 113.1703 112.1362 108.6721 108.4698 108.5089 110.8794 108.0706 112.335 107.2321 112.0905 109.3972 108.7807 106.8241 109.9562 110.3844 112.5337 107.4853 107.4916 108.8205 114.7995 119.139 126.0581 121.4046 111.4108 127.1843 -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 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 21 21 8 8 8 9 9 9 6 6 6 9 9 9 6 6 8 8 18 18 19 19 20 20 3 3 3 11 11 11 12 12 12 6 6 13 13 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 2 7 7 11 12 7 11 12 15 16 17 15 16 17 4 5 4 5 3 5 3 5 3 4 10 13 14 10 13 14 10 13 14 1 2 1 2 1 -1.3384 178.4963 90.176 -149.8752 -32.612 -78.9643 40.9845 158.2476 -33.4148 -151.8351 86.377 135.1257 16.7054 -105.0824 -168.6884 11.9411 22.7918 -156.5788 28.0163 -152.6638 -170.2833 9.0366 -169.8572 10.8497 -174.8031 64.9746 -51.9573 65.153 -55.0693 -172.0012 -53.3886 -173.6109 69.4572 172.1516 -8.0255 -68.8882 110.9347 47.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270538 0.000000 4.826209 4.296192 0.000000 6.782919 6.502011 2.361135 0.000000 5.689404 5.175946 2.402848 2.311265 0.000000 3.728664 2.851632 1.461821 3.733611 2.948978 0.000000 2.374221 2.437625 2.453182 4.490307 3.636840 1.524327 0.000000 5.453209 5.085391 1.461649 2.770912 3.721737 2.476729 3.234846 0.000000 5.640026 5.200926 1.401646 1.376443 1.308924 2.516396 3.343836 2.494709 0.000000 1.359021 1.222984 3.812397 5.933260 4.770908 2.533813 1.513738 4.559600 4.701560 0.000000 4.050932 2.797781 2.110941 4.009840 2.630125 1.097044 2.161432 3.364610 2.668899 2.785285 0.000000 4.011658 2.781973 2.110954 4.430438 3.903004 1.097451 2.165323 2.596133 3.349494 2.763732 1.744139 0.000000 2.630590 3.108680 2.713871 4.272989 3.197672 2.158735 1.096167 3.696547 3.154461 2.125173 2.502083 3.070464 0.000000 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0.06001 -0.02627 0.02859 0.23059 -0.50224 0.13995 -0.77319 0.33227 0.03562 0.16604 0.10880 -0.12976 0.04508 -0.09006 -0.03658 -0.37027 -0.26030 0.21306 0.17390 -0.21764 0.10445 0.60108 0.34936 -0.27654 0.09184 0.30988 0.26087 -0.10088 0.03936 0.15934 0.25616 -0.01063 -0.03341 0.06848 0.11127 0.00801 -0.00305 -0.05618 0.45911 0.15447 -0.97659 0.24842 0.67393 -1.05648 0.64433 1.21867 -0.26752 -0.37180 0.31875 -0.19058 0.10443 0.02694 -0.23133 0.10404 -0.21392 0.01215 0.46501 0.19559 -0.51422 0.22569 -0.37331 -0.22379 -0.14282 -0.14485 0.34864 -0.00851 -0.02339 -0.03488 -0.04488 -0.06811 -0.00687 -0.00246 0.00435 -0.00430 0.00201 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 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 H 1S 2S 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 20 H 1S 2S 21 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 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 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 1.13229 0.85943 0.95216 0.86714 1.02467 1.26409 1.18861 0.20915 0.50471 0.39465 1.13248 0.85921 0.97504 0.83926 1.28560 1.01966 1.09442 0.41261 0.36627 0.23742 1.15904 0.83133 0.80868 0.66014 0.97289 0.92637 1.21601 0.12006 0.00694 0.41318 1.15903 0.83139 0.81618 0.71931 0.98208 0.98384 1.20432 0.22481 0.23863 0.53850 1.15968 0.83055 0.87415 0.75539 1.04822 0.91632 0.99343 0.26761 0.14476 0.39450 1.17427 0.81429 0.73268 0.62902 0.77076 0.98699 0.89742 0.02910 0.26654 0.10777 1.17420 0.81415 0.73156 0.61178 0.84963 0.94255 0.91687 0.07440 0.21299 0.14076 1.17421 0.81439 0.73319 0.70283 0.95733 0.79803 0.95290 0.23868 0.09722 0.20878 1.17444 0.81455 0.78680 0.12505 0.81802 0.90730 0.81142 0.11893 0.03217 0.18459 1.17462 0.81400 0.81161 0.20552 0.90321 0.72189 0.82941 0.12046 0.17840 0.06868 0.51018 0.19741 0.51742 0.25641 0.50704 0.20167 0.51253 0.24983 0.51403 0.24319 0.51765 0.25184 0.51710 0.24496 0.49890 0.18791 0.49449 0.18259 0.51569 0.28293 0.47847 0.14522 -2.4455 3.7263 2.4200 5.0717 -40.6821 -59.4836 -66.3185 -2.5455 0.4700 -2.5955 14.8127 -3.9889 -10.8238 -2.5455 0.4700 -2.5955 -6.0714 7.5680 -4.6677 -1.7008 -12.0944 38.0533 -6.5976 0.2166 2.8937 0.2694 -1343.5923 -408.1646 -223.2925 26.0338 27.9017 4.8890 -8.9025 0.7935 -0.2030 -341.3626 -407.5723 -102.5587 -22.9211 -10.1814 -0.0417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320609 0.000000 4.904876 4.351475 0.000000 6.860849 6.514798 2.366365 0.000000 5.184006 4.886830 2.348518 2.437833 0.000000 3.779516 2.890485 1.473412 3.713758 2.751737 0.000000 2.408896 2.475323 2.506179 4.511109 3.111614 1.546763 0.000000 5.569054 5.178375 1.469404 2.838193 3.684085 2.520349 3.357597 0.000000 5.547833 5.154861 1.398645 1.410255 1.324737 2.462528 3.203596 2.522727 0.000000 1.406878 1.252693 3.841448 5.938789 4.312652 2.537678 1.508109 4.635012 4.584436 0.000000 4.133840 2.860089 2.103581 3.912157 2.538628 1.102014 2.165442 3.381875 2.614570 2.812895 0.000000 4.035308 2.817947 2.103553 4.422053 3.812427 1.105437 2.198467 2.606076 3.344094 2.759286 1.786665 0.000000 2.744471 3.125247 2.768828 4.275502 2.477147 2.152999 1.107953 3.841248 2.952751 2.147516 2.428030 3.083373 0.000000 2.571310 3.222189 2.743964 4.669407 3.706891 2.214300 1.106211 3.137074 3.551067 2.138293 3.100372 2.632246 1.777848 0.000000 4.997402 4.836459 2.119700 3.821080 4.290986 2.635099 3.088881 1.106437 3.316890 4.216423 3.680601 2.512061 3.774768 2.589952 0.000000 6.222498 6.104473 2.122579 2.488955 3.866460 3.406265 4.034031 1.103160 2.641836 5.427669 4.211804 3.665495 4.307894 3.677545 1.781751 0.000000 6.326578 5.601669 2.154558 3.297837 4.390547 3.041673 4.156206 1.110226 3.181676 5.274666 3.754742 2.813473 4.734526 4.043140 1.787521 1.799941 0.000000 7.413362 6.903124 2.609545 1.018176 3.310370 4.023459 5.019570 2.658983 2.126799 6.416854 4.290060 4.509672 4.975272 5.113610 3.734471 2.279866 2.802159 0.000000 7.460449 7.233971 3.286174 1.016303 2.682999 4.542190 5.196092 3.816758 2.093620 6.617313 4.625809 5.340766 4.774669 5.375837 4.756083 3.345031 4.298219 1.741308 0.000000 6.067892 5.801949 3.242124 2.576663 1.035422 3.760500 4.113106 4.487807 1.976469 5.259628 3.430747 4.798356 3.372601 4.687238 5.190760 4.508888 5.135957 3.510186 2.427544 0.000000 0.996154 2.383731 5.738611 7.754650 5.997151 4.497731 3.270761 6.411805 6.411563 1.968214 4.731861 4.625337 3.625664 3.509723 5.818811 7.128943 7.090979 8.288588 8.362826 6.860583 0.000000 2.6997355 0.6035733 0.5577763 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 17263 LenC2= 3207 LenP2D= 11347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.883858357093 -510.975435893209 -0.091577536116 -511.059419209413 -0.083983316204 -510.534918930293 0.524500279121 -511.135319523247 -0.600400592954 -511.175390202374 -0.040070679127 -511.183397770052 -0.008007567678 -511.183598852533 -0.000201082481 -511.183604956755 -0.000006104222 -511.183713953448 -0.000108996693 -511.183713993633 -0.000000040185 -511.183714067132 -0.000000073499 -511.183714110354 -0.000000043222 -511.183714116493 -0.000000006139 -511.183714116735 -0.000000000242 -511.183714116875 -0.000000000139 -511.183714116869 0.000000000005 -511.183714117 17 5.093506961446e+02 -2.277973076136e+03 7.164239260924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29200338. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62146342e-01 1.46602766e+00 9.52097020e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007977451 0.001860425 0.030174243 0.016291072 -0.005750825 -0.042554464 -0.000287947 0.001477198 -0.005405232 -0.024713537 0.027758252 0.010381221 0.027143800 -0.010066027 -0.008652160 -0.002286675 -0.014028312 -0.005296693 0.008242650 -0.001127060 0.000559102 -0.004926246 -0.004365822 0.003011702 0.007591326 -0.001238375 -0.003143653 -0.031316406 0.006120150 0.013452014 -0.002781104 -0.005275269 0.000726716 -0.000478071 0.005457488 -0.002410581 -0.002857847 -0.002889671 0.004730028 -0.000010174 0.003770793 0.007107090 0.004637106 -0.001671166 -0.001836211 -0.003696518 0.005606765 0.008458390 -0.007517592 0.005816659 -0.004120070 -0.001936610 0.004428910 0.000662355 0.002610007 -0.002293764 -0.001087692 -0.002685278 -0.011171941 -0.000203880 0.011000593 -0.002418408 -0.004552224 0.042554464 0.011187078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.197767005622 -511.197786667825 -0.000019662203 -511.197786600145 0.000000067680 -511.197786723180 -0.000000123035 -511.197786743123 -0.000000019943 -511.197786744775 -0.000000001652 -511.197786745029 -0.000000000254 -511.197786745035 -0.000000000005 -511.197786745044 -0.000000000010 -511.197786745 9 5.088491039865e+02 -2.274493841798e+03 7.151666212201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29200534. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 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 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 -18.800729 -18.758539 -14.016199 -14.011416 -13.946502 -10.029489 -9.993469 -9.931970 -9.924140 -9.900995 -1.006401 -0.926236 -0.894716 -0.817378 -0.765127 -0.705447 -0.642492 -0.612926 -0.539728 -0.503777 -0.488466 -0.473211 -0.441164 -0.421557 -0.410430 -0.406969 -0.395162 -0.383660 -0.355470 -0.348325 -0.341924 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1.653355 1.836477 1.601542 1.329912 1.391370 1.520214 1.261211 1.278324 2.046269 1.601091 1.471831 1.546829 1.344032 1.404132 2.085074 1.356864 1.253529 2.405348 2.401578 1.726834 1.806070 1.748640 2.270980 1.969615 1.441205 1.429765 1.368636 1.233130 1.134208 1.233768 1.576873 1.083183 1.256472 1.888995 1.539137 2.087703 1.515431 1.329154 1.513441 1.617148 1.465313 1.860658 1.564911 1.373308 1.243804 1.457534 1.758015 1.293816 1.750094 1.826020 1.832253 1.979613 1.838518 1.960101 2.430198 1.860179 1.995528 2.139545 2.666800 3.282540 2.054929 2.768014 2.918713 2.123429 2.493418 2.649214 2.252240 2.386682 2.421808 2.816626 2.763827 2.599262 2.673009 2.655280 2.976231 3.097364 2.860318 2.993484 2.966579 2.966213 3.009527 2.562680 2.685194 2.690420 2.669444 2.612778 2.650252 2.705021 2.786227 3.143734 3.603369 3.806807 3.449139 4.775937 5.184004 57.404070 57.398319 57.393092 57.404111 57.381790 80.072327 80.073535 80.069267 105.854844 105.843017 5.088491039865D+02 PT2563.700S Thu May 4 15:10:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.396904 -0.221971 -0.114644 -0.698081 -0.384615 -0.408835 -0.468878 -0.677552 0.226739 0.172206 0.292413 0.226163 0.291290 0.237638 0.242784 0.230518 0.237940 0.313191 0.322919 0.201380 0.376301 0.00000 -10.02949 -9.99347 -9.93197 -9.92414 -9.90099 -1.00640 -0.92624 -0.89472 -0.81738 -0.76513 -0.70545 -0.64249 -0.61293 -0.53973 -0.50378 -0.48847 -0.47321 -0.44116 -0.42156 -0.41043 -0.40697 -0.39516 -0.38366 -0.35547 -0.34833 -0.34192 -0.32329 -0.31873 -0.29744 -0.26707 -0.22586 -0.21077 -0.19619 -0.17353 -0.04161 0.01924 0.04539 0.04903 0.07507 0.09702 0.10918 0.11174 0.12003 0.13656 0.14255 0.14834 0.15015 0.16701 0.18837 0.19907 0.21501 0.22891 0.24294 0.24874 0.25575 0.27534 0.29688 0.30391 0.31166 0.31643 0.35048 0.36948 0.38168 0.39382 0.41110 0.41645 0.42351 0.43926 0.44966 0.46733 0.47501 0.49863 0.54104 0.56641 0.57300 0.59172 0.61997 0.64774 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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 H 1S 2S 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 20 H 1S 2S 21 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 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 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 H 1S|2S|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|20 H 1S|2S|21 H 1S|2S 1.13239 0.85935 0.95549 0.89034 1.00675 1.26226 1.17087 0.22058 0.51340 0.40660 1.13254 0.85917 0.97706 0.85400 1.27965 1.02076 1.07443 0.42417 0.37742 0.24567 1.15910 0.83128 0.81378 0.66397 0.98384 0.92832 1.18697 0.14402 0.01623 0.39290 1.15909 0.83137 0.81701 0.72941 0.94665 1.05064 1.14769 0.20341 0.32305 0.46124 1.15973 0.83052 0.87544 0.78197 1.08086 0.89198 0.96867 0.32837 0.09040 0.40504 1.17432 0.81426 0.73469 0.63409 0.77169 0.97135 0.88962 0.03397 0.22405 0.12320 1.17421 0.81419 0.72820 0.63096 0.84239 0.94941 0.90825 0.06015 0.22975 0.13605 1.17425 0.81444 0.73190 0.70744 0.95342 0.78998 0.94514 0.22781 0.09086 0.21914 1.17450 0.81453 0.78574 0.15897 0.81800 0.88640 0.80568 0.13292 0.02529 0.19252 1.17473 0.81397 0.81343 0.23982 0.88774 0.70342 0.81687 0.11182 0.18663 0.06192 0.50886 0.22120 0.51483 0.26247 0.49473 0.18274 0.50669 0.25940 0.51209 0.25348 0.50998 0.24755 0.51208 0.26130 0.49452 0.19026 0.49444 0.18924 0.50590 0.28009 0.47423 0.15398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.418036 -0.244863 -0.120419 -0.669559 -0.412974 -0.371232 -0.473558 -0.654387 0.205449 0.189634 0.269944 0.222700 0.322525 0.233903 0.234427 0.242473 0.226622 0.315224 0.316327 0.214009 0.371789 0.00000 -1.47044432e+00 9.48120542e-01 4.16679883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7375 2.4099 1.0591 4.5714 -41.2850 -57.1937 -66.9331 -0.5522 2.9778 -1.7775 13.8523 -2.0564 -11.7958 -0.5522 2.9778 -1.7775 -18.0590 -6.6306 -8.2896 -6.5304 -14.9758 20.8665 -11.0444 -1.8244 -0.8794 3.9322 -1313.7385 -394.1212 -229.2253 41.5712 66.4467 58.1834 14.2278 31.6936 18.8079 -339.0591 -408.2707 -102.3955 -30.5347 2.9260 22.5050 0 -511.1977867 4.619E-9 1.972E-5 10.2988142,-1.5289107,-8.7699035,-0.4105627,2.2139566,-1.3215603 C01 [X(C5H11N3O2)] -1.4704443 0.9481205 0.4166799 @ 0.000020345 0.000003121 0.000033313 0.000011598 -0.000009600 -0.000012659 -0.000034888 -0.000047766 0.000005259 -0.000001786 0.000034665 0.000052440 -0.000001399 -0.000002235 0.000014830 0.000003004 0.000004938 -0.000005666 0.000012352 -0.000019685 0.000008070 -0.000006218 -0.000010609 0.000000810 0.000062318 0.000004248 -0.000032114 -0.000038454 0.000036986 -0.000030813 0.000002239 -0.000005320 -0.000001974 0.000000011 -0.000015031 0.000003676 -0.000001189 0.000013838 0.000011455 -0.000005936 0.000010784 -0.000003576 -0.000035065 -0.000001846 -0.000009685 0.000026630 0.000017841 -0.000005674 -0.000003170 0.000000649 -0.000022397 -0.000018607 -0.000023838 -0.000008215 -0.000004256 -0.000001890 -0.000007558 0.000011172 -0.000002092 0.000016222 0.000001298 0.000012842 -0.000005744 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037126 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9205.inp" -scrdir="/scratch/" chk=000037126-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 000037126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000047 0.088761 0.020782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.529421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.2803696424 122 284 122 39 39 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320609 0.000000 4.904876 4.351474 0.000000 6.860849 6.514797 2.366365 0.000000 5.184006 4.886829 2.348518 2.437833 0.000000 3.779516 2.890484 1.473412 3.713759 2.751738 0.000000 2.408897 2.475322 2.506179 4.511109 3.111614 1.546762 0.000000 5.569055 5.178375 1.469404 2.838192 3.684084 2.520349 3.357597 0.000000 5.547833 5.154860 1.398645 1.410255 1.324736 2.462528 3.203596 2.522726 0.000000 1.406879 1.252692 3.841447 5.938788 4.312651 2.537677 1.508109 4.635012 4.584435 0.000000 4.133840 2.860088 2.103581 3.912157 2.538628 1.102014 2.165442 3.381875 2.614571 2.812894 0.000000 4.035309 2.817946 2.103553 4.422053 3.812427 1.105437 2.198466 2.606077 3.344095 2.759285 1.786665 0.000000 2.744471 3.125246 2.768828 4.275503 2.477147 2.152999 1.107953 3.841248 2.952752 2.147516 2.428030 3.083373 0.000000 2.571311 3.222188 2.743963 4.669406 3.706890 2.214300 1.106211 3.137073 3.551066 2.138292 3.100372 2.632246 1.777848 0.000000 4.997402 4.836458 2.119700 3.821079 4.290986 2.635098 3.088880 1.106437 3.316889 4.216422 3.680600 2.512061 3.774768 2.589952 0.000000 6.222498 6.104472 2.122579 2.488955 3.866459 3.406265 4.034030 1.103159 2.641836 5.427668 4.211804 3.665495 4.307894 3.677544 1.781750 0.000000 6.326579 5.601669 2.154558 3.297836 4.390547 3.041673 4.156206 1.110227 3.181676 5.274665 3.754742 2.813473 4.734526 4.043140 1.787520 1.799941 0.000000 7.413362 6.903124 2.609545 1.018175 3.310370 4.023459 5.019570 2.658983 2.126799 6.416854 4.290060 4.509672 4.975273 5.113610 3.734472 2.279866 2.802160 0.000000 7.460449 7.233970 3.286174 1.016303 2.682999 4.542190 5.196092 3.816757 2.093620 6.617312 4.625809 5.340765 4.774669 5.375836 4.756082 3.345031 4.298218 1.741307 0.000000 6.067892 5.801949 3.242123 2.576663 1.035422 3.760500 4.113106 4.487806 1.976468 5.259627 3.430747 4.798356 3.372601 4.687237 5.190760 4.508887 5.135957 3.510185 2.427544 0.000000 0.996154 2.383731 5.738611 7.754650 5.997151 4.497731 3.270761 6.411805 6.411563 1.968214 4.731860 4.625337 3.625664 3.509723 5.818811 7.128942 7.090979 8.288588 8.362826 6.860583 0.000000 C5H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,7,6,10,9,5,4,3,1,2/CRV:4.3,5.3,6.2,10.1/rA:21OO1NNN2CCCC3C3HHHHHHHHHHH/rB:;;;;s3;s6;s3;s3s4s5;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s4;s4;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6997364 0.6035733 0.5577764 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= 17263 LenC2= 3207 LenP2D= 11347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.93D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.910602826030 -510.998020263072 -0.087417437041 -511.067578385856 -0.069558122784 -510.545387317558 0.522191068298 -511.151377721900 -0.605990404342 -511.185682440507 -0.034304718607 -511.197089646963 -0.011407206456 -511.197732220403 -0.000642573440 -511.197742815427 -0.000010595024 -511.197744606879 -0.000001791452 -511.197762159952 -0.000017553073 -511.197762229728 -0.000000069776 -511.197762250614 -0.000000020886 -511.197762276396 -0.000000025782 -511.197762281752 -0.000000005356 -511.197762281851 -0.000000000099 -511.197762281866 -0.000000000015 -511.197762281876 -0.000000000010 -511.197762282 18 5.088492301619e+02 -2.274494214303e+03 7.151668522172e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29200738. IVT= 65156 IEndB= 65156 NGot= 4160749568 MDV= 4132533157 LenX= 4132533157 LenY= 4132517832 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= 7503 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29195691. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.11D+02 7.33D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 4.85D+01 2.55D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 1.45D-01 4.66D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 6.37D-05 7.13D-04. 36 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 5.99D-09 1.15D-05. 4 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 3.50D-13 5.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.998 -0.021 81.687 -2.267 2.044 63.762 148.695 6.542 146.793 -8.265 7.575 121.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.600S Thu May 4 15:11:51 2017 -18.80073 -18.75854 -14.01619 -14.01141 -13.94650 -10.02949 -9.99346 -9.93197 -9.92414 -9.90099 -1.00640 -0.92623 -0.89471 -0.81737 -0.76512 -0.70544 -0.64249 -0.61292 -0.53973 -0.50377 -0.48846 -0.47321 -0.44116 -0.42156 -0.41043 -0.40697 -0.39516 -0.38366 -0.35547 -0.34832 -0.34192 -0.32329 -0.31873 -0.29743 -0.26707 -0.22586 -0.21077 -0.19619 -0.17352 -0.04161 0.01925 0.04539 0.04903 0.07507 0.09702 0.10918 0.11174 0.12003 0.13662 0.14256 0.14835 0.15015 0.16701 0.18838 0.19909 0.21503 0.22892 0.24293 0.24874 0.25576 0.27535 0.29688 0.30394 0.31166 0.31643 0.35052 0.36951 0.38170 0.39382 0.41109 0.41646 0.42351 0.43926 0.44966 0.46734 0.47501 0.49864 0.54105 0.56642 0.57300 0.59176 0.61997 0.64774 0.67362 0.70591 0.74120 0.77243 0.77860 0.80489 0.83909 0.85239 0.88660 0.89689 0.91132 0.92092 0.93257 0.95827 0.97889 1.04509 1.05527 1.07670 1.09428 1.12879 1.13480 1.21842 1.26975 1.34137 1.40677 1.44782 1.49322 1.57337 1.68625 22.35642 22.42037 22.53259 22.56841 22.66569 31.44660 31.50988 31.55390 41.45952 41.53251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.418035 -0.244858 -0.120545 -0.669560 -0.413090 -0.371312 -0.473436 -0.654256 0.205657 0.189613 0.269956 0.222713 0.322487 0.233869 0.234396 0.242458 0.226595 0.315220 0.316319 0.214018 0.371793 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.046243 -0.244858 -0.120545 -0.038021 -0.199072 0.121356 0.082920 0.049194 0.205657 0.189613 0.00000 1.53691419e+00 7.53791989e-01 -5.51998070e-01 1.04997846e+02 -2.07728842e-02 8.16868279e+01 -2.26733571e+00 2.04369924e+00 6.37622168e+01 -7.5842 -0.0009 -0.0007 -0.0003 1.0704 7.1021 29.0339 42.7133 58.1885 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9918 42.5754 58.1751 84.7018 116.4547 135.0960 186.7798 282.9023 321.3754 369.2400 384.6455 423.1952 441.2243 497.4398 512.0636 557.0446 596.6348 641.9176 674.6843 711.6447 762.2961 777.6396 882.8809 995.4474 1021.6119 1036.7904 1050.5422 1068.4899 1082.8662 1112.5646 1152.6834 1233.3148 1246.7081 1250.1895 1324.7895 1329.2230 1381.7956 1411.2611 1438.7829 1448.1431 1462.4767 1480.3785 1497.4219 1605.4607 1635.5884 1659.9839 2943.1808 2987.2855 3016.9466 3023.2102 3046.1929 3082.9171 3094.6183 3393.4407 3506.9298 3536.8479 3687.5036 7.0475 1.5475 3.4745 4.4999 2.1159 2.3254 5.3138 3.5345 3.8812 1.5844 1.1939 1.3239 4.1320 2.6684 1.8873 4.2483 4.1124 1.3649 6.5723 1.1679 3.7921 1.3720 4.1576 2.8876 3.0249 1.8871 1.5655 1.3559 2.3556 1.3221 1.3593 1.8479 1.5750 2.2889 1.8183 1.4946 1.4353 1.8653 1.0967 1.1230 1.5045 1.0491 1.1852 1.8941 1.8196 7.9351 1.0420 1.0617 1.0684 1.0874 1.0973 1.0979 1.1025 1.0765 1.0638 1.0458 1.1025 0.0035 0.0017 0.0069 0.0190 0.0169 0.0250 0.1092 0.1667 0.2362 0.1273 0.1041 0.1397 0.4739 0.3890 0.2916 0.7767 0.8625 0.3314 1.7627 0.3485 1.2983 0.4888 1.9094 1.6859 1.8601 1.1951 1.0179 0.9120 1.6274 0.9642 1.0641 1.6561 1.4423 2.1078 1.8802 1.5559 1.6147 2.1889 1.3376 1.3876 1.8960 1.3546 1.5658 2.8765 2.8680 12.8827 5.3181 5.5823 5.7294 5.8557 5.9994 6.1479 6.2208 7.3040 7.7085 7.7081 8.8327 0.4204 5.1481 3.8640 6.9621 5.9657 1.5662 4.5244 4.6947 17.4237 51.3947 42.5114 187.8678 44.1343 21.5445 32.8699 13.4067 24.3781 116.9737 10.7911 99.8535 5.8470 32.0253 6.0566 48.7299 128.3971 11.0181 32.6201 124.7060 145.2547 4.7798 42.9918 6.0209 5.6906 3.7334 98.6686 67.4823 68.6081 85.9097 9.8433 38.1410 51.3807 11.6796 54.0254 233.9542 185.0749 223.1731 90.4251 38.8267 42.0240 25.3112 9.3488 16.4237 10.1674 18.9612 13.8667 17.5586 21.4876 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.36 -0.05 0.06 -0.43 0.08 0.01 0.04 -0.04 0.00 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