Gaussian 09 GINC-KIMIK2023 CBGUSER 000078566 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26487.inp" -scrdir="/scratch/" chk=000078566.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078566 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 6 10 6 7 8 6 9 10 7 23 24 11 12 16 17 13 18 19 11 20 14 21 15 22 25 26 27 28 1.2358 1.2293 1.4096 1.3995 1.4651 1.4137 1.4594 1.3929 1.3782 1.0094 1.013 1.3437 1.4925 1.0968 1.0947 1.4926 1.0958 1.0959 1.4738 1.0865 1.3379 1.0872 1.3379 1.0872 1.0844 1.0843 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 6 6 7 6 6 9 7 7 23 1 1 3 3 3 5 3 3 3 12 12 16 4 4 4 13 13 18 2 2 4 7 7 10 8 8 14 9 9 15 12 12 25 13 13 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 10 10 23 24 24 3 4 4 5 11 11 12 16 17 16 17 17 13 18 19 18 19 19 4 11 11 10 20 20 14 21 21 15 22 22 25 26 26 27 28 28 123.3779 118.3092 118.313 116.7664 124.9486 118.2823 121.1644 119.5967 118.9536 122.901 121.8621 115.2367 122.6408 119.07 118.2892 109.0641 108.9451 111.6192 107.7996 113.9929 105.1915 109.0671 109.6417 110.0986 108.9322 111.8095 107.2541 126.1019 119.0423 114.8557 122.507 121.316 116.177 123.8653 117.8092 118.3191 123.8661 117.7868 118.3368 120.4198 121.5661 118.0141 120.4243 121.561 118.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 23 23 24 24 3 3 5 5 3 3 16 16 17 17 4 4 18 18 19 19 2 2 4 4 8 8 21 21 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 1 4 1 4 5 11 5 11 12 16 17 12 16 17 1 3 1 3 13 18 19 13 18 19 2 11 2 11 3 11 3 11 10 20 10 20 14 21 14 21 14 21 15 22 15 22 15 22 7 20 7 20 25 26 25 26 27 28 27 28 -179.7684 0.1192 0.2347 -179.8777 -179.8597 0.2024 0.1371 -179.8007 -90.0002 27.4239 143.1492 90.0028 -152.5732 -36.8479 -0.1515 179.9596 179.244 -0.6449 89.4329 -151.3676 -33.5955 -90.0044 29.195 146.9671 -179.1104 0.7767 0.2767 -179.8361 -5.7855 174.1529 -179.5851 0.3532 -0.0485 179.911 -179.9891 -0.0296 -121.427 59.5115 120.4269 -58.6346 4.0582 -175.0033 -121.4235 59.7645 118.9367 -59.8752 0.577 -178.235 179.486 -0.4754 -0.4096 179.6289 -179.5552 0.3735 -0.4982 179.4305 -179.4318 0.6562 -0.626 179.462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6302 LenP2D= 21256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.63D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00789 0.00880 0.00912 0.01303 0.01326 0.01399 0.01552 0.01596 0.01731 0.01750 0.01882 0.01929 0.02069 0.02319 0.02371 0.02906 0.02913 0.02917 0.03017 0.04366 0.05315 0.05427 0.06313 0.06646 0.09875 0.10087 0.13178 0.13331 0.15314 0.15669 0.15985 0.15999 0.16000 0.16001 0.16005 0.16026 0.16115 0.21487 0.21972 0.22027 0.22463 0.23531 0.24369 0.24827 0.24963 0.25024 0.25647 0.26028 0.32673 0.33235 0.34047 0.34096 0.34192 0.34252 0.34400 0.35132 0.35179 0.35284 0.35450 0.35459 0.35471 0.35564 0.35892 0.36645 0.37450 0.40882 0.42730 0.43201 0.45513 0.46288 0.49812 0.52062 0.55689 0.57710 0.60518 0.83625 0.89778 RFO step: Lambda=-2.66406559D-06. 1 2 3 0.00228301 0.00000378 0.00000000 0.00000296 0.00000122 0.00000122 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 R27 R28 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 A42 A43 A44 A45 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 2.39330 2.39880 2.70788 2.65274 2.80934 2.63606 2.82230 2.74329 2.61630 1.92826 1.92157 2.62687 2.86750 2.09031 2.09025 2.86721 2.08621 2.08030 2.72027 2.06130 2.56607 2.07720 2.56110 2.07649 2.06882 2.07555 2.07126 2.07255 2.12600 2.02970 2.12420 2.05180 2.18412 2.04704 2.11247 2.05661 2.06319 2.10263 2.15596 2.02448 2.04034 2.10150 2.14109 1.98579 1.82422 1.91228 1.90500 1.93869 1.89254 1.94941 1.85140 1.88052 1.91853 1.93611 1.92585 2.08102 2.19875 2.00325 2.12678 2.10881 2.04708 2.16641 2.01629 2.09952 2.16316 2.01426 2.10561 2.11965 2.12468 2.03826 2.12083 2.12001 2.04233 3.13479 0.00834 0.07874 -3.04771 -3.13720 -0.01928 -0.08577 3.03215 -2.01995 0.05649 2.08146 1.20709 -2.99966 -0.97469 0.05043 -3.10682 -3.11419 0.01175 1.62249 -2.57054 -0.50807 -1.49792 0.59224 2.65471 3.14032 -0.01965 -0.02424 3.09898 -0.38238 2.78347 3.10256 -0.01477 0.01036 3.11646 3.12687 -0.05021 -2.36305 0.82579 1.89040 -1.20395 -0.19545 2.99339 -2.04262 1.11747 2.19041 -0.93269 0.05566 -3.06744 3.12978 0.02248 0.00801 -3.09930 -3.07677 0.02676 0.01545 3.11897 -3.11883 0.02876 0.00334 -3.13225 0.00030 0.00075 0.00008 -0.00001 -0.00011 0.00000 0.00011 -0.00006 0.00002 0.00000 0.00008 0.00003 0.00002 0.00005 0.00006 0.00007 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00004 0.00005 0.00002 0.00006 0.00002 0.00004 0.00004 0.00001 0.00026 -0.00027 -0.00011 -0.00001 0.00012 0.00009 0.00000 -0.00007 0.00022 -0.00018 -0.00004 -0.00031 0.00004 0.00028 -0.00025 0.00008 0.00003 0.00020 0.00001 -0.00006 0.00009 -0.00005 -0.00008 -0.00001 -0.00001 0.00005 -0.00011 0.00001 0.00010 -0.00009 0.00005 0.00004 0.00003 -0.00008 0.00005 -0.00006 -0.00003 0.00010 0.00003 0.00003 -0.00006 0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00004 -0.00006 0.00002 0.00001 0.00006 0.00005 -0.00010 0.00006 0.00005 -0.00013 0.00003 0.00002 -0.00008 0.00003 -0.00009 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00005 0.00004 -0.00006 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00006 0.00004 0.00004 0.00002 0.00009 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00004 -0.00008 -0.00006 0.00003 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00006 0.00010 0.00010 -0.00005 0.00013 -0.00017 0.00001 0.00022 0.00000 0.00012 0.00002 0.00006 0.00002 0.00001 -0.00009 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00003 0.00006 -0.00011 0.00017 0.00000 -0.00001 -0.00002 0.00002 0.00008 -0.00005 -0.00004 -0.00008 0.00004 -0.00018 -0.00006 -0.00001 0.00031 -0.00002 -0.00011 -0.00001 -0.00002 0.00004 0.00011 0.00001 0.00001 -0.00002 0.00001 -0.00013 0.00011 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00008 -0.00001 -0.00007 0.00006 -0.00003 -0.00002 0.00070 0.00078 0.00046 0.00054 -0.00078 -0.00114 -0.00052 -0.00088 0.00048 0.00039 0.00069 0.00023 0.00015 0.00044 -0.00006 -0.00015 0.00007 -0.00001 -0.00050 -0.00060 -0.00053 -0.00062 -0.00072 -0.00065 -0.00050 -0.00038 -0.00037 -0.00025 0.00006 0.00042 -0.00015 0.00021 0.00070 0.00047 0.00033 0.00010 0.00112 0.00123 0.00115 0.00126 0.00081 0.00092 -0.00078 -0.00056 -0.00062 -0.00040 -0.00077 -0.00056 0.00016 0.00039 0.00004 0.00026 0.00027 0.00023 0.00015 0.00011 0.00024 0.00019 0.00001 -0.00004 0.00034 0.00087 -0.00010 0.00040 -0.00035 0.00018 0.00036 -0.00044 -0.00008 -0.00039 0.00015 0.00001 0.00016 0.00002 0.00047 0.00022 0.00004 0.00014 -0.00040 0.00002 -0.00009 0.00016 0.00010 0.00013 0.00015 0.00025 0.00018 0.00017 -0.00006 0.00018 -0.00004 -0.00035 -0.00009 0.00042 0.00093 -0.00032 -0.00058 0.00061 -0.00049 -0.00009 -0.00083 0.00014 0.00068 -0.00049 0.00035 -0.00041 0.00210 -0.00063 -0.00086 0.00037 -0.00022 -0.00076 0.00018 -0.00011 0.00054 -0.00062 0.00015 0.00054 -0.00038 0.00037 -0.00001 0.00006 -0.00045 0.00040 -0.00030 -0.00032 0.00062 0.00012 0.00030 -0.00043 -0.00005 0.00007 -0.00002 0.00027 -0.00207 -0.00071 -0.00305 0.00216 0.00125 0.00320 0.00229 -0.00133 0.00119 0.00019 -0.00231 0.00022 -0.00079 -0.00184 0.00059 -0.00273 -0.00030 0.00377 0.00405 0.00418 0.00459 0.00487 0.00500 -0.00049 0.00324 -0.00138 0.00235 -0.00034 0.00060 -0.00034 0.00060 0.00204 0.00160 0.00106 0.00061 -0.00060 -0.00085 -0.00214 -0.00238 -0.00203 -0.00228 0.00384 0.00383 0.00378 0.00376 0.00305 0.00304 -0.00006 0.00036 -0.00407 -0.00365 0.00015 -0.00036 0.00038 -0.00013 0.00054 -0.00018 0.00055 -0.00018 0.00040 0.00097 0.00000 0.00035 -0.00023 0.00001 0.00037 -0.00022 -0.00008 -0.00027 0.00018 0.00007 0.00018 0.00003 0.00038 0.00020 0.00002 0.00013 -0.00038 0.00001 -0.00009 0.00014 0.00007 0.00012 0.00015 0.00021 0.00016 0.00015 -0.00003 0.00018 -0.00006 -0.00037 -0.00012 0.00048 0.00082 -0.00015 -0.00057 0.00061 -0.00051 -0.00007 -0.00076 0.00009 0.00064 -0.00058 0.00039 -0.00059 0.00205 -0.00063 -0.00055 0.00035 -0.00033 -0.00077 0.00016 -0.00007 0.00065 -0.00062 0.00016 0.00052 -0.00036 0.00024 0.00010 0.00006 -0.00048 0.00042 -0.00031 -0.00034 0.00065 0.00021 0.00028 -0.00050 0.00001 0.00004 -0.00005 0.00097 -0.00129 -0.00025 -0.00251 0.00138 0.00011 0.00267 0.00141 -0.00085 0.00158 0.00088 -0.00207 0.00036 -0.00034 -0.00190 0.00044 -0.00266 -0.00031 0.00327 0.00345 0.00365 0.00397 0.00415 0.00435 -0.00098 0.00286 -0.00175 0.00210 -0.00029 0.00102 -0.00049 0.00081 0.00274 0.00207 0.00138 0.00071 0.00051 0.00038 -0.00098 -0.00112 -0.00122 -0.00135 0.00306 0.00326 0.00316 0.00336 0.00228 0.00248 0.00011 0.00075 -0.00404 -0.00339 0.00042 -0.00013 0.00053 -0.00001 0.00078 0.00001 0.00056 -0.00022 2.39369 2.39977 2.70789 2.65309 2.80911 2.63608 2.82267 2.74307 2.61622 1.92798 1.92174 2.62694 2.86768 2.09034 2.09063 2.86742 2.08623 2.08043 2.71989 2.06132 2.56598 2.07733 2.56117 2.07660 2.06897 2.07576 2.07142 2.07269 2.12597 2.02989 2.12414 2.05144 2.18400 2.04752 2.11330 2.05646 2.06262 2.10324 2.15545 2.02442 2.03958 2.10159 2.14173 1.98521 1.82461 1.91168 1.90704 1.93806 1.89199 1.94976 1.85107 1.87976 1.91869 1.93604 1.92650 2.08040 2.19891 2.00376 2.12642 2.10906 2.04717 2.16647 2.01581 2.09995 2.16285 2.01392 2.10626 2.11986 2.12496 2.03776 2.12084 2.12005 2.04229 3.13576 0.00705 0.07849 -3.05022 -3.13582 -0.01917 -0.08309 3.03356 -2.02080 0.05807 2.08233 1.20502 -2.99930 -0.97503 0.04853 -3.10637 -3.11685 0.01144 1.62576 -2.56709 -0.50442 -1.49394 0.59639 2.65906 3.13933 -0.01679 -0.02599 3.10107 -0.38267 2.78448 3.10207 -0.01396 0.01310 3.11854 3.12825 -0.04950 -2.36254 0.82617 1.88942 -1.20506 -0.19667 2.99203 -2.03956 1.12074 2.19357 -0.92932 0.05793 -3.06496 3.12989 0.02323 0.00397 -3.10269 -3.07635 0.02663 0.01598 3.11896 -3.11805 0.02877 0.00390 -3.13247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000747 0.000106 0.009259 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.686981e-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 R27 R28 1 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 6 10 6 7 8 6 9 10 7 23 24 11 12 16 17 13 18 19 11 20 14 21 15 22 25 26 27 28 1.2665 1.2694 1.433 1.4038 1.4866 1.3949 1.4935 1.4517 1.3845 1.0204 1.0168 1.3901 1.5174 1.1061 1.1061 1.5173 1.104 1.1008 1.4395 1.0908 1.3579 1.0992 1.3553 1.0988 1.0948 1.0983 1.0961 1.0967 -DE/DX = 0.0003|-DE/DX = 0.0007|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 7 6 6 9 7 7 23 1 1 3 3 3 5 3 3 3 12 12 16 4 4 4 13 13 18 2 2 4 7 7 10 8 8 14 9 9 15 12 12 25 13 13 27 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 9 10 10 23 24 24 3 4 4 5 11 11 12 16 17 16 17 17 13 18 19 18 19 19 4 11 11 10 20 20 14 21 21 15 22 22 25 26 26 27 28 28 121.8108 116.2935 121.7079 117.5598 125.141 117.2868 121.0359 117.835 118.2123 120.472 123.5276 115.9943 116.9031 120.4069 122.6753 113.7771 104.52 109.5654 109.1482 111.0787 108.4347 111.6929 106.0776 107.7461 109.9238 110.9307 110.3431 119.2337 125.9793 114.7776 121.8555 120.8261 117.2888 124.1259 115.5249 120.2939 123.9401 115.4085 120.6428 121.4473 121.7352 116.7838 121.5146 121.4675 117.0171 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 23 23 24 24 3 3 5 5 3 3 16 16 17 17 4 4 18 18 19 19 2 2 4 4 8 8 21 21 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 1 4 1 4 5 11 5 11 12 16 17 12 16 17 1 3 1 3 13 18 19 13 18 19 2 11 2 11 3 11 3 11 10 20 10 20 14 21 14 21 14 21 15 22 15 22 15 22 7 20 7 20 25 26 25 26 27 28 27 179.6105 0.478 4.5117 -174.6208 -179.7483 -1.1047 -4.914 173.7295 -115.7345 3.2365 119.2587 69.1612 -171.8677 -55.8456 2.8893 -178.0076 -178.4298 0.6732 92.9619 -147.281 -29.1101 -85.8243 33.9328 152.1037 179.9269 -1.1259 -1.389 177.5582 -21.9089 159.4809 177.7639 -0.8463 0.5936 178.5603 179.1565 -2.8768 -135.3928 47.3142 108.312 -68.981 -11.1985 171.5085 -117.0333 64.0264 125.5012 -53.4391 3.189 -175.7513 179.3234 1.2881 0.4587 -177.5766 -176.2858 1.5332 0.885 178.704 -178.6959 1.6477 0.1915 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654274 0.000000 2.325244 4.043075 0.000000 2.317356 2.338596 2.384257 0.000000 4.761637 4.669274 2.436906 4.162290 0.000000 1.235820 3.632910 1.409612 1.413665 3.739140 0.000000 3.604843 3.560013 1.399494 2.784462 1.378160 2.473102 0.000000 2.787140 5.507790 1.465113 3.731813 2.840666 2.468269 2.459698 0.000000 2.735047 2.823824 3.712921 1.459412 5.621694 2.446754 4.243796 4.914804 0.000000 3.606041 1.229303 2.815748 1.392858 3.716437 2.488854 2.471041 4.280839 2.448722 0.000000 4.063633 2.332903 2.364597 2.416192 2.336649 2.827860 1.343655 3.690488 3.766738 1.473830 0.000000 3.388783 6.154161 2.408887 4.429271 3.424692 3.224952 3.217707 1.492544 5.527942 4.970493 4.384251 0.000000 3.324528 3.425979 4.404566 2.404362 6.270701 3.197387 4.936911 5.518429 1.492602 3.207985 4.464158 5.753627 0.000000 4.726017 7.097518 3.483699 5.608450 3.665543 4.488230 3.924442 2.498655 6.778229 5.954221 5.133895 1.337928 6.944043 0.000000 3.598081 4.763072 5.160154 3.479214 7.225032 3.892122 5.918826 6.034380 2.498648 4.470424 5.637942 6.100210 1.337851 7.302124 0.000000 2.406395 5.973215 2.095945 3.937726 3.846701 2.555259 3.322384 1.096812 4.890742 4.755703 4.427332 2.105120 5.562372 3.181536 5.911098 0.000000 3.741413 5.985474 2.127644 4.458622 2.544152 3.321633 2.637999 1.094733 5.723166 4.791447 3.948226 2.180578 6.454583 2.686562 7.055664 1.740898 0.000000 3.735286 2.478288 4.448176 2.098986 6.080520 3.319353 4.733095 5.743901 1.095787 2.558936 3.997359 6.460629 2.118945 7.675987 3.185850 5.763060 6.446177 0.000000 2.409501 3.795468 3.940329 2.104757 6.083282 2.569481 4.727195 4.925715 1.095874 3.303025 4.478148 5.632504 2.155041 6.945770 2.646937 4.658271 5.739854 1.764669 0.000000 5.149573 2.551882 3.365766 3.384871 2.577374 3.913766 2.122168 4.579899 4.623235 2.183029 1.086538 5.206888 5.258929 5.774542 6.493132 5.392126 4.676307 4.674573 5.409899 0.000000 3.068152 6.121105 2.762795 4.276884 4.195772 3.127100 3.719375 2.218964 5.167736 4.989139 4.683163 1.087212 5.157543 2.086184 5.328537 2.534235 3.133506 6.177896 5.261086 5.571739 0.000000 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8.189103 7.534905 5.804884 3.066076 7.820479 2.511444 4.123393 1.859155 0.000000 4.472822 5.414568 5.910650 4.352302 7.860395 4.746769 6.610940 6.733154 3.481441 5.206601 6.316413 6.589910 2.106062 7.700378 1.084512 6.672228 7.781780 4.088331 3.727893 7.108017 5.721421 2.403219 8.276940 8.451140 7.834917 8.615415 0.000000 3.370272 5.389322 5.313065 3.796962 7.564997 3.969584 6.254859 6.029525 2.755312 4.980977 6.117953 6.187843 2.117625 7.446811 1.084369 5.710429 7.048752 3.490822 2.445671 7.053422 5.422238 3.066147 7.918572 8.274885 7.768492 8.287752 1.859238 0.000000 0.8989449 0.4534486 0.3376362 -10.04467 -10.00484 -9.99415 -9.96054 -9.92756 -9.92425 -9.91274 -9.89570 -9.88687 -9.88363 -1.00163 -0.95819 -0.92489 -0.87281 -0.85181 -0.75489 -0.71863 -0.70258 -0.65931 -0.64154 -0.60300 -0.59024 -0.54304 -0.53219 -0.50708 -0.49475 -0.49139 -0.46058 -0.45118 -0.43458 -0.41866 -0.41255 -0.40280 -0.38522 -0.37997 -0.37474 -0.35809 -0.35240 -0.34892 -0.34236 -0.33363 -0.32324 -0.30790 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22.72504 31.45493 31.49481 31.52841 41.55512 41.58653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|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|V|V|V|V -18.75115 -18.72231 -14.07073 -14.04821 -14.03756 -10.04467 -10.00484 -9.99415 -9.96054 -9.92756 -9.92425 -9.91274 -9.89570 -9.88687 -9.88363 -1.00163 -0.95819 -0.92489 -0.87281 -0.85181 -0.75489 -0.71863 -0.70258 -0.65931 -0.64154 -0.60300 -0.59024 -0.54304 -0.53219 -0.50708 -0.49475 -0.49139 -0.46058 -0.45118 -0.43458 -0.41866 -0.41255 -0.40280 -0.38522 -0.37997 -0.37474 -0.35809 -0.35240 -0.34892 -0.34236 -0.33363 -0.32324 -0.30790 -0.25947 -0.24982 -0.24507 -0.23109 -0.22311 -0.19782 -0.18621 -0.04690 -0.03525 -0.02709 -0.01625 0.03067 0.05815 0.07852 0.08922 0.09251 0.09895 0.11295 0.11621 0.12186 0.13176 0.13640 0.13903 0.15626 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85923 0.96948 0.85001 1.29538 1.04563 1.06484 0.41560 0.23541 0.37464 1.13244 0.85925 0.96900 0.84083 1.18592 1.16817 1.05561 0.31415 0.34298 0.37603 1.15910 0.83108 0.81973 0.70696 0.96605 0.98695 1.16380 0.08283 0.08529 0.39057 1.15918 0.83095 0.82783 0.69891 0.96586 1.00492 1.13506 0.09884 0.06079 0.39111 1.15899 0.83141 0.81217 0.74573 0.95824 1.00678 1.20714 0.18474 0.24049 0.52324 1.17438 0.81442 0.78883 0.12021 0.85030 0.86933 0.81169 0.13931 0.04830 0.14247 1.17435 0.81419 0.77813 0.13819 0.90876 0.84927 0.81992 -0.05553 -0.07445 0.14521 1.17421 0.81420 0.73422 0.67513 0.84025 0.90540 0.93970 0.12525 0.16972 0.14466 1.17421 0.81421 0.73574 0.66942 0.79304 0.95908 0.93333 0.07745 0.18396 0.12511 1.17442 0.81411 0.79086 0.20137 0.92752 0.83591 0.77679 0.06353 0.08724 0.15425 1.17413 0.81417 0.73138 0.55843 0.88304 0.92377 0.89790 0.06076 0.18976 0.27873 1.17445 0.81410 0.76415 0.42101 0.93179 0.81612 0.84622 0.05335 0.14517 0.04634 1.17445 0.81411 0.76367 0.41916 0.76238 0.93462 0.89760 0.21642 0.00593 0.04604 1.17443 0.81425 0.75629 0.57358 0.91230 0.83248 0.88316 0.12839 0.26774 0.23818 1.17444 0.81424 0.75793 0.57024 0.76210 0.92748 0.93405 0.26056 0.11758 0.25531 0.50668 0.21328 0.51802 0.25850 0.50892 0.23129 0.51087 0.24558 0.51129 0.25178 0.51608 0.21870 0.51882 0.22683 0.49695 0.17770 0.49094 0.17551 0.51620 0.25015 0.52027 0.27513 0.51839 0.26453 0.51747 0.25292 -6.2169 0.0372 0.1299 6.2184 -77.2050 -94.1120 -87.7433 13.5626 -2.0759 3.1593 9.1484 -7.7586 -1.3898 13.5626 -2.0759 3.1593 -62.0078 -15.9012 -3.0916 -34.2079 -0.7135 -3.7874 6.6484 3.6245 12.3215 7.4245 -2745.3774 -1280.5788 -326.4852 89.7567 -32.9471 123.3376 -4.8269 15.0600 6.6572 -690.3747 -492.7280 -266.7727 18.4109 -35.4124 -16.7648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694594 0.000000 2.344771 4.127732 0.000000 2.345513 2.349179 2.398201 0.000000 4.720789 4.845704 2.376168 4.167543 0.000000 1.266479 3.649427 1.432951 1.394943 3.711250 0.000000 3.625437 3.659904 1.403768 2.784964 1.384488 2.478817 0.000000 2.746007 5.608870 1.486638 3.739189 2.813787 2.480068 2.524748 0.000000 2.798995 2.765198 3.766469 1.493499 5.660359 2.470673 4.277872 4.950003 0.000000 3.689803 1.269390 2.860374 1.451685 3.754570 2.526741 2.473197 4.342745 2.515120 0.000000 4.128827 2.414657 2.424498 2.435395 2.434579 2.862828 1.390080 3.794188 3.800278 1.439506 0.000000 3.768713 6.461282 2.516281 4.734759 3.073182 3.549390 3.196688 1.517416 5.939822 5.215652 4.505622 0.000000 3.513057 3.343392 4.532310 2.491551 6.350564 3.314455 5.012672 5.672952 1.517264 3.284010 4.513220 6.357179 0.000000 5.042502 7.609840 3.684864 6.009076 3.547431 4.838306 4.113268 2.541338 7.261837 6.366129 5.472097 1.357905 7.708807 0.000000 3.778179 4.696894 5.261175 3.548883 7.261123 3.992275 5.969340 6.162079 2.536737 4.544944 5.676638 6.724435 1.355273 8.072923 0.000000 2.135186 5.939488 2.063546 3.794981 3.878335 2.409148 3.370995 1.106143 4.743356 4.718168 4.478165 2.151100 5.462616 3.173955 5.758692 0.000000 3.516584 6.034019 2.129536 4.347011 2.768025 3.202290 2.801459 1.106110 5.599656 4.788696 4.086730 2.175621 6.502641 2.686846 7.077157 1.794670 0.000000 3.756514 2.364526 4.447231 2.088665 6.081728 3.292146 4.713670 5.719295 1.103972 2.567831 3.970478 6.789174 2.159268 8.074119 3.274154 5.597459 6.238148 0.000000 2.391995 3.763491 3.955428 2.108235 6.087716 2.546727 4.744069 4.889763 1.100848 3.373059 4.516308 5.979471 2.169639 7.286731 2.669617 4.455350 5.505007 1.809862 0.000000 5.219335 2.686082 3.418139 3.423805 2.706684 3.953196 2.162443 4.683210 4.674151 2.168367 1.090795 5.251681 5.297702 6.068310 6.519656 5.465833 4.860960 4.678196 5.473722 0.000000 3.718521 6.337304 2.777653 4.626909 3.558331 3.541389 3.464842 2.224467 5.715906 5.155741 4.596610 1.099205 5.873777 2.134951 6.133872 2.621660 3.127451 6.637826 5.826788 5.354184 0.000000 4.319780 2.964730 4.868227 2.856579 6.351961 3.862887 5.066412 6.129117 2.222660 3.165839 4.359398 6.693245 1.098829 8.012297 2.135942 6.093534 6.952592 2.535355 3.122779 4.963836 6.155104 0.000000 4.842954 5.712648 2.604131 4.745119 1.020389 4.026844 2.101124 2.501522 6.212060 4.559862 3.336310 2.365303 6.829271 2.589836 7.598082 3.605867 2.444980 6.760375 6.533979 3.686156 2.981720 6.903427 0.000000 5.624448 4.973552 3.293570 4.761707 1.016849 4.533260 2.065305 3.828400 6.238441 4.056746 2.623822 4.004899 6.904051 4.328400 7.908615 4.890010 3.701724 6.529762 6.774070 2.463572 4.430881 6.770178 1.748196 0.000000 5.857022 8.353514 4.579235 6.815754 4.295935 5.683125 4.929194 3.538638 8.036340 7.141101 6.230913 2.143264 8.325096 1.094770 8.610572 4.095976 3.778506 8.887095 8.100550 6.757413 2.483628 8.569621 3.312373 4.963838 0.000000 5.472039 7.994775 4.043087 6.434163 3.678127 5.258793 4.397361 2.805603 7.724232 6.744416 5.780176 2.149235 8.345182 1.098333 8.775972 3.445120 2.497164 8.462782 7.693226 6.330274 3.121969 8.686201 2.738970 4.397829 1.867763 0.000000 4.709025 5.364765 6.065470 4.458073 7.943994 4.898342 6.705013 6.940208 3.537202 5.305684 6.385808 7.322336 2.142680 8.645370 1.096065 6.571925 7.913187 4.186759 3.762621 7.153474 6.605654 2.488286 8.247783 8.553899 9.073452 9.432286 0.000000 3.454608 5.337878 5.340074 3.827907 7.531018 3.999432 6.253171 6.047143 2.793863 5.044565 6.133263 6.690779 2.142766 8.020614 1.096744 5.463147 6.931322 3.604843 2.468739 7.069081 6.176056 3.118793 7.791042 8.270425 8.596826 8.670016 1.869848 0.000000 0.9669470 0.4048819 0.3119130 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6249 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.81D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.230946436093 -701.868942916793 0.362003519300 -702.503465941607 -0.634523024813 -702.605012205224 -0.101546263617 -702.633633755123 -0.028621549899 -702.637647108851 -0.004013353729 -702.638024891887 -0.000377783035 -702.638055362280 -0.000030470393 -702.638060553885 -0.000005191606 -702.637969077015 0.000091476870 -702.637968844842 0.000000232173 -702.637969536830 -0.000000691988 -702.637969696179 -0.000000159349 -702.637969732068 -0.000000035889 -702.637969735707 -0.000000003639 -702.637969735907 -0.000000000200 -702.637969735949 -0.000000000042 -702.637969735942 0.000000000007 -702.637969736 18 7.001784514095e+02 -3.645971930245e+03 1.239921270719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44592419e+00 1.46529068e-02 5.11180602e-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 25 26 27 28 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001788129 0.034729145 -0.013273330 0.059509254 -0.021186475 0.008172316 -0.015130776 -0.008892937 -0.007904345 -0.005729795 0.012863484 -0.014343499 -0.014395354 0.015302162 -0.007699140 0.006577626 -0.033660098 0.012343861 -0.006675435 -0.000787748 0.002773954 0.006542572 0.016286547 -0.005607495 0.012050237 0.002534912 -0.002403159 -0.073498338 -0.016495930 0.004375704 0.044884188 -0.009094294 0.002995405 -0.003958686 0.004116952 0.001573273 0.004750706 0.000256625 0.003707656 -0.008376704 0.000934021 0.007507308 0.003619705 0.010859582 0.002299267 0.006520839 0.002027895 -0.004657899 -0.004168922 -0.004924045 0.000753825 -0.000997940 -0.009263396 -0.000825535 -0.002765632 0.004249233 -0.000912286 0.001805188 -0.002461314 0.001304622 0.008483809 0.002664820 -0.000838379 -0.001487703 -0.008371975 0.003904698 -0.006574319 -0.000312497 0.002337327 0.001777376 -0.000811245 0.000419802 -0.004599285 0.002559644 0.005795284 -0.008642004 -0.004385302 -0.002129655 0.002865443 0.005230600 0.005810652 -0.000597921 0.006031632 -0.005480230 0.073498338 0.014426486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -702.661007554625 -702.661182158582 -0.000174603956 -702.661177671565 0.000004487016 -702.661183832610 -0.000006161045 -702.661096665266 0.000087167344 -702.661096697157 -0.000000031891 -702.661096917156 -0.000000220000 -702.661097085144 -0.000000167988 -702.661097116315 -0.000000031171 -702.661097117342 -0.000000001027 -702.661097117504 -0.000000000163 -702.661097117541 -0.000000000036 -702.661097117527 0.000000000013 -702.661097118 13 6.993150744972e+02 -3.611987083465e+03 1.223489075614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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 V V V V -18.747363 -18.726546 -14.071996 -14.049294 -14.040899 -10.042277 -10.016804 -10.000123 -9.961231 -9.939828 -9.929063 -9.925996 -9.902304 -9.900699 -9.889538 -0.985111 -0.938385 -0.917721 -0.859472 -0.842742 -0.752066 -0.716072 -0.700067 -0.655332 -0.639562 -0.595056 -0.585006 -0.540377 -0.533999 -0.503793 -0.493573 -0.480190 -0.458539 -0.440876 -0.436388 -0.413952 -0.413369 -0.395669 -0.387746 -0.380275 -0.373644 -0.360741 -0.347700 -0.344809 -0.342654 -0.332823 -0.320941 -0.304299 -0.266960 -0.249470 -0.239092 -0.227195 -0.222343 -0.200031 -0.193229 -0.062359 -0.051105 -0.031031 -0.022698 0.041315 0.060862 0.069294 0.090477 0.096910 0.100495 0.108541 0.112430 0.119432 0.123742 0.129797 0.133459 0.142767 0.154541 0.162890 0.171924 0.175222 0.185982 0.194171 0.198346 0.220693 0.223584 0.233508 0.240647 0.244006 0.255181 0.270859 0.276496 0.283107 0.289743 0.296123 0.301699 0.311444 0.316147 0.324074 0.328351 0.344638 0.345764 0.357226 0.367696 0.373453 0.380602 0.392145 0.401428 0.403883 0.420506 0.436112 0.448682 0.460622 0.469671 0.474084 0.487766 0.491646 0.507682 0.523638 0.525343 0.534011 0.555327 0.559875 0.571160 0.607484 0.634412 0.658563 0.670607 0.693776 0.723195 0.739973 0.772409 0.794004 0.802752 0.821010 0.837250 0.851016 0.858618 0.868478 0.885715 0.899829 0.911832 0.932384 0.983588 1.001386 1.002529 1.031945 1.044673 1.080470 1.094668 1.106160 1.118584 1.141369 1.162153 1.166299 1.194633 1.202828 1.288117 1.299590 1.325918 1.358355 1.422886 1.510214 1.537060 1.684610 1.739798 22.289149 22.396929 22.410724 22.419165 22.521395 22.568993 22.596203 22.651481 22.692324 22.702371 31.454022 31.494027 31.524382 41.549356 41.584620 29.117458 29.117480 22.045131 22.044603 22.045993 15.958860 15.958349 15.957594 15.957177 15.956363 15.957565 15.956408 15.952828 15.956916 15.956922 2.215112 2.501931 2.064868 2.240769 2.037262 1.525916 1.619667 1.706885 1.690957 1.663907 1.617351 1.824425 1.401043 1.372627 1.364149 1.462814 1.502894 1.479557 1.200809 1.194699 1.454759 1.144030 1.254572 1.694301 1.509250 1.462446 1.582458 1.676331 1.402482 1.978551 1.379295 1.487996 1.206634 1.255414 1.846268 2.027517 1.816090 1.717776 2.404054 1.730021 1.363691 2.025323 2.163052 1.418174 1.440496 1.767486 1.943033 1.243443 1.138278 1.525496 1.665657 1.739581 1.425059 1.201578 1.638962 1.296655 1.491164 1.675846 1.300617 1.818594 1.658485 1.374117 1.255676 1.063508 1.523132 1.169210 1.392016 1.454991 1.662081 1.707993 1.521441 1.516683 1.332170 1.671806 1.708288 1.595152 1.474847 1.267129 1.928896 1.907481 1.828460 1.496521 1.852685 1.766015 1.817251 1.699671 2.442556 2.071889 1.980653 2.018405 1.944867 1.860235 2.575196 1.866582 2.192313 2.223852 2.313437 2.216460 2.407897 2.604305 2.643229 1.889942 2.436536 2.256192 2.841021 2.178588 2.201995 2.439327 2.414561 2.452124 2.656989 2.638349 2.698145 2.632753 2.752527 2.681983 2.937773 2.864573 2.833264 2.949030 2.834961 2.870945 2.857990 2.844819 2.832605 2.920080 2.855334 2.763493 2.706031 2.793518 2.813854 2.686412 2.784105 2.768604 2.883524 2.830001 2.840261 2.799156 2.893472 3.111328 2.985571 3.475130 3.752514 3.946306 5.184483 5.184807 57.403052 57.395101 57.399088 57.395526 57.398657 57.398498 57.396513 57.393286 57.395209 57.394030 80.071229 80.073962 80.072471 105.844471 105.842712 6.993150744972D+02 PT1456.100S 2017-06-13T09:23:10.000+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 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.242679 -0.244383 -0.192345 -0.173444 -0.668929 0.240766 0.501967 -0.522747 -0.465543 0.173998 -0.512073 -0.012695 -0.034388 -0.580795 -0.573925 0.280037 0.223483 0.259791 0.243554 0.236936 0.265221 0.254345 0.325357 0.333548 0.233648 0.204603 0.217082 0.229610 0.00000 -10.04228 -10.01680 -10.00012 -9.96123 -9.93983 -9.92906 -9.92600 -9.90230 -9.90070 -9.88954 -0.98511 -0.93838 -0.91772 -0.85947 -0.84274 -0.75207 -0.71607 -0.70007 -0.65533 -0.63956 -0.59506 -0.58501 -0.54038 -0.53400 -0.50379 -0.49357 -0.48019 -0.45854 -0.44088 -0.43639 -0.41395 -0.41337 -0.39567 -0.38775 -0.38027 -0.37364 -0.36074 -0.34770 -0.34481 -0.34265 -0.33282 -0.32094 -0.30430 -0.26696 -0.24947 -0.23909 -0.22719 -0.22234 -0.20003 -0.19323 -0.06236 -0.05110 -0.03103 -0.02270 0.04132 0.06086 0.06929 0.09048 0.09691 0.10050 0.10854 0.11243 0.11943 0.12374 0.12980 0.13346 0.14277 0.15454 0.16289 0.17192 0.17522 0.18598 0.19417 0.19835 0.22069 0.22358 0.23351 0.24065 0.24401 0.25518 0.27086 0.27650 0.28311 0.28974 0.29612 0.30170 0.31144 0.31615 0.32407 0.32835 0.34464 0.34576 0.35723 0.36770 0.37345 0.38060 0.39214 0.40143 0.40388 0.42051 0.43611 0.44868 0.46062 0.46967 0.47408 0.48777 0.49165 0.50768 0.52364 0.52534 0.53401 0.55533 0.55987 0.57116 0.60748 0.63441 0.65856 0.67061 0.69378 0.72319 0.73997 0.77241 0.79400 0.80275 0.82101 0.83725 0.85102 0.85862 0.86848 0.88571 0.89983 0.91183 0.93238 0.98359 1.00139 1.00253 1.03195 1.04467 1.08047 1.09467 1.10616 1.11858 1.14137 1.16215 1.16630 1.19463 1.20283 1.28812 1.29959 1.32592 1.35835 1.42289 1.51021 1.53706 1.68461 1.73980 22.28915 22.39693 22.41072 22.41916 22.52139 22.56899 22.59620 22.65148 22.69232 22.70237 31.45402 31.49403 31.52438 41.54936 41.58462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|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|V|V|V|V -18.74736 -18.72655 -14.07200 -14.04929 -14.04090 -10.04228 -10.01680 -10.00012 -9.96123 -9.93983 -9.92906 -9.92600 -9.90230 -9.90070 -9.88954 -0.98511 -0.93838 -0.91772 -0.85947 -0.84274 -0.75207 -0.71607 -0.70007 -0.65533 -0.63956 -0.59506 -0.58501 -0.54038 -0.53400 -0.50379 -0.49357 -0.48019 -0.45854 -0.44088 -0.43639 -0.41395 -0.41337 -0.39567 -0.38775 -0.38027 -0.37364 -0.36074 -0.34770 -0.34481 -0.34265 -0.33282 -0.32094 -0.30430 -0.26696 -0.24947 -0.23909 -0.22719 -0.22234 -0.20003 -0.19323 -0.06236 -0.05110 -0.03103 -0.02270 0.04132 0.06086 0.06929 0.09048 0.09691 0.10050 0.10854 0.11243 0.11943 0.12374 0.12980 0.13346 0.14277 0.15454 0.16289 0.17192 0.17522 0.18598 0.19417 0.19835 0.22069 0.22358 0.23351 0.24065 0.24401 0.25518 0.27086 0.27650 0.28311 0.28974 0.29612 0.30170 0.31144 0.31615 0.32407 0.32835 0.34464 0.34576 0.35723 0.36770 0.37345 0.38060 0.39214 0.40143 0.40388 0.42051 0.43611 0.44868 0.46062 0.46967 0.47408 0.48777 0.49165 0.50768 0.52364 0.52534 0.53401 0.55533 0.55987 0.57116 0.60748 0.63441 0.65856 0.67061 0.69378 0.72319 0.73997 0.77241 0.79400 0.80275 0.82101 0.83725 0.85102 0.85862 0.86848 0.88571 0.89983 0.91183 0.93238 0.98359 1.00139 1.00253 1.03195 1.04467 1.08047 1.09467 1.10616 1.11858 1.14137 1.16215 1.16630 1.19463 1.20283 1.28812 1.29959 1.32592 1.35835 1.42289 1.51021 1.53706 1.68461 1.73980 22.28915 22.39693 22.41072 22.41916 22.52139 22.56899 22.59620 22.65148 22.69232 22.70237 31.45402 31.49403 31.52438 41.54936 41.58462 0.58056 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08413 0.04014 0.05732 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.97055 0.86306 1.29171 1.02620 1.06671 0.43670 0.24989 0.38541 1.13251 0.85919 0.97158 0.86184 1.11412 1.19621 1.06796 0.29419 0.38070 0.39800 1.15916 0.83105 0.81920 0.73044 0.95882 0.98718 1.14634 0.12078 0.11049 0.38840 1.15926 0.83093 0.82763 0.72736 0.95755 0.98562 1.12644 0.10568 0.08889 0.40377 1.15904 0.83134 0.81563 0.76051 0.96929 0.99947 1.18815 0.19690 0.22423 0.51388 1.17443 0.81441 0.79071 0.13088 0.84348 0.86176 0.80183 0.13189 0.04554 0.14943 1.17444 0.81420 0.78024 0.19811 0.89441 0.84431 0.80032 -0.06485 -0.05321 0.14916 1.17426 0.81420 0.73202 0.68315 0.84007 0.91070 0.90884 0.10503 0.18930 0.11689 1.17429 0.81420 0.73615 0.68286 0.76909 0.96203 0.91907 0.06347 0.17759 0.13036 1.17453 0.81409 0.79265 0.21664 0.91969 0.80676 0.76847 0.04143 0.07925 0.16260 1.17414 0.81424 0.73060 0.54281 0.87178 0.92251 0.90274 0.04715 0.17956 0.28700 1.17450 0.81412 0.76226 0.45781 0.93476 0.75847 0.87754 -0.02162 0.20697 0.07367 1.17450 0.81416 0.76382 0.43980 0.76567 0.93188 0.87147 0.19623 0.00498 0.06478 1.17444 0.81426 0.75362 0.60648 0.92903 0.77487 0.90822 0.10069 0.27455 0.25196 1.17447 0.81428 0.75736 0.58652 0.77451 0.92289 0.90565 0.26079 0.11463 0.24824 0.49694 0.21605 0.51013 0.24433 0.50529 0.24043 0.50843 0.25613 0.50778 0.25220 0.51127 0.23439 0.51327 0.23747 0.48358 0.17228 0.49204 0.18234 0.51106 0.25938 0.51116 0.26231 0.51297 0.27462 0.51176 0.26377 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 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.281930 -0.276291 -0.251862 -0.213133 -0.658427 0.255632 0.462881 -0.474451 -0.429122 0.223884 -0.472531 -0.038484 -0.027292 -0.588137 -0.559358 0.287007 0.245545 0.254280 0.235439 0.240017 0.254333 0.249258 0.344140 0.325625 0.229566 0.226525 0.212414 0.224473 0.00000 -2.62955179e+00 3.53652540e-02 4.73981232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6837 0.0899 1.2047 6.7920 -77.4634 -95.1826 -87.2283 11.7291 -3.1988 1.4055 9.1614 -8.5579 -0.6035 11.7291 -3.1988 1.4055 -77.9301 -17.2825 -4.2785 -32.6101 16.1072 7.7727 1.9195 -0.6728 13.8342 8.7243 -3094.7446 -1231.8398 -299.8292 65.4944 6.0716 156.4590 7.5197 39.2223 33.8815 -754.5652 -537.4057 -249.9795 24.6544 -19.9178 -2.4335 0 -702.6610971 5.651E-9 1.767E-4 6.8112631,-6.3625714,-0.4486918,8.7203022,-2.3782493,1.044968 C01 [X(C10H13N3O2)] -2.6295518 0.0353653 0.4739812 @ 0.000207232 0.000303992 0.000003769 0.000645036 -0.000389745 -0.000009475 -0.000156246 0.000024288 -0.000067126 0.000045339 -0.000157174 -0.000047894 -0.000000874 0.000354098 -0.000062736 -0.000166307 -0.000339811 -0.000186825 0.000093361 -0.000185482 0.000179024 0.000154460 0.000257566 0.000158686 0.000166823 0.000054458 -0.000059249 -0.000800025 0.000609940 0.000265265 0.000087609 -0.000081558 -0.000118588 -0.000169186 -0.000203168 0.000052812 0.000075455 0.000016807 0.000123524 0.000147477 -0.000031972 -0.000037084 -0.000078391 0.000017895 -0.000032312 0.000009181 -0.000025720 -0.000164386 -0.000032276 -0.000066899 -0.000014964 -0.000053500 -0.000043835 0.000019923 -0.000068933 0.000063587 0.000012353 0.000002997 -0.000023516 -0.000031064 0.000074275 -0.000020131 0.000011113 0.000007861 -0.000064196 -0.000028027 -0.000058585 -0.000062397 -0.000026089 -0.000045941 -0.000069989 0.000041893 -0.000069921 0.000045331 0.000003184 -0.000049712 -0.000031917 0.000018406 0.000034755 0.000017318 0.000023411 -0.000001962 0.000032227 -0.000027545 194.12589999999994 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078566 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27026.inp" -scrdir="/scratch/" chk=000078566-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 000078566 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000802 0.000178 0.044098 0.011569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.462393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.5218201111 176 412 176 55 55 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 28 28 28 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 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694594 0.000000 2.344771 4.127732 0.000000 2.345513 2.349179 2.398200 0.000000 4.720789 4.845704 2.376168 4.167543 0.000000 1.266480 3.649427 1.432951 1.394942 3.711250 0.000000 3.625437 3.659903 1.403767 2.784963 1.384489 2.478816 0.000000 2.746007 5.608870 1.486638 3.739188 2.813787 2.480068 2.524748 0.000000 2.798994 2.765199 3.766468 1.493499 5.660359 2.470673 4.277872 4.950002 0.000000 3.689803 1.269390 2.860373 1.451685 3.754570 2.526740 2.473196 4.342744 2.515120 0.000000 4.128827 2.414657 2.424498 2.435395 2.434579 2.862828 1.390080 3.794188 3.800279 1.439506 0.000000 3.768713 6.461282 2.516281 4.734760 3.073181 3.549391 3.196689 1.517416 5.939823 5.215652 4.505623 0.000000 3.513056 3.343392 4.532310 2.491552 6.350565 3.314454 5.012672 5.672951 1.517265 3.284010 4.513220 6.357180 0.000000 5.042502 7.609840 3.684864 6.009076 3.547430 4.838306 4.113269 2.541338 7.261836 6.366128 5.472097 1.357904 7.708807 0.000000 3.778178 4.696894 5.261176 3.548884 7.261123 3.992276 5.969340 6.162079 2.536738 4.544945 5.676639 6.724436 1.355274 8.072923 0.000000 2.135187 5.939487 2.063546 3.794980 3.878334 2.409148 3.370995 1.106142 4.743356 4.718168 4.478165 2.151099 5.462616 3.173954 5.758692 0.000000 3.516585 6.034019 2.129536 4.347011 2.768024 3.202290 2.801459 1.106111 5.599657 4.788696 4.086730 2.175621 6.502641 2.686845 7.077158 1.794670 0.000000 3.756514 2.364526 4.447230 2.088664 6.081728 3.292146 4.713669 5.719295 1.103972 2.567831 3.970477 6.789174 2.159268 8.074119 3.274154 5.597459 6.238148 0.000000 2.391995 3.763492 3.955428 2.108234 6.087716 2.546727 4.744069 4.889762 1.100848 3.373059 4.516308 5.979471 2.169639 7.286731 2.669618 4.455350 5.505007 1.809862 0.000000 5.219335 2.686082 3.418138 3.423805 2.706684 3.953196 2.162442 4.683210 4.674151 2.168367 1.090795 5.251681 5.297702 6.068310 6.519656 5.465833 4.860960 4.678195 5.473722 0.000000 3.718521 6.337305 2.777653 4.626909 3.558331 3.541390 3.464842 2.224467 5.715907 5.155741 4.596610 1.099205 5.873777 2.134951 6.133873 2.621659 3.127451 6.637825 5.826787 5.354185 0.000000 4.319780 2.964731 4.868227 2.856579 6.351962 3.862887 5.066412 6.129117 2.222660 3.165839 4.359398 6.693246 1.098829 8.012297 2.135942 6.093534 6.952592 2.535355 3.122780 4.963836 6.155105 0.000000 4.842955 5.712648 2.604131 4.745119 1.020389 4.026844 2.101125 2.501523 6.212060 4.559862 3.336310 2.365303 6.829271 2.589836 7.598083 3.605867 2.444979 6.760374 6.533978 3.686156 2.981720 6.903428 0.000000 5.624449 4.973552 3.293570 4.761708 1.016850 4.533261 2.065306 3.828401 6.238441 4.056746 2.623822 4.004900 6.904052 4.328401 7.908616 4.890010 3.701724 6.529762 6.774071 2.463573 4.430882 6.770179 1.748197 0.000000 5.857022 8.353513 4.579235 6.815753 4.295935 5.683125 4.929194 3.538638 8.036340 7.141100 6.230913 2.143263 8.325096 1.094770 8.610572 4.095976 3.778506 8.887094 8.100550 6.757413 2.483628 8.569621 3.312372 4.963838 0.000000 5.472040 7.994774 4.043087 6.434163 3.678126 5.258793 4.397361 2.805603 7.724232 6.744416 5.780176 2.149234 8.345182 1.098333 8.775972 3.445120 2.497164 8.462781 7.693225 6.330273 3.121968 8.686201 2.738970 4.397829 1.867763 0.000000 4.709024 5.364765 6.065470 4.458073 7.943994 4.898341 6.705012 6.940207 3.537202 5.305685 6.385808 7.322337 2.142680 8.645369 1.096065 6.571925 7.913187 4.186759 3.762620 7.153474 6.605654 2.488286 8.247783 8.553900 9.073452 9.432286 0.000000 3.454607 5.337878 5.340074 3.827907 7.531018 3.999432 6.253171 6.047142 2.793863 5.044566 6.133263 6.690780 2.142766 8.020613 1.096744 5.463148 6.931322 3.604843 2.468739 7.069081 6.176056 3.118793 7.791042 8.270425 8.596826 8.670015 1.869847 0.000000 C10H13N3O2 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 0 0 0 0 194.12589999999994 AuxInfo=1/0/N:14,15,12,13,8,9,11,7,10,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:28O1O1NNNC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s3s4;s3s5;s3;s4;s2s4;s7s10;s8;s9;s12;s13;s8;s8;s9;s9;s11;s12;s13;s5;s5;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9669469 0.4048819 0.3119130 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= 6786 NPrTT= 34807 LenC2= 6249 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.81D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -702.270533512863 -701.757982484687 0.512551028176 -702.386968017516 -0.628985532829 -702.650588841903 -0.263620824387 -702.652069691447 -0.001480849544 -702.660148522133 -0.008078830685 -702.661054854268 -0.000906332135 -702.661154450552 -0.000099596284 -702.661178239664 -0.000023789112 -702.661179900977 -0.000001661313 -702.661107423701 0.000072477276 -702.661107541613 -0.000000117913 -702.661107686293 -0.000000144679 -702.661107786383 -0.000000100090 -702.661107804343 -0.000000017960 -702.661107805911 -0.000000001568 -702.661107805986 -0.000000000075 -702.661107806000 -0.000000000014 -702.661107806010 -0.000000000010 -702.661107806 19 6.993149699205e+02 -3.611986743475e+03 1.223488845637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094559. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 3.94D+02 1.36D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 1.59D+02 2.15D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 5.67D-01 7.67D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 2.77D-04 1.84D-03. 57 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 3.70D-08 2.18D-05. 8 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 2.68D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 5.85D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.425 -0.920 141.453 -0.077 3.327 84.885 348.112 -23.113 285.547 -1.870 19.795 135.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.800S 2017-06-13T09:29:31.000+02:00 -18.74737 -18.72655 -14.07200 -14.04930 -14.04090 -10.04228 -10.01681 -10.00013 -9.96123 -9.93982 -9.92906 -9.92599 -9.90232 -9.90071 -9.88955 -0.98511 -0.93839 -0.91772 -0.85947 -0.84274 -0.75207 -0.71607 -0.70007 -0.65533 -0.63956 -0.59506 -0.58501 -0.54038 -0.53400 -0.50379 -0.49358 -0.48019 -0.45854 -0.44088 -0.43639 -0.41395 -0.41337 -0.39567 -0.38775 -0.38028 -0.37365 -0.36074 -0.34770 -0.34481 -0.34266 -0.33282 -0.32094 -0.30430 -0.26696 -0.24947 -0.23910 -0.22720 -0.22235 -0.20003 -0.19323 -0.06236 -0.05111 -0.03103 -0.02270 0.04131 0.06086 0.06929 0.09048 0.09692 0.10049 0.10854 0.11242 0.11944 0.12375 0.12979 0.13346 0.14276 0.15454 0.16289 0.17193 0.17522 0.18597 0.19416 0.19835 0.22068 0.22357 0.23350 0.24064 0.24400 0.25516 0.27085 0.27651 0.28311 0.28975 0.29612 0.30172 0.31144 0.31611 0.32407 0.32832 0.34462 0.34574 0.35719 0.36769 0.37345 0.38059 0.39215 0.40142 0.40388 0.42050 0.43613 0.44869 0.46061 0.46965 0.47410 0.48776 0.49163 0.50768 0.52365 0.52534 0.53401 0.55534 0.55989 0.57117 0.60748 0.63441 0.65856 0.67060 0.69377 0.72320 0.73997 0.77241 0.79400 0.80274 0.82100 0.83725 0.85101 0.85860 0.86848 0.88571 0.89981 0.91183 0.93237 0.98358 1.00138 1.00254 1.03194 1.04467 1.08047 1.09466 1.10616 1.11858 1.14137 1.16216 1.16630 1.19464 1.20282 1.28810 1.29958 1.32593 1.35835 1.42288 1.51020 1.53707 1.68461 1.73979 22.28914 22.39693 22.41072 22.41916 22.52139 22.56899 22.59621 22.65148 22.69232 22.70236 31.45402 31.49403 31.52438 41.54935 41.58462 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 25 26 27 28 O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.281945 -0.276272 -0.251839 -0.213076 -0.658407 0.255685 0.462776 -0.474400 -0.429066 0.223775 -0.472492 -0.038422 -0.027299 -0.588129 -0.559339 0.286986 0.245526 0.254263 0.235418 0.240010 0.254280 0.249254 0.344129 0.325628 0.229564 0.226510 0.212410 0.224473 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 O O N N N C C C C C C C C C C -0.281945 -0.276272 -0.251839 -0.213076 0.011350 0.255685 0.462776 0.058112 0.060615 0.223775 -0.232482 0.215857 0.221955 -0.132055 -0.122456 0.00000 2.64081102e+00 1.46135954e-02 4.08239983e-01 1.89424827e+02 -9.19938041e-01 1.41453300e+02 -7.66505998e-02 3.32684427e+00 8.48849923e+01 -7.7952 -3.5645 -0.0003 0.0004 0.0008 5.3572 35.6442 46.4558 62.0517 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 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|A|A|A|A|A|A|A|A|A|A|A|A 35.5991 46.3214 62.0375 80.2967 96.8196 101.5891 161.9065 184.0264 195.7517 277.8360 308.0038 314.1576 345.2262 361.8134 390.2983 400.8905 420.1071 451.1355 470.6770 515.3555 529.3689 596.8121 613.8957 632.9580 647.0530 672.1101 686.2873 720.2693 769.5882 787.0048 845.4959 903.9274 910.6405 931.4273 953.5247 958.7416 982.5565 1011.0184 1013.2581 1044.1350 1069.7325 1105.1534 1150.6788 1158.8825 1184.7325 1201.1873 1262.6831 1279.5459 1281.4762 1291.1890 1314.6420 1332.3882 1339.4277 1363.6171 1425.1776 1427.1864 1440.6677 1449.3354 1487.7561 1568.6145 1624.4610 1640.7701 1647.8179 1658.6844 1661.2857 2992.5485 3033.0413 3053.4710 3086.9052 3090.0062 3105.8040 3114.0003 3122.7359 3196.1132 3199.9209 3201.6235 3508.7746 3667.0237 3.8908 3.8555 5.5699 2.9286 3.8222 2.6952 4.0857 3.8784 3.6470 3.0455 3.7410 3.9562 3.4817 3.6668 2.7904 2.3422 4.0536 1.3172 2.5021 2.6099 1.1956 3.6818 2.3000 2.8626 3.8998 3.2393 3.5625 5.8191 3.0935 2.0882 2.3263 1.8649 1.5556 2.2049 1.3473 1.3387 2.2758 1.1379 1.2091 1.9209 2.9865 1.7663 2.4733 2.4485 5.5592 2.6995 1.7013 1.3564 1.3291 1.5759 1.5911 1.6713 1.2849 1.8241 1.1641 1.1935 1.1404 1.1865 3.2650 7.3914 2.6658 2.3841 3.9045 4.0678 4.6800 1.0584 1.0606 1.1025 1.0614 1.0599 1.0985 1.0941 1.0984 1.0928 1.1148 1.1134 1.0492 1.1005 0.0029 0.0049 0.0126 0.0111 0.0211 0.0164 0.0631 0.0774 0.0823 0.1385 0.2091 0.2301 0.2445 0.2828 0.2504 0.2218 0.4215 0.1579 0.3266 0.4084 0.1974 0.7726 0.5107 0.6757 0.9620 0.8621 0.9886 1.7787 1.0795 0.7621 0.9798 0.8978 0.7601 1.1270 0.7217 0.7250 1.2945 0.6853 0.7314 1.2338 2.0135 1.2710 1.9294 1.9375 4.5973 2.2948 1.5982 1.3084 1.2859 1.5480 1.6201 1.7481 1.3582 1.9984 1.3931 1.4323 1.3946 1.4685 4.2579 10.7154 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