Gaussian 09 GINC-KIMIK2023 CBGUSER 000278156 EM64L-G09RevD.01 25-Mar-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 186.14849999999996 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-947.inp" -scrdir="/scratch/" chk=000278156.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 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 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 R25 R26 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 4 6 7 4 14 5 7 8 9 10 16 11 17 12 18 13 19 14 20 15 21 15 22 23 24 1.3777 1.4134 1.4422 1.3459 1.3735 1.3435 1.4437 1.4415 1.4041 1.4047 1.4087 1.0793 1.3844 1.0893 1.3971 1.0935 1.3948 1.092 1.4266 1.0873 1.3977 1.09 1.3994 1.0899 1.0986 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 2 2 4 1 4 1 1 3 4 4 7 1 1 9 2 2 5 5 5 11 6 6 12 6 6 13 8 8 14 9 9 15 10 10 15 3 3 11 12 12 13 1 1 1 2 3 4 4 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 14 14 14 15 15 15 4 6 6 7 14 3 5 5 7 8 8 9 10 10 5 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 11 23 23 13 24 24 109.7953 120.5618 129.6398 108.7865 115.1718 129.6181 106.2347 124.1469 105.0918 118.3563 136.5517 120.0365 119.2479 120.7155 110.0916 122.7899 127.1185 117.7304 120.3806 121.8889 119.0634 121.3004 119.6354 119.1868 120.5409 120.2718 120.2009 120.894 118.9051 120.688 119.3077 120.0043 120.5359 119.5073 119.9568 124.3936 115.787 119.8194 119.8098 120.1326 120.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 4 6 2 2 6 6 2 2 4 4 1 1 14 14 4 4 1 1 3 3 4 4 8 8 4 4 7 7 1 1 10 10 1 1 9 9 5 5 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 10 10 22 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 4 4 4 4 6 6 6 6 7 7 4 4 14 14 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 7 3 5 3 5 9 10 9 10 5 16 1 5 11 23 7 8 7 8 2 16 2 16 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 3 23 3 23 13 24 13 24 12 24 12 24 -0.0397 -179.4513 -179.8445 -0.0417 -0.5025 179.3003 -167.2114 12.6432 13.5076 -166.6378 0.1066 -179.8332 179.6328 -0.1385 0.108 -179.9319 0.1003 -179.7582 179.9168 0.0583 -0.1293 179.8073 179.6897 -0.3738 0.0592 -179.9708 -179.7422 0.2279 -179.9032 -0.223 0.2444 179.9246 -179.9238 -0.1743 -0.0702 179.6793 -0.0887 179.9364 179.9418 -0.0332 -0.2338 179.8263 -179.9195 0.1406 -0.1179 179.9495 -179.8681 0.1993 0.003 -179.9555 179.9785 0.02 0.0498 -179.9417 179.9892 -0.0022 0.129 -179.8795 -179.9387 0.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5439 LenP2D= 18824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.01371 0.01616 0.01671 0.01718 0.01744 0.01810 0.01917 0.02001 0.02015 0.02042 0.02062 0.02075 0.02104 0.02111 0.02119 0.02120 0.02132 0.02173 0.02227 0.04640 0.13861 0.15996 0.16000 0.16000 0.16000 0.16000 0.16005 0.16031 0.16090 0.21909 0.22019 0.22081 0.23178 0.23484 0.23855 0.24511 0.24919 0.25188 0.31147 0.33817 0.34420 0.34536 0.34625 0.34819 0.34911 0.34952 0.35090 0.35295 0.36309 0.38231 0.39134 0.40221 0.41425 0.41706 0.43195 0.44094 0.44918 0.45225 0.45868 0.45995 0.47920 0.49980 0.53255 0.54194 0.58324 RFO step: Lambda=-3.05339013D-06. 1 2 3 0.00134898 0.00000104 0.00000000 0.00000211 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 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 D53 D54 D55 D56 D57 D58 D59 D60 2.66421 2.64523 2.71227 2.55615 2.57456 2.57063 2.72575 2.71384 2.67688 2.67990 2.67936 2.05760 2.66104 2.06873 2.66664 2.06424 2.66288 2.06355 2.69589 2.06704 2.67013 2.07051 2.67334 2.07031 2.07055 2.06973 1.92805 2.07332 2.28182 1.85881 2.00330 2.23168 1.86006 2.19144 1.83252 2.05776 2.39290 2.10333 2.07563 2.10422 1.94533 2.07897 2.25888 2.04803 2.11946 2.11570 2.07903 2.08596 2.11819 2.08390 2.08018 2.11911 2.09431 2.11153 2.07734 2.11029 2.07763 2.09527 2.10641 2.08114 2.09563 2.17153 2.01515 2.09650 2.08252 2.10064 2.10003 0.00143 -3.14014 3.13910 -0.00053 -0.00251 3.14104 3.13038 -0.01073 -0.01119 3.13088 -0.00179 3.14055 -3.13900 0.00029 -0.00051 3.14116 -0.00052 3.13985 -3.14021 0.00016 0.00147 -3.14097 -3.13855 0.00220 -0.00040 3.14137 3.13947 -0.00195 -3.14038 0.00244 0.00072 -3.13964 3.14050 -0.00030 -0.00061 -3.14140 0.00020 3.14151 -3.14157 -0.00025 -0.00023 -3.14128 3.14011 -0.00094 0.00002 -3.14117 3.14079 -0.00039 0.00028 -3.14139 -3.14104 0.00048 -0.00036 -3.14140 3.14069 -0.00035 0.00047 3.14151 -3.14154 -0.00050 -0.00087 0.00009 -0.00004 -0.00023 -0.00002 -0.00027 -0.00032 0.00023 0.00024 -0.00003 -0.00004 0.00005 0.00009 0.00009 0.00022 -0.00002 0.00023 0.00003 0.00031 0.00004 0.00026 0.00004 0.00018 0.00006 0.00001 0.00007 0.00027 -0.00005 -0.00022 -0.00001 0.00002 0.00010 -0.00015 0.00006 -0.00011 0.00007 0.00004 0.00002 -0.00013 0.00011 0.00000 0.00020 -0.00020 -0.00009 -0.00004 0.00012 -0.00002 0.00009 -0.00007 0.00001 0.00002 -0.00003 -0.00012 0.00013 0.00000 -0.00004 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00006 0.00003 -0.00010 -0.00002 0.00002 -0.00001 -0.00006 -0.00005 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00116 0.00030 0.00027 -0.00025 0.00021 -0.00043 0.00009 0.00034 0.00022 -0.00006 -0.00008 0.00006 -0.00020 0.00009 0.00035 -0.00007 0.00034 0.00001 0.00045 0.00005 0.00018 0.00001 0.00017 0.00002 0.00003 0.00007 -0.00020 0.00065 -0.00046 0.00086 0.00009 0.00040 -0.00011 -0.00029 0.00008 0.00016 -0.00024 0.00004 -0.00005 0.00000 -0.00062 0.00142 -0.00079 0.00004 -0.00031 0.00026 0.00011 0.00041 -0.00053 0.00003 0.00021 -0.00024 -0.00025 0.00024 0.00001 -0.00010 0.00016 -0.00006 -0.00001 0.00011 -0.00010 0.00024 -0.00001 -0.00023 -0.00004 0.00004 0.00000 -0.00113 -0.00072 0.00079 0.00067 0.00033 0.00021 0.00407 0.00413 0.00457 0.00463 0.00116 0.00050 -0.00019 -0.00004 0.00013 0.00009 0.00003 0.00004 -0.00009 -0.00008 -0.00075 -0.00001 -0.00076 -0.00001 0.00012 0.00000 0.00013 0.00001 0.00020 -0.00005 0.00015 -0.00011 0.00001 -0.00025 0.00006 -0.00020 -0.00005 -0.00002 0.00007 0.00010 -0.00018 -0.00033 0.00007 -0.00007 -0.00025 -0.00023 0.00002 0.00004 -0.00009 -0.00005 -0.00011 -0.00007 -0.00001 -0.00003 0.00014 0.00012 0.00023 0.00025 0.00020 0.00023 -0.00134 0.00009 -0.00022 -0.00034 -0.00013 -0.00041 -0.00079 0.00047 0.00022 -0.00023 -0.00018 -0.00003 0.00007 0.00012 0.00001 0.00000 0.00004 0.00008 0.00043 -0.00002 0.00026 0.00004 0.00008 0.00008 0.00005 0.00007 0.00094 -0.00041 -0.00053 -0.00065 -0.00011 0.00022 -0.00041 0.00019 -0.00027 0.00018 0.00009 0.00004 -0.00044 0.00039 0.00040 0.00059 -0.00099 -0.00020 -0.00029 0.00050 -0.00022 0.00047 -0.00025 -0.00006 0.00018 -0.00013 -0.00020 0.00043 -0.00023 -0.00006 -0.00009 0.00015 -0.00020 0.00005 0.00015 0.00014 0.00029 -0.00043 0.00014 0.00001 -0.00015 0.00017 -0.00091 0.00026 -0.00078 0.00151 0.00046 -0.00258 -0.00241 -0.00391 -0.00374 0.00054 -0.00009 -0.00097 0.00026 -0.00020 -0.00012 0.00105 0.00100 0.00003 -0.00002 -0.00100 -0.00029 -0.00094 -0.00023 -0.00028 0.00016 -0.00035 0.00009 -0.00013 -0.00037 -0.00030 -0.00054 0.00003 -0.00002 0.00019 0.00014 0.00033 0.00054 -0.00011 0.00010 0.00016 -0.00015 0.00040 0.00009 0.00007 -0.00036 0.00012 -0.00031 -0.00009 -0.00018 -0.00030 -0.00038 0.00010 -0.00023 0.00041 0.00008 -0.00021 0.00012 0.00022 0.00055 -0.00250 0.00039 0.00005 -0.00059 0.00008 -0.00084 -0.00069 0.00080 0.00044 -0.00029 -0.00025 0.00003 -0.00013 0.00022 0.00036 -0.00006 0.00038 0.00009 0.00088 0.00004 0.00044 0.00005 0.00025 0.00010 0.00008 0.00014 0.00074 0.00025 -0.00098 0.00020 -0.00002 0.00062 -0.00052 -0.00009 -0.00018 0.00034 -0.00016 0.00009 -0.00048 0.00040 -0.00023 0.00201 -0.00178 -0.00016 -0.00060 0.00076 -0.00011 0.00089 -0.00078 -0.00003 0.00040 -0.00037 -0.00045 0.00067 -0.00022 -0.00015 0.00007 0.00008 -0.00021 0.00016 0.00005 0.00037 0.00028 -0.00066 0.00010 0.00005 -0.00015 -0.00097 -0.00164 0.00106 -0.00011 0.00183 0.00066 0.00149 0.00171 0.00066 0.00088 0.00169 0.00041 -0.00116 0.00021 -0.00007 -0.00002 0.00107 0.00103 -0.00006 -0.00010 -0.00175 -0.00030 -0.00170 -0.00024 -0.00016 0.00016 -0.00022 0.00010 0.00007 -0.00041 -0.00015 -0.00064 0.00004 -0.00028 0.00026 -0.00006 0.00029 0.00052 -0.00003 0.00020 -0.00002 -0.00048 0.00047 0.00002 -0.00019 -0.00059 0.00013 -0.00027 -0.00018 -0.00023 -0.00041 -0.00046 0.00009 -0.00026 0.00055 0.00020 0.00002 0.00037 0.00043 0.00078 2.66171 2.64562 2.71232 2.55556 2.57464 2.56980 2.72506 2.71465 2.67732 2.67961 2.67911 2.05763 2.66091 2.06895 2.66700 2.06417 2.66326 2.06364 2.69678 2.06708 2.67058 2.07056 2.67359 2.07041 2.07063 2.06986 1.92878 2.07356 2.28084 1.85901 2.00329 2.23230 1.85954 2.19135 1.83234 2.05810 2.39274 2.10342 2.07514 2.10462 1.94511 2.08098 2.25710 2.04787 2.11886 2.11646 2.07892 2.08685 2.11741 2.08387 2.08057 2.11874 2.09386 2.11220 2.07712 2.11013 2.07770 2.09535 2.10620 2.08130 2.09568 2.17191 2.01543 2.09585 2.08262 2.10069 2.09988 0.00047 3.14141 3.14016 -0.00064 -0.00068 -3.14148 3.13187 -0.00902 -0.01053 3.13177 -0.00010 3.14096 -3.14016 0.00050 -0.00058 3.14113 0.00055 3.14088 -3.14027 0.00006 -0.00028 -3.14127 -3.14024 0.00195 -0.00055 3.14153 3.13925 -0.00185 -3.14031 0.00203 0.00056 -3.14028 3.14053 -0.00058 -0.00035 -3.14146 0.00049 -3.14115 3.14159 -0.00005 -0.00025 3.14143 3.14058 -0.00093 -0.00017 3.14142 3.14092 -0.00066 0.00010 3.14157 -3.14144 0.00002 -0.00027 3.14152 3.14124 -0.00015 0.00048 -3.14131 -3.14112 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000865 0.000120 0.005610 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.862432e-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 R25 R26 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 4 6 7 4 14 5 7 8 9 10 16 11 17 12 18 13 19 14 20 15 21 15 22 23 24 1.4098 1.3998 1.4353 1.3527 1.3624 1.3603 1.4424 1.4361 1.4165 1.4181 1.4179 1.0888 1.4082 1.0947 1.4111 1.0923 1.4091 1.092 1.4266 1.0938 1.413 1.0957 1.4147 1.0956 1.0957 1.0953 -DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 4 1 4 1 1 3 4 4 7 1 1 9 2 2 5 5 5 11 6 6 12 6 6 13 8 8 14 9 9 15 10 10 15 3 3 11 12 12 13 1 1 1 2 3 4 4 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 14 14 14 15 15 15 4 6 6 7 14 3 5 5 7 8 8 9 10 10 5 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 15 22 22 11 23 23 13 24 24 110.4689 118.7923 130.7388 106.5022 114.7807 127.866 106.5736 125.5603 104.9959 117.9011 137.103 120.5122 118.9248 120.563 111.4593 119.1162 129.4245 117.3432 121.4363 121.2205 119.1196 119.517 121.3634 119.3989 119.1853 121.4158 119.9952 120.982 119.0228 120.9105 119.0394 120.05 120.6886 119.2407 120.0708 124.4196 115.4596 120.1208 119.3194 120.3577 120.3229 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D53 D54 D55 D56 D57 D58 D59 4 6 2 2 6 6 2 2 4 4 1 1 14 14 4 4 1 1 3 3 4 4 8 8 4 4 7 7 1 1 10 10 1 1 9 9 5 5 17 17 6 6 18 18 6 6 19 19 8 8 20 20 9 9 21 21 10 10 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 4 4 4 4 6 6 6 6 7 7 4 4 14 14 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 7 3 5 3 5 9 10 9 10 5 16 1 5 11 23 7 8 7 8 2 16 2 16 11 17 11 17 12 18 12 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 3 23 3 23 13 24 13 24 12 24 12 0.0821 180.0832 179.8573 -0.0304 -0.144 -180.0317 179.3573 -0.6149 -0.6413 179.3864 -0.1026 179.9405 -179.8512 0.0164 -0.0291 179.975 -0.03 179.9003 -179.921 0.0094 0.0842 -179.9646 -179.8254 0.1259 -0.0228 179.9872 179.8783 -0.1116 -179.9307 0.1401 0.041 -179.8882 179.9371 -0.017 -0.0351 -179.9892 0.0116 -180.0045 180.0016 -0.0145 -0.013 180.0181 179.9148 -0.0541 0.0009 180.0244 179.9539 -0.0225 0.0161 180.0118 -179.9682 0.0276 -0.0205 180.0111 179.9481 -0.0202 0.0267 -180.005 -179.9971 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14849999999996 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.377650 0.000000 2.521857 3.624446 0.000000 1.413365 2.283495 1.373479 0.000000 2.285347 2.285310 2.489336 1.443704 0.000000 1.442181 2.449137 3.209685 2.584226 3.704692 0.000000 2.214447 1.345945 3.619592 2.290428 1.441544 3.578334 0.000000 3.605558 3.676472 2.883217 2.445639 1.404055 4.968164 2.643532 0.000000 2.465960 3.714549 3.072634 3.061606 4.432669 1.404659 4.670337 5.486984 0.000000 2.459558 2.843715 4.582133 3.806829 4.688403 1.408669 4.166384 6.044042 2.445149 0.000000 4.123462 4.593740 2.450575 2.734300 2.386814 5.287465 3.806795 1.384405 5.459288 6.535811 0.000000 3.737450 4.856814 4.386667 4.453002 5.812011 2.414855 5.941050 6.881701 1.397086 2.802867 6.812550 0.000000 3.732898 4.234210 5.538687 4.988994 6.006361 2.417903 5.556581 7.328035 2.806354 1.394830 7.692801 2.419956 0.000000 3.662228 4.531425 1.343481 2.293703 2.755363 4.526854 4.147088 2.436933 4.393609 5.879000 1.426577 5.672797 6.875846 0.000000 4.235024 5.071110 5.465109 5.255106 6.483690 2.792871 6.316113 7.693648 2.428660 2.426344 7.817558 1.397651 1.399356 6.794710 0.000000 3.244640 2.133070 4.636405 3.343330 2.262933 4.540154 1.079330 3.113993 5.701694 4.936146 4.435785 6.933575 6.324313 5.015653 7.204146 0.000000 4.454363 4.241993 3.972474 3.443508 2.169054 5.869360 3.001940 1.089258 6.499684 6.836424 2.167097 7.893803 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5.240596 3.427224 4.840307 6.621471 2.191039 5.984539 7.484472 1.098581 7.217496 6.113759 4.345436 3.878829 7.158154 2.498439 6.078010 8.539913 0.000000 5.323142 6.133757 6.458315 6.324174 7.569122 3.880991 7.394017 8.766893 3.413143 3.410549 8.845989 2.159708 2.160445 7.771102 1.088120 8.265258 9.719797 4.309122 4.312448 9.855158 2.488986 2.488588 8.118510 0.000000 1.5443200 0.3994303 0.3187516 -9.94964 -9.93809 -9.93524 -9.93000 -9.92227 -9.90417 -9.90354 -9.90332 -9.90111 -9.90106 -0.98503 -0.88205 -0.80931 -0.76737 -0.74461 -0.71849 -0.68049 -0.67252 -0.60838 -0.58924 -0.57930 -0.54625 -0.52720 -0.50008 -0.46972 -0.45535 -0.44913 -0.42615 -0.42262 -0.40584 -0.39222 -0.38796 -0.37754 -0.36649 -0.35877 -0.35443 -0.32839 -0.31857 -0.30479 -0.29494 -0.25301 -0.24728 -0.23841 -0.22867 -0.22020 -0.20095 -0.08685 -0.05700 -0.03556 -0.02114 0.00262 0.08514 0.09024 0.09097 0.11022 0.11294 0.11538 0.12761 0.13421 0.13728 0.14140 0.15856 0.16312 0.16977 0.18037 0.19081 0.20607 0.22035 0.23149 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0.40982 -0.52401 0.12554 0.12259 -0.11947 -0.20736 -0.54152 -0.23567 -0.51877 0.18712 -0.13008 0.92586 -0.06292 1.26953 1.25550 0.01727 -0.70339 0.94440 0.80464 2.42972 1.61097 -0.71384 -0.34196 0.09122 0.03537 0.70841 -0.01722 0.20325 -0.34205 0.54135 -0.28863 -0.00515 -0.56596 0.40687 0.00753 1.04045 0.44155 -0.21816 0.04530 -0.86992 -0.12782 -0.04768 -1.25376 -0.82201 2.71332 1.24732 -0.11362 -0.69588 2.25473 0.87179 -1.43638 0.72083 -0.95599 -1.81768 0.81110 -0.06136 0.02039 0.00138 -0.13861 0.00637 -0.07803 -0.05423 0.00792 0.00683 -0.00246 -0.00719 -0.04814 -0.04136 -0.01345 0.02570 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.15924 0.83091 0.83110 0.75206 0.99393 0.92327 1.14118 0.14540 0.06645 0.40754 1.15996 0.83012 0.90567 0.80095 1.06489 0.90187 0.88235 0.09518 0.06792 0.28821 1.15971 0.83035 0.88448 0.74376 1.08121 1.00616 0.85117 0.12573 0.04062 0.29147 1.17429 0.81405 0.76132 0.33743 0.84884 0.89095 0.84018 0.05507 0.07143 0.20430 1.17429 0.81398 0.75461 0.42380 0.92717 0.90396 0.80920 -0.14437 -0.12072 0.23896 1.17436 0.81407 0.76744 0.29110 0.80118 0.94891 0.83569 -0.09007 -0.15550 0.18321 1.17430 0.81417 0.76010 0.54672 0.85333 0.95604 0.81427 0.13576 0.14297 0.23732 1.17438 0.81405 0.75774 0.51951 0.93876 0.94326 0.73987 0.09745 0.07347 0.22015 1.17432 0.81406 0.75249 0.54273 0.95388 0.91500 0.77239 0.07648 0.12073 0.23055 1.17433 0.81407 0.75166 0.54150 0.91562 0.94489 0.77555 0.05550 0.19861 0.22994 1.17436 0.81417 0.75519 0.50207 0.93771 0.92010 0.77391 0.12044 -0.06937 0.25081 1.17438 0.81410 0.75526 0.52364 0.92024 0.93712 0.76472 -0.03200 0.13617 0.23633 1.17438 0.81412 0.75582 0.51445 0.93147 0.92483 0.76551 0.05708 0.02840 0.23675 1.17442 0.81416 0.76991 0.49389 0.86945 0.96247 0.75190 0.13432 0.15196 0.21997 1.17438 0.81415 0.75577 0.51867 0.94222 0.91231 0.76864 0.13916 -0.00576 0.22968 0.51519 0.21151 0.51630 0.22842 0.50710 0.19031 0.51109 0.20758 0.51612 0.24945 0.51836 0.25110 0.51840 0.24946 0.51509 0.24332 0.51924 0.24826 2.1211 0.2484 0.0280 2.1358 -64.8895 -81.0779 -91.5320 -1.5358 -0.5350 -1.9950 14.2770 -1.9114 -12.3656 -1.5358 -0.5350 -1.9950 21.3938 1.5119 -1.9715 11.4816 -0.2808 3.7211 2.5679 -3.4303 -1.3148 5.5920 -2980.8049 -884.2066 -113.3785 -3.6011 -9.5809 -27.7014 12.5226 7.5873 27.1598 -621.5902 -669.4856 -190.9053 -8.9273 3.7726 -3.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.409837 0.000000 2.481280 3.631862 0.000000 1.399796 2.308099 1.362397 0.000000 2.278559 2.305082 2.494460 1.442405 0.000000 1.435272 2.448842 3.172757 2.577158 3.694834 0.000000 2.213753 1.352656 3.608385 2.283615 1.436105 3.564233 0.000000 3.605435 3.708813 2.901139 2.449361 1.416544 4.966514 2.655102 0.000000 2.477494 3.751199 3.036058 3.073070 4.448779 1.418140 4.688081 5.503393 0.000000 2.457403 2.800098 4.568997 3.808642 4.674965 1.417856 4.132166 6.046758 2.462982 0.000000 4.118492 4.635729 2.465677 2.738411 2.412870 5.280736 3.830312 1.408161 5.454595 6.547016 0.000000 3.758516 4.887842 4.380470 4.481342 5.839759 2.439279 5.962072 6.914513 1.411127 2.825828 6.829389 0.000000 3.745780 4.209199 5.544331 5.009692 6.011780 2.440801 5.539221 7.349724 2.830693 1.409135 7.721500 2.440373 0.000000 3.642838 4.560356 1.360319 2.293512 2.772099 4.509096 4.154753 2.454938 4.370657 5.885576 1.426606 5.676856 6.900519 0.000000 4.262377 5.083271 5.478977 5.291866 6.511878 2.827211 6.327969 7.733638 2.456886 2.453930 7.853820 1.412974 1.414673 6.823536 0.000000 3.242777 2.109154 4.649840 3.353565 2.287797 4.515072 1.088833 3.167704 5.717747 4.870094 4.504403 6.945259 6.271875 5.058903 7.192221 0.000000 4.474472 4.293316 3.995806 3.459396 2.196038 5.884637 3.039869 1.094726 6.532058 6.853751 2.186188 7.940724 8.204106 3.456297 8.690904 3.181191 0.000000 2.700223 4.101450 2.265612 2.755500 4.197838 2.175034 4.768767 5.024959 1.092348 3.447172 4.730588 2.188385 3.922940 3.507144 3.452660 5.849378 6.102659 0.000000 2.661819 2.410933 5.061787 4.057687 4.604471 2.170883 3.749118 6.019529 3.444558 1.091984 6.737949 3.917657 2.186830 6.293476 3.450752 4.284131 6.689403 4.336681 0.000000 5.212322 5.690218 3.428252 3.830204 3.420070 6.359363 4.793628 2.182929 6.458553 7.638222 1.093832 7.807654 8.799071 2.178490 8.884006 5.348284 2.538666 5.663221 7.828195 0.000000 4.639895 5.863549 4.772718 5.147303 6.564401 3.429168 6.852696 7.509591 2.166282 3.921482 7.233372 1.095667 3.436010 5.959768 2.178869 7.873501 8.573473 2.511630 5.013271 8.134959 0.000000 4.621632 4.836216 6.584048 5.951969 6.835499 3.431134 6.188802 8.212890 3.926246 2.166597 8.685630 3.435782 1.095563 7.932668 2.180536 6.793056 9.004444 5.018464 2.513601 9.772367 4.345650 0.000000 4.544114 5.577862 2.081451 3.275283 3.867743 5.208244 5.243688 3.447008 4.792987 6.620140 2.191929 5.966224 7.500292 1.095686 7.231414 6.154563 4.364526 3.788817 7.143200 2.507145 6.052098 8.568386 0.000000 5.357619 6.150075 6.484110 6.369850 7.605205 3.922463 7.411545 8.815828 3.448342 3.445653 8.892118 2.181819 2.182980 7.811272 1.095252 8.256326 9.781261 4.359039 4.358004 9.905981 2.515174 2.516591 8.144755 0.000000 1.5334184 0.3989584 0.3165936 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= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5437 LenP2D= 18808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.16D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.872359102294 -625.858361933990 0.013997168304 -626.026977795505 -0.168615861515 -626.044409792681 -0.017431997176 -626.074818589901 -0.030408797220 -626.077736529567 -0.002917939666 -626.077948205358 -0.000211675791 -626.077961732936 -0.000013527578 -626.077963838886 -0.000002105950 -626.077955975274 0.000007863612 -626.077956063471 -0.000000088197 -626.077956132509 -0.000000069038 -626.077956190625 -0.000000058116 -626.077956201035 -0.000000010410 -626.077956201368 -0.000000000333 -626.077956201399 -0.000000000031 -626.077956201413 -0.000000000014 -626.077956201 17 6.233615319707e+02 -3.213954991216e+03 1.085326736016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.34520350e-01 9.77458198e-02 1.10032850e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008052754 0.019965106 -0.000454937 -0.010688582 -0.023704620 0.000715000 -0.018392206 -0.011799881 -0.000803667 0.004566252 0.004945918 -0.000246732 -0.015410708 -0.005073862 -0.000153479 0.013130783 -0.007540315 0.000546316 0.004715907 0.017558256 0.000355609 0.004441204 -0.013480941 -0.000108268 0.008944449 0.009210338 -0.002912739 0.006214395 -0.009962131 0.001350920 0.002941746 0.016085854 0.000106900 -0.002451699 0.008167811 -0.001444795 -0.006944730 -0.005551785 0.001527387 0.009806946 0.006495499 0.000360494 -0.011232664 0.003416645 0.000162264 -0.002008763 -0.007935795 -0.000071469 0.003994324 -0.001561899 0.000049507 0.001775649 -0.002872199 0.001434754 0.002866056 0.000296923 -0.000392573 0.003927749 0.002544666 -0.000005899 -0.000596333 0.003500148 -0.000867814 -0.002537270 -0.002703218 0.000808572 -0.000241740 -0.001499723 0.000002732 -0.004873516 0.001499205 0.000041918 0.023704620 0.007347626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.081886425351 -626.082190670895 -0.000304245544 -626.082190596658 0.000000074237 -626.082191516321 -0.000000919663 -626.082207414632 -0.000015898311 -626.082207396944 0.000000017688 -626.082207584393 -0.000000187449 -626.082207644521 -0.000000060128 -626.082207666487 -0.000000021966 -626.082207666916 -0.000000000429 -626.082207666996 -0.000000000080 -626.082207666983 0.000000000013 -626.082207667 12 6.230432160019e+02 -3.208005605598e+03 1.082558202969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.088571 -14.042850 -14.018087 -9.983525 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1.163679 1.897769 1.431150 1.686602 1.576727 1.374798 1.590217 1.852109 2.214690 1.892050 1.372971 1.238098 1.816720 1.473703 1.424284 1.391671 1.153232 1.385416 1.642725 1.453954 1.508310 1.427599 1.609279 1.343681 1.260640 1.365051 1.220001 1.283245 1.501282 1.876284 1.284106 1.361764 1.532578 1.416105 1.342691 1.736490 1.311123 1.916202 1.348599 2.081114 1.606100 1.380288 1.782255 2.078954 1.400684 1.663358 1.522275 1.522460 1.821540 1.502048 1.982527 2.151615 2.058081 1.511805 2.182866 2.482282 2.294745 1.506406 2.868865 2.005010 1.540739 2.362790 2.483062 2.561317 2.686038 2.029088 2.316121 2.143584 3.276842 1.695613 2.551732 2.074125 2.141931 2.102922 2.511963 2.335166 2.695967 2.412682 2.352648 2.731542 2.792560 2.704818 2.903091 2.847999 2.890543 2.886680 2.965606 2.821516 2.817692 2.722919 2.901535 2.982870 2.921620 2.665650 2.574977 2.804156 2.644320 2.717760 2.823634 3.017766 3.112813 3.510643 3.583281 3.586226 3.662101 57.410273 57.409888 57.409119 57.404772 57.405932 57.403100 57.406593 57.392533 57.393243 57.396504 57.385457 57.381958 80.085421 80.055190 80.069107 6.230432160019D+02 PT884.200S 2018-03-25T18:25:54.000+02:00 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 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.251076 0.002865 -0.014658 0.002147 0.219137 0.429612 -0.434970 -0.278647 -0.352629 -0.401668 -0.179371 -0.229983 -0.202814 -0.342449 -0.249221 0.273299 0.255283 0.302588 0.281335 0.234440 0.230544 0.232139 0.241589 0.232505 0.00000 -9.95264 -9.94162 -9.94155 -9.93457 -9.92706 -9.90583 -9.90511 -9.90315 -9.90293 -9.90050 -0.97878 -0.88156 -0.80716 -0.76235 -0.74315 -0.71939 -0.67434 -0.66860 -0.60989 -0.58904 -0.57759 -0.54319 -0.52537 -0.49656 -0.47002 -0.45209 -0.44819 -0.42504 -0.42106 -0.40422 -0.39181 -0.38375 -0.37577 -0.36648 -0.35903 -0.35262 -0.32407 -0.31862 -0.30270 -0.29503 -0.25381 -0.25267 -0.24010 -0.22459 -0.22416 -0.19859 -0.09288 -0.05852 -0.03680 -0.02218 0.00070 0.08013 0.08626 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08857 -14.04285 -14.01809 -9.98353 -9.95434 -9.95264 -9.94162 -9.94155 -9.93457 -9.92706 -9.90583 -9.90511 -9.90315 -9.90293 -9.90050 -0.97878 -0.88156 -0.80716 -0.76235 -0.74315 -0.71939 -0.67434 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S 1.15924 0.83091 0.83075 0.75625 0.99588 0.92172 1.13764 0.13617 0.08259 0.40498 1.16008 0.83000 0.91383 0.81739 1.05864 0.87433 0.88244 0.09732 0.07254 0.29256 1.15972 0.83033 0.88486 0.75333 1.07614 1.00344 0.85490 0.14040 0.03909 0.29087 1.17427 0.81404 0.76377 0.31544 0.85454 0.89616 0.83991 0.05698 0.05640 0.19909 1.17429 0.81399 0.75445 0.42336 0.92426 0.90039 0.81415 -0.14367 -0.12296 0.23537 1.17438 0.81408 0.76629 0.30804 0.80181 0.95072 0.82567 -0.08852 -0.16257 0.20759 1.17432 0.81415 0.76112 0.55498 0.85286 0.95601 0.80737 0.12561 0.14644 0.23547 1.17442 0.81408 0.75735 0.53914 0.93331 0.93208 0.73406 0.09719 0.07665 0.22203 1.17435 0.81407 0.75202 0.55538 0.95180 0.91472 0.76176 0.07174 0.11787 0.23797 1.17435 0.81407 0.75129 0.55218 0.90982 0.94861 0.76662 0.04596 0.19834 0.23582 1.17438 0.81419 0.75470 0.51134 0.93415 0.91034 0.77297 0.11657 -0.06426 0.25281 1.17441 0.81412 0.75481 0.53588 0.91350 0.93850 0.75265 -0.02972 0.12503 0.24745 1.17442 0.81414 0.75516 0.52789 0.92578 0.92528 0.75329 0.05924 0.02042 0.24756 1.17444 0.81416 0.77061 0.49432 0.86502 0.96056 0.74938 0.13381 0.15258 0.22208 1.17441 0.81417 0.75513 0.53106 0.93623 0.90994 0.75922 0.13436 -0.01356 0.24698 0.51143 0.21745 0.51355 0.23230 0.50650 0.18137 0.51065 0.20471 0.51293 0.25521 0.51585 0.25864 0.51591 0.25670 0.51588 0.23970 0.51587 0.25603 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 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.256120 0.000868 -0.033070 0.029395 0.226363 0.402506 -0.428334 -0.280308 -0.351688 -0.397054 -0.177205 -0.226635 -0.203154 -0.336950 -0.247935 0.271120 0.254157 0.312128 0.284643 0.231857 0.225510 0.227386 0.244415 0.228102 0.00000 9.69901810e-01 7.64071165e-02 -1.22990300e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4652 0.1942 -0.0313 2.4731 -65.1287 -80.3203 -92.3099 -1.2673 0.0094 -0.9146 14.1242 -1.0673 -13.0569 -1.2673 0.0094 -0.9146 24.6402 0.7129 -4.0497 11.3013 -0.1410 -1.4173 4.4323 -3.6869 -2.1379 -0.9708 -2986.8160 -887.5170 -106.8182 2.3678 6.4662 -26.0074 24.9301 12.5063 39.2717 -625.0541 -678.2988 -195.1367 -4.1424 4.2640 -3.2013 0 -626.0822077 6.656E-9 2.412E-4 10.501022,-0.7935384,-9.7074836,-0.9422171,0.0069841,-0.6800152 C01 [X(C12H9N3)] 0.9699018 0.0764071 -0.012299 @ 0.000292354 -0.001211659 0.000065817 -0.000056558 0.000886204 0.000119201 0.000268806 0.000066764 0.000015902 0.000155717 0.000110938 -0.000067729 -0.000256295 0.000294992 0.000019537 -0.000101799 0.000150493 -0.000075678 -0.000648631 -0.000243066 -0.000139445 0.000181628 0.000093068 0.000038234 0.000348730 -0.000155212 0.000001227 0.000348758 -0.000037841 0.000023205 0.000324580 -0.000086989 0.000006969 -0.000017184 0.000236527 -0.000025979 -0.000172699 -0.000116527 0.000038833 -0.000624631 0.000012487 0.000013450 -0.000129280 -0.000017251 -0.000010752 0.000197798 0.000033928 -0.000033667 0.000023978 -0.000111281 0.000001523 -0.000069292 0.000042932 0.000015430 -0.000015464 -0.000035792 -0.000002606 0.000009378 0.000077618 -0.000026306 -0.000005575 0.000038186 0.000016222 -0.000040316 -0.000041854 -0.000016583 0.000060819 0.000008079 0.000006048 -0.000074823 0.000005255 0.000017144 186.14849999999996 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278156 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1396.inp" -scrdir="/scratch/" chk=000278156-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 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 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| 0.001243 0.000245 0.034587 0.011387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.964153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.3219766184 168 396 168 51 51 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 24 24 24 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 0 186.14849999999996 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.409836 0.000000 2.481280 3.631861 0.000000 1.399796 2.308099 1.362397 0.000000 2.278558 2.305081 2.494460 1.442404 0.000000 1.435273 2.448842 3.172757 2.577158 3.694833 0.000000 2.213753 1.352655 3.608385 2.283616 1.436105 3.564233 0.000000 3.605434 3.708813 2.901140 2.449362 1.416544 4.966515 2.655103 0.000000 2.477495 3.751200 3.036058 3.073070 4.448778 1.418140 4.688081 5.503393 0.000000 2.457404 2.800099 4.568996 3.808642 4.674965 1.417856 4.132166 6.046759 2.462983 0.000000 4.118492 4.635729 2.465678 2.738411 2.412870 5.280736 3.830313 1.408161 5.454595 6.547017 0.000000 3.758516 4.887843 4.380470 4.481342 5.839759 2.439279 5.962072 6.914514 1.411127 2.825828 6.829389 0.000000 3.745780 4.209199 5.544330 5.009692 6.011780 2.440801 5.539221 7.349724 2.830693 1.409134 7.721499 2.440373 0.000000 3.642837 4.560356 1.360320 2.293512 2.772098 4.509095 4.154753 2.454938 4.370657 5.885577 1.426606 5.676857 6.900519 0.000000 4.262378 5.083271 5.478977 5.291866 6.511878 2.827211 6.327969 7.733639 2.456886 2.453930 7.853820 1.412973 1.414673 6.823536 0.000000 3.242777 2.109154 4.649840 3.353565 2.287797 4.515072 1.088833 3.167704 5.717747 4.870095 4.504403 6.945260 6.271875 5.058902 7.192221 0.000000 4.474472 4.293315 3.995806 3.459396 2.196038 5.884637 3.039869 1.094726 6.532058 6.853751 2.186188 7.940724 8.204105 3.456297 8.690904 3.181190 0.000000 2.700223 4.101449 2.265611 2.755499 4.197838 2.175033 4.768766 5.024959 1.092347 3.447172 4.730588 2.188386 3.922939 3.507144 3.452660 5.849378 6.102659 0.000000 2.661819 2.410933 5.061786 4.057686 4.604470 2.170883 3.749118 6.019529 3.444558 1.091984 6.737949 3.917657 2.186830 6.293476 3.450752 4.284131 6.689402 4.336681 0.000000 5.212322 5.690218 3.428252 3.830205 3.420070 6.359363 4.793628 2.182929 6.458553 7.638222 1.093833 7.807655 8.799071 2.178490 8.884006 5.348284 2.538666 5.663222 7.828195 0.000000 4.639896 5.863549 4.772718 5.147303 6.564401 3.429168 6.852696 7.509591 2.166282 3.921482 7.233372 1.095667 3.436010 5.959769 2.178869 7.873501 8.573473 2.511630 5.013271 8.134960 0.000000 4.621632 4.836216 6.584048 5.951969 6.835499 3.431135 6.188802 8.212891 3.926247 2.166597 8.685630 3.435782 1.095564 7.932668 2.180536 6.793057 9.004444 5.018464 2.513602 9.772367 4.345650 0.000000 4.544114 5.577862 2.081451 3.275283 3.867742 5.208244 5.243689 3.447008 4.792987 6.620140 2.191929 5.966225 7.500292 1.095687 7.231414 6.154563 4.364526 3.788817 7.143199 2.507145 6.052098 8.568386 0.000000 5.357619 6.150075 6.484109 6.369850 7.605204 3.922462 7.411544 8.815828 3.448342 3.445653 8.892118 2.181819 2.182980 7.811272 1.095251 8.256327 9.781261 4.359039 4.358005 9.905981 2.515174 2.516591 8.144755 0.000000 C12H9N3 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 0 186.14849999999996 AuxInfo=1/0/N:15,12,13,11,8,9,10,14,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;s1s3;s4;s1;s2s5;s5;s6;s6;s8;s9;s10;s3s11;s12s13;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5334184 0.3989584 0.3165936 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= 5886 NPrTT= 30723 LenC2= 5437 LenP2D= 18808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.16D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.890497571932 -625.879396243682 0.011101328250 -626.032340452834 -0.152944209152 -626.044947371435 -0.012606918601 -626.078961471475 -0.034014100039 -626.081928140188 -0.002966668714 -626.082177626137 -0.000249485948 -626.082192538738 -0.000014912601 -626.082195123413 -0.000002584675 -626.082213568191 -0.000018444778 -626.082213579691 -0.000000011500 -626.082213707694 -0.000000128003 -626.082213770656 -0.000000062962 -626.082213782619 -0.000000011963 -626.082213783180 -0.000000000562 -626.082213783213 -0.000000000033 -626.082213783229 -0.000000000016 -626.082213783 17 6.230431451703e+02 -3.208005410799e+03 1.082558075227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190899. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.96D-15 1.33D-09 XBig12= 6.05D+02 1.47D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.96D-15 1.33D-09 XBig12= 1.56D+02 2.55D+00. 72 vectors produced by pass 2 Test12= 7.96D-15 1.33D-09 XBig12= 8.83D-01 8.66D-02. 72 vectors produced by pass 3 Test12= 7.96D-15 1.33D-09 XBig12= 4.26D-04 1.57D-03. 62 vectors produced by pass 4 Test12= 7.96D-15 1.33D-09 XBig12= 1.08D-07 3.55D-05. 15 vectors produced by pass 5 Test12= 7.96D-15 1.33D-09 XBig12= 8.27D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.33D-09 XBig12= 1.19D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.889 -3.151 160.559 -0.061 0.086 56.176 452.434 -12.460 373.379 -0.216 0.240 83.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.500S 2018-03-25T18:30:39.000+02:00 -14.08857 -14.04285 -14.01808 -9.98353 -9.95434 -9.95263 -9.94162 -9.94155 -9.93457 -9.92706 -9.90584 -9.90511 -9.90315 -9.90293 -9.90050 -0.97878 -0.88156 -0.80716 -0.76235 -0.74315 -0.71939 -0.67434 -0.66860 -0.60989 -0.58904 -0.57759 -0.54319 -0.52537 -0.49656 -0.47002 -0.45209 -0.44819 -0.42504 -0.42107 -0.40422 -0.39181 -0.38375 -0.37577 -0.36648 -0.35903 -0.35262 -0.32407 -0.31863 -0.30270 -0.29503 -0.25381 -0.25267 -0.24011 -0.22459 -0.22416 -0.19859 -0.09288 -0.05852 -0.03680 -0.02218 0.00069 0.08013 0.08626 0.08819 0.11008 0.11048 0.11302 0.12023 0.12871 0.13606 0.14087 0.15751 0.16311 0.16591 0.17851 0.18944 0.20548 0.22039 0.23209 0.23580 0.24276 0.24381 0.26648 0.27683 0.27698 0.27818 0.29024 0.29117 0.29554 0.30991 0.33137 0.33474 0.33837 0.34269 0.34821 0.35564 0.36474 0.36714 0.37321 0.37933 0.38545 0.38969 0.39771 0.39923 0.40481 0.41278 0.41789 0.43296 0.44201 0.44521 0.47230 0.47776 0.48247 0.48913 0.52015 0.55710 0.56574 0.58147 0.58340 0.59398 0.62185 0.62509 0.64102 0.64415 0.65118 0.65859 0.67899 0.68022 0.69639 0.73051 0.75459 0.81061 0.86416 0.87658 0.89534 0.90671 0.92713 0.94836 0.96225 0.97998 0.99697 1.01656 1.03723 1.06869 1.08444 1.10182 1.12541 1.14883 1.18173 1.21062 1.23813 1.31196 1.35340 1.40653 1.42107 1.47085 1.49961 1.53186 22.27173 22.34370 22.46349 22.55170 22.56201 22.56817 22.58972 22.63676 22.64438 22.68549 22.72318 22.77651 31.45489 31.49902 31.53987 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 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.256113 0.000884 -0.033073 0.029344 0.226440 0.402491 -0.428333 -0.280371 -0.351685 -0.397077 -0.177167 -0.226664 -0.203147 -0.336995 -0.247922 0.271108 0.254178 0.312144 0.284670 0.231845 0.225530 0.227384 0.244433 0.228096 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 15 N N N C C C C C C C C C C C C -0.256113 0.000884 -0.033073 0.029344 0.226440 0.402491 -0.157225 -0.026193 -0.039541 -0.112407 0.054678 -0.001135 0.024237 -0.092562 -0.019825 0.00000 9.70806049e-01 -6.58102816e-02 2.57433869e-04 2.37888742e+02 -3.15141307e+00 1.60559219e+02 -6.13611720e-02 8.60141545e-02 5.61758484e+01 -7.3953 -2.0346 -0.0006 -0.0005 -0.0003 12.6235 45.1009 78.9864 137.3703 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 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|A|A|A|A|A|A|A|A|A 45.0217 78.9858 137.3660 193.4261 223.4271 294.8689 311.2211 347.4739 410.7232 434.2063 494.0957 508.5350 575.9694 585.8030 615.4805 620.5763 634.6915 702.9385 703.4436 747.2165 770.4625 779.7751 793.4428 840.9010 860.7878 896.4660 935.6696 941.0375 967.7925 978.6538 987.4591 993.0004 1005.9112 1017.1225 1029.1575 1044.4168 1094.7608 1111.5058 1170.5793 1174.7259 1192.2072 1208.8507 1264.0433 1302.0417 1327.3449 1345.9655 1378.5391 1385.9613 1395.8382 1413.4574 1449.4484 1464.1830 1492.1099 1545.6473 1596.3343 1603.0387 1615.1405 3129.8958 3137.2140 3141.4126 3149.9846 3161.0950 3175.2652 3176.3509 3188.6060 3218.0363 4.1769 5.1311 5.1724 4.6329 5.5839 5.6218 4.6436 6.3202 2.9909 4.2030 5.2445 3.2624 7.7256 3.3293 6.4758 7.3798 6.1073 2.1357 6.2015 8.1865 1.6594 3.0535 1.2344 1.7097 1.2482 5.7252 1.4090 1.4034 6.4826 1.3656 6.2214 1.3444 1.2994 3.6398 2.1348 2.7025 1.6001 1.7088 1.2224 1.4704 1.2250 1.5365 2.9074 2.3275 1.3500 3.0641 4.1192 7.8369 6.1470 3.0436 2.4446 2.8322 2.6485 6.4498 6.8469 7.1572 6.0734 1.0853 1.0889 1.0907 1.0914 1.0965 1.0970 1.0991 1.0953 1.0976 0.0050 0.0189 0.0575 0.1021 0.1642 0.2880 0.2650 0.4496 0.2973 0.4669 0.7544 0.4971 1.5100 0.6732 1.4454 1.6745 1.4495 0.6218 1.8080 2.6930 0.5804 1.0939 0.4579 0.7123 0.5449 2.7109 0.7268 0.7322 3.5773 0.7706 3.5742 0.7810 0.7746 2.2186 1.3322 1.7369 1.1299 1.2439 0.9869 1.1955 1.0258 1.3229 2.7370 2.3249 1.4014 3.2706 4.6121 8.8694 7.0564 3.5827 3.0260 3.5774 3.4741 9.0786 10.2799 10.8363 9.3347 6.2640 6.3146 6.3419 6.3806 6.4558 6.5166 6.5336 6.5611 6.6969 0.2714 4.0668 2.2752 0.2899 0.4639 0.5206 1.0351 4.7917 0.0056 0.2238 1.7640 4.6740 1.1555 2.1921 0.6156 7.2854 15.3046 37.8447 9.7556 14.2078 44.6586 52.8664 19.9589 45.8481 0.1048 23.0759 0.0001 10.8961 28.1232 0.9138 0.9264 0.2683 2.8595 1.8831 10.8466 8.7628 15.7662 3.8275 3.9704 6.4942 8.3906 9.9553 5.1098 0.4725 5.6721 46.9680 31.4540 0.0213 113.4991 38.4577 13.3643 5.6980 170.0056 11.8739 3.6869 40.2488 43.1065 0.0109 9.8417 24.7919 9.8855 22.4264 32.9131 15.4272 4.3970 2.0974 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.25 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 0.40 0.00 0.00 -0.35 0.00 0.00 -0.19 0.00 0.00 0.35 0.00 0.00 -0.45 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 0.25 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.26 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 -0.45 0.00 0.00 0.07 0.00 0.00 0.21 0.00 0.00 -0.30 0.00 0.00 -0.26 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 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