Gaussian 09 GINC-KIMIK2067 CBGUSER 000290934 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.11519999999996 0 1 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3482.inp" -scrdir="/scratch/" chk=000290934.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 5 5 4 7 14 8 11 7 8 9 10 13 11 15 12 16 12 17 18 19 20 21 22 23 1.2216 1.223 1.377 1.3883 1.468 1.3551 1.4685 1.4451 1.4517 1.3969 1.4179 1.475 1.3938 1.0955 1.3746 1.0862 1.4311 1.097 1.1033 1.1015 1.1016 1.1093 1.1053 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 7 3 1 1 2 7 7 8 3 3 6 4 4 6 6 6 11 7 7 12 5 5 9 10 10 11 8 8 8 18 18 19 3 3 3 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 14 14 8 2 11 11 8 9 9 6 10 10 6 13 13 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.6457 120.4947 127.8595 107.7316 124.3675 117.9954 117.6371 105.2359 119.8274 134.9367 105.8458 132.4574 121.6969 109.5411 123.5221 126.9368 117.7344 121.2024 121.0632 117.3911 120.6164 121.9924 119.3095 118.3537 122.3369 121.0133 121.0701 117.9166 112.0759 111.3165 111.2933 107.1761 107.1578 107.5732 110.4444 110.6685 110.6572 107.9101 107.9387 109.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 14 4 4 14 14 4 4 4 7 7 7 3 3 1 1 2 2 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 4 4 4 6 6 6 6 6 15 15 7 7 16 16 5 5 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 7 7 7 7 14 14 14 14 14 14 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 8 6 10 6 10 21 22 23 21 22 23 6 13 9 12 9 12 3 10 3 10 4 13 4 13 11 15 11 15 12 16 12 16 18 19 20 18 19 20 5 12 5 12 11 17 11 17 10 17 10 17 -0.0242 -179.9294 0.0247 -179.9941 179.9213 -0.0975 -0.9829 118.4498 -120.4441 179.1286 -61.4386 59.6675 0.0133 179.998 179.9659 -0.0334 -0.0233 179.9775 -0.0155 -179.9992 179.98 -0.0036 0.0016 -179.9825 -179.993 0.0229 0.0008 179.9998 179.9947 -0.0063 -179.9741 0.0317 0.0046 -179.9896 0.5511 120.5733 -119.4314 -179.4668 -59.4447 60.5506 -179.9984 0.0008 0.0027 -179.9981 -0.003 179.9979 179.9912 -0.0079 179.9995 -0.0014 0.0003 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4846 LenP2D= 16895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.74D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.00793 0.01095 0.01286 0.01388 0.01599 0.01610 0.01738 0.01798 0.01866 0.01913 0.02035 0.02140 0.02149 0.02202 0.07357 0.07407 0.07497 0.07669 0.09782 0.14766 0.15548 0.16000 0.16000 0.16000 0.16000 0.16004 0.16062 0.16751 0.17263 0.22456 0.23693 0.24478 0.24975 0.25000 0.25000 0.25031 0.25198 0.26909 0.29596 0.32965 0.33104 0.33158 0.33324 0.33509 0.33696 0.34020 0.34221 0.34947 0.35328 0.35424 0.36299 0.36998 0.40509 0.41135 0.43954 0.45290 0.45945 0.46489 0.50040 0.52218 0.68884 0.94337 RFO step: Lambda=-3.33440496D-06. 1 2 0.00071878 0.00000066 0.00000091 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.44447 2.44459 2.66769 2.60935 2.76081 2.56783 2.79062 2.72503 2.73790 2.66607 2.68145 2.83452 2.65968 2.06548 2.64537 2.06656 2.70078 2.06515 2.08176 2.08897 2.08907 2.07827 2.08805 2.08786 1.94877 2.08585 2.24856 1.85405 2.15852 2.06101 2.06366 1.84132 2.09247 2.34940 1.85402 2.29617 2.13299 1.92661 2.11183 2.24475 2.04438 2.14752 2.09129 2.05062 2.12512 2.10744 2.06818 2.06490 2.15011 2.09581 2.12102 2.06635 1.92103 1.94197 1.94196 1.89166 1.89132 1.87409 1.87805 1.93787 1.93684 1.90329 1.90355 1.90360 -0.00024 -3.13967 0.00037 -3.14154 3.13956 -0.00235 -0.01679 2.06481 -2.09812 3.12737 -1.07421 1.04605 0.00000 -3.14155 3.14151 -0.00017 0.00032 -3.14136 -0.00035 3.14152 3.14104 -0.00027 0.00023 -3.14142 -3.14113 0.00041 0.00010 -3.14153 3.14143 -0.00020 -3.14100 0.00078 0.00023 -3.14117 0.00603 2.10329 -2.09081 -3.13551 -1.03825 1.05084 3.14159 0.00009 0.00003 -3.14147 -0.00004 3.14158 3.14136 -0.00020 3.14156 -0.00006 -0.00012 3.14144 0.00052 0.00049 0.00025 -0.00016 -0.00030 0.00002 0.00038 0.00004 0.00007 0.00019 0.00023 0.00024 0.00028 0.00010 0.00021 0.00027 0.00028 0.00001 0.00006 0.00018 0.00018 -0.00032 0.00001 0.00001 -0.00002 0.00015 -0.00013 0.00000 -0.00012 0.00004 0.00007 0.00004 0.00005 -0.00009 0.00004 0.00004 -0.00008 -0.00006 0.00016 -0.00010 0.00015 -0.00010 -0.00006 0.00003 -0.00001 -0.00002 0.00013 0.00016 -0.00028 0.00013 -0.00005 -0.00008 -0.00006 0.00007 0.00007 -0.00001 -0.00001 -0.00007 -0.00052 0.00013 0.00012 0.00014 0.00014 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00025 -0.00025 0.00016 -0.00004 0.00005 0.00138 -0.00006 -0.00002 0.00027 0.00001 0.00025 -0.00007 0.00003 0.00032 0.00018 -0.00013 -0.00002 0.00003 0.00012 0.00012 -0.00014 -0.00004 -0.00004 0.00002 0.00028 -0.00030 0.00005 0.00015 -0.00009 -0.00007 0.00003 0.00002 -0.00006 -0.00006 -0.00007 0.00013 -0.00005 0.00013 -0.00008 -0.00029 0.00016 0.00013 -0.00006 0.00028 -0.00022 -0.00025 -0.00018 0.00043 -0.00023 0.00004 0.00019 -0.00018 0.00000 0.00001 0.00014 0.00013 -0.00009 -0.00065 0.00009 0.00007 0.00020 0.00020 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00017 0.00006 -0.00005 -0.00015 0.00007 0.00002 0.00000 -0.00077 -0.00076 0.00078 0.00080 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00013 0.00018 0.00008 0.00011 0.00017 0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00062 0.00054 0.00100 -0.00052 -0.00060 0.00003 -0.00088 0.00009 0.00006 0.00000 0.00038 0.00037 0.00058 0.00020 0.00005 0.00046 0.00062 0.00002 0.00010 0.00031 0.00030 -0.00063 0.00005 0.00005 -0.00016 0.00006 0.00011 -0.00009 -0.00079 0.00034 0.00046 0.00004 0.00016 -0.00021 0.00023 0.00013 -0.00036 -0.00002 0.00010 -0.00007 0.00061 -0.00030 -0.00031 0.00010 -0.00012 0.00001 0.00047 0.00061 -0.00108 0.00057 -0.00019 -0.00038 -0.00035 0.00029 0.00028 -0.00003 0.00000 -0.00019 -0.00225 0.00068 0.00067 0.00032 0.00031 0.00024 -0.00025 -0.00020 0.00011 0.00013 0.00006 0.00008 0.00021 -0.00040 0.00084 0.00027 -0.00034 0.00089 0.00028 0.00017 0.00086 0.00093 -0.00098 -0.00092 0.00006 0.00005 0.00002 0.00001 -0.00022 -0.00010 -0.00017 -0.00005 0.00001 0.00002 -0.00004 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00049 -0.00057 -0.00043 -0.00062 -0.00070 -0.00056 0.00004 -0.00003 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00084 0.00080 0.00075 -0.00036 -0.00064 0.00008 0.00050 0.00004 0.00004 0.00027 0.00039 0.00062 0.00051 0.00024 0.00037 0.00064 0.00049 0.00001 0.00013 0.00043 0.00043 -0.00078 0.00001 0.00001 -0.00015 0.00034 -0.00020 -0.00004 -0.00064 0.00025 0.00039 0.00008 0.00018 -0.00026 0.00017 0.00006 -0.00023 -0.00007 0.00023 -0.00015 0.00032 -0.00014 -0.00018 0.00004 0.00016 -0.00021 0.00022 0.00043 -0.00065 0.00034 -0.00015 -0.00019 -0.00053 0.00029 0.00029 0.00011 0.00013 -0.00029 -0.00290 0.00077 0.00074 0.00052 0.00051 0.00033 -0.00026 -0.00021 0.00012 0.00014 0.00006 0.00008 0.00015 -0.00056 0.00090 0.00021 -0.00050 0.00096 0.00030 0.00018 0.00009 0.00017 -0.00020 -0.00012 0.00006 0.00004 0.00001 -0.00001 -0.00023 -0.00010 -0.00017 -0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00036 -0.00039 -0.00036 -0.00051 -0.00053 -0.00050 0.00003 -0.00005 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00006 0.00005 2.44531 2.44539 2.66844 2.60899 2.76016 2.56791 2.79112 2.72507 2.73794 2.66634 2.68183 2.83514 2.66018 2.06572 2.64574 2.06720 2.70127 2.06516 2.08190 2.08940 2.08949 2.07749 2.08807 2.08787 1.94863 2.08620 2.24836 1.85402 2.15788 2.06126 2.06405 1.84140 2.09265 2.34914 1.85420 2.29623 2.13276 1.92654 2.11206 2.24459 2.04470 2.14738 2.09111 2.05066 2.12529 2.10724 2.06840 2.06533 2.14945 2.09615 2.12087 2.06616 1.92050 1.94226 1.94226 1.89177 1.89145 1.87381 1.87515 1.93865 1.93758 1.90381 1.90406 1.90393 -0.00050 -3.13988 0.00049 -3.14140 3.13962 -0.00227 -0.01664 2.06425 -2.09722 3.12759 -1.07471 1.04701 0.00029 -3.14138 -3.14159 0.00000 0.00012 -3.14148 -0.00029 3.14156 3.14106 -0.00027 0.00000 -3.14151 -3.14130 0.00038 0.00013 -3.14151 3.14139 -0.00025 -3.14101 0.00076 0.00024 -3.14117 0.00567 2.10290 -2.09117 -3.13602 -1.03878 1.05033 -3.14156 0.00003 0.00007 -3.14152 -0.00008 3.14156 3.14134 -0.00020 3.14154 -0.00010 -0.00006 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000135 0.003848 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801571e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 5 5 4 7 14 8 11 7 8 9 10 13 11 15 12 16 12 17 18 19 20 21 22 23 1.2936 1.2936 1.4117 1.3808 1.461 1.3588 1.4767 1.442 1.4488 1.4108 1.419 1.5 1.4074 1.093 1.3999 1.0936 1.4292 1.0928 1.1016 1.1054 1.1055 1.0998 1.1049 1.1048 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 4 7 3 1 1 2 7 7 8 3 3 6 4 4 6 6 6 11 7 7 12 5 5 9 10 10 11 8 8 8 18 18 19 3 3 3 21 21 22 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 14 14 8 2 11 11 8 9 9 6 10 10 6 13 13 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 111.6565 119.5106 128.8327 106.2294 123.6741 118.0869 118.239 105.4999 119.8895 134.6106 106.2277 131.561 122.2113 110.3865 120.9991 128.6145 117.1342 123.0436 119.8222 117.4917 121.7606 120.7477 118.4982 118.3098 123.192 120.0813 121.5255 118.3932 110.067 111.2665 111.2663 108.3841 108.3648 107.3776 107.6043 111.032 110.9729 109.0502 109.0653 109.0681 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 14 4 4 14 14 4 4 4 7 7 7 3 3 1 1 2 2 8 8 9 9 7 7 9 9 7 7 8 8 3 3 6 6 4 4 4 6 6 6 6 6 15 15 7 7 16 16 5 5 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 7 7 7 7 14 14 14 14 14 14 8 8 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 8 6 10 6 10 21 22 23 21 22 23 6 13 9 12 9 12 3 10 3 10 4 13 4 13 11 15 11 15 12 16 12 16 18 19 20 18 19 20 5 12 5 12 11 17 11 17 10 17 10 -0.0135 -179.8899 0.0214 -179.9969 179.8834 -0.1349 -0.9621 118.3048 -120.2132 179.1853 -61.5478 59.9342 -0.0003 -179.9977 -180.0048 -0.0096 0.0183 -179.9865 -0.0203 179.9959 179.9685 -0.0153 0.0129 -179.99 -179.9735 0.0237 0.0058 -179.9963 179.9907 -0.0114 -179.966 0.0448 0.0133 -179.976 0.3454 120.5097 -119.7946 -179.6515 -59.4872 60.2085 -180.0001 0.005 0.0019 -179.9931 -0.0024 179.9994 179.9869 -0.0112 179.9982 -0.0035 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162079 0.000000 6.292309 6.217143 0.000000 6.906182 6.393382 1.376985 0.000000 1.221597 1.222953 5.590773 6.014430 0.000000 4.697586 4.115527 2.260810 2.293477 3.737352 0.000000 4.904097 4.941286 1.388329 2.287766 4.232287 1.445064 0.000000 6.112462 5.281980 2.206613 1.355149 5.089146 1.451736 2.301814 0.000000 3.561467 2.721282 3.582532 3.673741 2.470450 1.396911 2.459198 2.631289 0.000000 4.101895 4.744185 2.568145 3.681272 3.761583 2.500326 1.417861 3.661933 2.884858 0.000000 2.309281 2.306100 4.123614 4.612105 1.468465 2.388806 2.764399 3.813746 1.393843 2.442218 0.000000 2.727511 3.586374 3.736786 4.621007 2.490057 2.809535 2.386007 4.220969 2.474805 1.374565 1.431069 0.000000 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13259 0.85894 0.98099 0.90551 1.18937 1.11341 1.04952 0.32425 0.27981 0.35822 1.13259 0.85895 0.98094 0.90531 1.34862 0.95169 1.05175 0.41976 0.18542 0.35876 1.15921 0.83098 0.82920 0.71326 0.96886 0.93639 1.15773 0.10747 0.05815 0.40347 1.16001 0.83002 0.90721 0.80976 1.13808 0.80710 0.89154 0.26714 -0.03316 0.29324 1.15949 0.83051 0.89953 0.56431 1.03164 0.97041 0.98440 0.18100 0.05692 0.29626 1.17427 0.81384 0.74908 0.47877 0.93182 0.89051 0.82144 -0.08794 -0.11709 0.24124 1.17432 0.81392 0.76266 0.32602 0.82887 0.95099 0.81798 -0.05773 -0.12365 0.19795 1.17434 0.81401 0.76584 0.32456 0.85544 0.91909 0.80888 0.09095 -0.09181 0.22167 1.17433 0.81392 0.75050 0.59491 0.92710 0.96460 0.74060 0.17127 0.18640 0.20662 1.17430 0.81410 0.74813 0.52536 0.91851 0.94039 0.79109 0.01715 0.13060 0.24966 1.17433 0.81396 0.76401 0.35775 0.78867 0.94198 0.86551 -0.04262 -0.26417 0.23432 1.17436 0.81404 0.75260 0.56270 0.95078 0.92009 0.75366 0.10723 0.10531 0.22061 1.17413 0.81435 0.72364 0.70564 0.95036 0.87636 0.93317 0.24873 0.14723 0.20334 1.17423 0.81442 0.73552 0.70383 0.89438 0.84079 0.96106 0.18482 0.12529 0.19108 0.50560 0.20002 0.51659 0.23066 0.50548 0.21222 0.50559 0.24105 0.50815 0.25347 0.50810 0.25322 0.50184 0.22976 0.50942 0.25246 0.50942 0.25315 5.1884 -2.1843 0.0025 5.6294 -100.1949 -68.8609 -81.4375 -3.8166 0.0006 0.0012 -16.6971 14.6369 2.0603 -3.8166 0.0006 0.0012 76.9663 -9.7930 0.0244 26.1971 -33.6245 -0.0577 -10.8154 1.4304 -0.0390 0.0074 -3130.4669 -997.2250 -93.7793 -65.9849 -0.6046 28.3792 0.1028 0.0994 -0.0360 -610.1298 -465.0946 -195.4085 -0.1299 -0.0130 -2.7242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280880 0.000000 6.355263 6.274747 0.000000 7.003746 6.456230 1.411682 0.000000 1.293559 1.293621 5.601193 6.047945 0.000000 4.781912 4.171250 2.258084 2.305898 3.756626 0.000000 4.974463 5.006171 1.380808 2.310453 4.247804 1.442025 0.000000 6.194411 5.321324 2.216196 1.358837 5.103840 1.448832 2.301130 0.000000 3.641168 2.762054 3.592064 3.697992 2.478905 1.410823 2.469312 2.638283 0.000000 4.165815 4.828368 2.553383 3.703814 3.784550 2.504853 1.418961 3.664433 2.901534 0.000000 2.377552 2.379482 4.126160 4.642356 1.476732 2.404688 2.771327 3.826575 1.407440 2.451082 0.000000 2.766006 3.661141 3.750096 4.667284 2.495016 2.833914 2.409766 4.244167 2.495164 1.399869 1.429189 0.000000 7.011149 5.682352 3.654570 2.489132 5.796432 2.657345 3.773097 1.499963 3.379885 5.086246 4.754984 5.470807 0.000000 7.357015 7.569543 1.460955 2.481745 6.768808 3.694995 2.563378 3.597491 4.972642 3.239162 5.301803 4.614983 4.944309 0.000000 3.963754 2.415692 4.464133 4.286380 2.678503 2.206074 3.481574 3.026500 1.093007 3.993655 2.169244 3.474104 3.268403 5.896111 0.000000 4.823618 5.796017 2.912475 4.254746 4.666302 3.501087 2.200668 4.498240 3.995109 1.093575 3.448867 2.172757 5.973530 3.081476 5.087159 0.000000 2.396446 3.957182 4.701816 5.713795 2.670743 3.925192 3.419759 5.336522 3.459901 2.180306 2.173074 1.092830 6.553894 5.388122 4.338775 2.530401 0.000000 8.064823 6.783705 3.949521 2.581069 6.869562 3.526369 4.409213 2.144153 4.423893 5.798929 5.767582 6.358405 1.101622 5.029475 4.369187 6.579798 7.450642 0.000000 6.935776 5.444042 4.275312 3.224919 5.694685 3.004515 4.225876 2.162104 3.433585 5.439050 4.805311 5.661199 1.105435 5.593291 3.123442 6.376410 6.711339 1.789886 0.000000 6.944919 5.455432 4.273272 3.220938 5.704376 3.008758 4.227298 2.162140 3.442071 5.441767 4.813218 5.666670 1.105486 5.588884 3.134638 6.377802 6.717073 1.789710 1.781588 0.000000 8.327707 8.352139 2.077441 2.495538 7.651080 4.288230 3.403397 3.813767 5.657586 4.275472 6.174449 5.621245 4.949207 1.099771 6.478264 4.180151 6.445280 4.790088 5.648359 5.647142 0.000000 7.401526 7.799158 2.124618 3.208074 6.921683 4.154236 2.929197 4.220620 5.326855 3.308068 5.495520 4.669567 5.585473 1.104950 6.291564 2.956559 5.328133 5.714409 6.331573 6.066700 1.795461 0.000000 7.382978 7.788236 2.123808 3.218817 6.907170 4.151261 2.918904 4.227290 5.320191 3.286838 5.481794 4.649685 5.596312 1.104848 6.287792 2.928511 5.304885 5.727803 6.083892 6.335789 1.795546 1.799793 0.000000 1.3359741 0.4428959 0.3340465 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4833 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.06D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.800476141945 -661.793690600350 0.006785541595 -662.092913790728 -0.299223190378 -662.100225206297 -0.007311415569 -662.117348712325 -0.017123506028 -662.126737909470 -0.009389197145 -662.129693895951 -0.002955986481 -662.129924560807 -0.000230664857 -662.129931297074 -0.000006736266 -662.129933486778 -0.000002189704 -662.129832760197 0.000100726580 -662.129832913486 -0.000000153289 -662.129832857172 0.000000056315 -662.129832943629 -0.000000086458 -662.129832989736 -0.000000046107 -662.129832990291 -0.000000000555 -662.129832990402 -0.000000000111 -662.129832990448 -0.000000000046 -662.129832990445 0.000000000003 -662.129832990 19 6.597987678775e+02 -3.244128676537e+03 1.072635213723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04125749e+00 -8.59360199e-01 9.73696085e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.060950799 -0.075390574 -0.000043702 -0.023237728 0.092791590 0.000045603 -0.006630259 -0.017579554 -0.000116455 0.014964377 0.018051356 -0.000033733 0.066521153 -0.012353502 -0.000009460 0.016045098 -0.008786142 0.000023895 0.001419548 0.004411893 -0.000012767 -0.008497657 -0.015321519 -0.000039128 -0.004653970 0.014139836 -0.000005569 0.023255117 -0.000654699 -0.000003082 0.011468520 -0.012217723 0.000007747 -0.025767883 0.001665842 -0.000002946 0.007622517 0.014009885 0.000010816 0.003429881 -0.000458641 0.000073940 -0.002117773 -0.001888050 0.000002135 -0.000215395 -0.005813644 0.000005604 0.001310152 0.001938573 0.000000217 0.000182491 -0.002616908 0.000012221 -0.002251943 0.001467091 -0.001826661 -0.002213285 0.001512159 0.001859684 -0.008007424 0.003449097 0.000044502 -0.000819197 -0.000215289 -0.000375702 -0.000855542 -0.000141074 0.000382843 0.092791590 0.019716299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.144733353468 -662.144801029133 -0.000067675665 -662.144785683492 0.000015345642 -662.144819173420 -0.000033489929 -662.144820519871 -0.000001346451 -662.144820888539 -0.000000368668 -662.144821053596 -0.000000165057 -662.144821078830 -0.000000025234 -662.144821079552 -0.000000000722 -662.144821079578 -0.000000000026 -662.144821079599 -0.000000000021 -662.144821080 11 6.591706393651e+02 -3.226648571461e+03 1.064359430779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.14855 0.20536 1.17422 0.81442 0.73676 0.70260 0.89180 0.84959 0.96153 0.17643 0.12630 0.19245 0.50523 0.19806 0.51294 0.23689 0.50611 0.20748 0.50629 0.24047 0.50654 0.25578 0.50651 0.25559 0.50571 0.22545 0.50941 0.25270 0.50941 0.25338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C C C H H H H H H H H H -0.216441 -0.217260 -0.182434 -0.077305 0.012546 0.109631 0.327872 0.115049 -0.513609 -0.314914 0.403945 -0.363683 -0.763367 -0.626090 0.296714 0.250179 0.286409 0.253235 0.237682 0.237897 0.268846 0.237889 0.237206 0.00000 2.22356532e+00 -8.54372775e-01 1.06151265e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6517 -2.1716 0.0027 6.0546 -102.0787 -68.7236 -81.8170 -3.2996 0.0036 0.0028 -17.8723 15.4828 2.3895 -3.2996 0.0036 0.0028 88.1731 -9.7338 0.0085 26.5184 -32.6148 -0.0541 -9.3413 1.5598 -0.0274 -0.0066 -3223.5540 -1009.7783 -94.3792 -62.1186 -0.3546 23.1619 0.1195 0.1841 -0.0452 -624.0922 -475.9868 -198.1197 -0.0905 0.0435 -4.4968 0 -662.1448211 9.519E-9 1.488E-4 -13.287627,11.5111198,1.7765072,-2.4531508,0.0026647,0.0021013 C01 [X(C9H9N3O2)] 2.2235653 -0.8543728 0.0010615 @ -0.000391734 -0.000343781 0.000017440 -0.000204640 0.000462289 0.000017789 0.000273637 -0.000225987 -0.000012270 0.000000326 0.000172330 0.000005658 0.000233567 0.000009414 -0.000050258 0.000094244 -0.000046832 0.000012765 0.000408959 0.000059241 -0.000001868 0.000185543 -0.000105403 -0.000014998 0.000184310 -0.000035280 0.000000441 -0.000084540 0.000032138 0.000003503 -0.000301906 0.000050610 0.000017708 0.000133586 -0.000108599 -0.000000082 -0.000011058 0.000010091 0.000004454 -0.000103976 -0.000126084 0.000002762 -0.000010547 0.000104569 0.000000382 0.000067633 -0.000262898 0.000000048 -0.000018611 0.000011463 -0.000000563 0.000068678 -0.000017109 0.000003625 -0.000066844 0.000123772 -0.000120665 -0.000075240 0.000123547 0.000112813 -0.000416861 0.000177103 0.000003323 0.000017311 -0.000035064 0.000000441 0.000018162 -0.000029531 -0.000002450 182.11519999999996 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000290934 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3973.inp" -scrdir="/scratch/" chk=000290934-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000456 0.000147 0.024386 0.006588 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.676922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.9736348746 158 372 158 50 50 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280881 0.000000 6.355263 6.274748 0.000000 7.003746 6.456231 1.411683 0.000000 1.293559 1.293621 5.601193 6.047945 0.000000 4.781912 4.171251 2.258084 2.305899 3.756626 0.000000 4.974463 5.006172 1.380808 2.310453 4.247804 1.442025 0.000000 6.194411 5.321324 2.216197 1.358838 5.103840 1.448832 2.301131 0.000000 3.641168 2.762054 3.592063 3.697992 2.478905 1.410823 2.469312 2.638283 0.000000 4.165815 4.828368 2.553383 3.703815 3.784549 2.504852 1.418960 3.664433 2.901533 0.000000 2.377551 2.379483 4.126160 4.642357 1.476731 2.404688 2.771327 3.826576 1.407440 2.451082 0.000000 2.766006 3.661142 3.750096 4.667285 2.495016 2.833914 2.409766 4.244167 2.495164 1.399869 1.429189 0.000000 7.011149 5.682352 3.654570 2.489132 5.796431 2.657345 3.773097 1.499963 3.379884 5.086246 4.754984 5.470807 0.000000 7.357015 7.569544 1.460956 2.481745 6.768808 3.694996 2.563379 3.597492 4.972642 3.239162 5.301803 4.614983 4.944310 0.000000 3.963755 2.415693 4.464133 4.286381 2.678503 2.206074 3.481574 3.026500 1.093008 3.993655 2.169245 3.474105 3.268403 5.896112 0.000000 4.823619 5.796017 2.912474 4.254746 4.666303 3.501086 2.200667 4.498240 3.995109 1.093576 3.448867 2.172758 5.973529 3.081475 5.087160 0.000000 2.396447 3.957183 4.701816 5.713795 2.670744 3.925192 3.419759 5.336522 3.459901 2.180305 2.173074 1.092830 6.553894 5.388122 4.338776 2.530400 0.000000 8.064823 6.783705 3.949521 2.581069 6.869561 3.526369 4.409214 2.144153 4.423893 5.798929 5.767582 6.358405 1.101622 5.029475 4.369187 6.579797 7.450642 0.000000 6.935776 5.444042 4.275313 3.224920 5.694684 3.004516 4.225877 2.162104 3.433586 5.439050 4.805312 5.661200 1.105436 5.593291 3.123441 6.376410 6.711340 1.789887 0.000000 6.944919 5.455432 4.273272 3.220938 5.704376 3.008759 4.227299 2.162140 3.442071 5.441767 4.813219 5.666671 1.105486 5.588885 3.134637 6.377801 6.717073 1.789710 1.781588 0.000000 8.327707 8.352139 2.077441 2.495538 7.651080 4.288230 3.403397 3.813767 5.657586 4.275472 6.174450 5.621245 4.949207 1.099771 6.478264 4.180151 6.445280 4.790088 5.648359 5.647142 0.000000 7.401527 7.799159 2.124618 3.208074 6.921683 4.154237 2.929197 4.220621 5.326855 3.308069 5.495521 4.669568 5.585473 1.104950 6.291564 2.956559 5.328132 5.714409 6.331574 6.066700 1.795461 0.000000 7.382977 7.788236 2.123808 3.218817 6.907170 4.151260 2.918904 4.227291 5.320190 3.286838 5.481794 4.649685 5.596313 1.104847 6.287793 2.928510 5.304884 5.727803 6.083892 6.335790 1.795547 1.799793 0.000000 C9H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,14,12,10,9,8,11,6,7,4,3,5,1,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1/rA:23O1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;s1s2;;s3s6;s4s6;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3359739 0.4428958 0.3340465 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= 5253 NPrTT= 27349 LenC2= 4833 LenP2D= 16834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.06D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.802526605086 -661.921907864328 -0.119381259242 -662.103189026659 -0.181281162331 -662.115673176348 -0.012484149689 -662.116202958231 -0.000529781883 -662.141181320479 -0.024978362248 -662.144469995375 -0.003288674897 -662.144875783569 -0.000405788194 -662.144900937977 -0.000025154408 -662.144903058912 -0.000002120935 -662.144803938771 0.000099120141 -662.144804025462 -0.000000086691 -662.144804081901 -0.000000056438 -662.144804157847 -0.000000075946 -662.144804165077 -0.000000007230 -662.144804167566 -0.000000002489 -662.144804167687 -0.000000000121 -662.144804167712 -0.000000000025 -662.144804167712 -0.000000000001 -662.144804168 19 6.591707476729e+02 -3.226648710374e+03 1.064359523658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 7.76D+02 1.73D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 5.95D+02 7.81D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.08D+00 1.06D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 7.14D-04 4.54D-03. 55 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.47D-07 5.29D-05. 16 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 2.12D-11 7.96D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 3.54D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.898 2.028 144.437 0.035 -0.005 58.321 454.598 12.251 345.106 0.034 0.013 89.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.800S 2018-04-11T20:54:51.000+02:00 -18.79322 -18.79267 -14.20479 -14.09205 -14.04575 -9.97344 -9.97288 -9.95615 -9.95518 -9.94570 -9.94238 -9.93992 -9.93912 -9.90929 -1.10204 -0.97970 -0.94619 -0.81770 -0.80454 -0.74864 -0.71382 -0.69213 -0.66730 -0.61533 -0.59354 -0.54891 -0.53667 -0.49050 -0.48270 -0.46264 -0.45908 -0.44671 -0.43882 -0.42574 -0.41840 -0.39726 -0.39689 -0.38873 -0.37095 -0.36703 -0.35694 -0.33105 -0.32729 -0.27962 -0.26153 -0.26143 -0.25031 -0.24597 -0.23178 -0.21649 -0.13110 -0.08548 -0.03231 -0.00721 0.05340 0.05894 0.07203 0.08389 0.08845 0.09391 0.10288 0.11623 0.13479 0.13902 0.14858 0.15395 0.16239 0.16370 0.17680 0.18805 0.19771 0.20573 0.20722 0.20908 0.23295 0.24298 0.24367 0.26215 0.26545 0.27485 0.27826 0.29507 0.30986 0.31672 0.32482 0.32896 0.33810 0.34896 0.37008 0.37144 0.37309 0.38981 0.39268 0.39832 0.43365 0.43672 0.45548 0.46187 0.48470 0.48764 0.51006 0.53536 0.53798 0.54875 0.55633 0.57815 0.59255 0.59828 0.62883 0.63886 0.64777 0.67576 0.68250 0.70958 0.72055 0.74184 0.78295 0.81642 0.83028 0.85082 0.88439 0.89517 0.92532 0.93493 0.97110 0.98747 1.03090 1.03397 1.05982 1.06209 1.08341 1.09042 1.12177 1.13402 1.15245 1.20977 1.26559 1.29373 1.34894 1.39969 1.42062 1.49627 1.55552 1.76059 22.25821 22.49947 22.51913 22.55169 22.57947 22.62375 22.66079 22.69995 22.75600 31.35261 31.47046 31.50980 41.45498 41.56567 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C C C H H H H H H H H H -0.216442 -0.217267 -0.182408 -0.077302 0.012549 0.109704 0.327904 0.115043 -0.513668 -0.314936 0.403927 -0.363660 -0.763379 -0.626109 0.296721 0.250169 0.286392 0.253237 0.237682 0.237897 0.268849 0.237889 0.237206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C C C C C C -0.216442 -0.217267 -0.182408 -0.077302 0.012549 0.109704 0.327904 0.115043 -0.216947 -0.064766 0.403927 -0.077267 -0.034563 0.117835 0.00000 2.24140927e+00 -8.06222026e-01 1.06232961e-03 2.01897523e+02 2.02805694e+00 1.44436941e+02 3.53365151e-02 -5.36048771e-03 5.83209938e+01 -11.1807 -8.5716 0.0006 0.0009 0.0010 2.6433 54.0805 58.4280 79.8789 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 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