Gaussian 09 GINC-KIMIK2033 CBGUSER 000134792 EM64L-G09RevD.01 11-Jul-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 208.1325999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11730.inp" -scrdir="/scratch/" chk=000134792.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 000134792 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 5 6 5 9 11 6 10 16 8 10 11 9 12 13 17 18 19 14 20 15 21 15 22 23 24 25 26 1.2523 1.2369 1.4507 1.3766 1.3691 1.3258 1.4464 1.4739 1.4229 1.4769 1.376 1.3966 1.409 1.3993 1.1001 1.1013 1.0825 1.3996 1.0862 1.3978 1.0849 1.3933 1.0869 1.0871 1.0976 1.0974 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 6 10 1 2 8 8 10 7 7 9 3 3 8 4 4 4 7 7 17 3 3 7 8 8 14 9 9 15 12 12 15 13 13 14 4 4 4 24 24 25 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 11 11 10 16 16 3 4 10 11 11 9 12 12 8 13 13 7 17 18 17 18 18 7 19 19 14 20 20 15 21 21 15 22 22 14 23 23 24 25 26 25 26 26 125.6941 124.1256 110.1803 115.0101 110.9713 110.2969 115.5986 110.9067 126.5192 107.7179 125.7628 107.0679 134.1644 118.7677 107.1128 130.2294 122.6578 112.8729 111.8894 111.0824 110.0908 106.8777 103.5133 107.9211 121.8715 130.2072 119.2023 121.0396 119.758 117.5516 121.8539 120.5945 120.7774 119.521 119.7016 121.0431 119.4042 119.5527 110.6601 112.2967 111.1228 108.0514 106.0762 108.3832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 9 11 5 5 11 11 5 5 9 9 10 16 6 6 6 16 16 16 6 6 6 10 10 10 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 12 12 7 7 9 9 3 3 8 8 8 8 20 20 9 9 21 21 12 12 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 5 5 9 9 9 9 11 11 11 11 6 6 10 10 10 10 10 10 16 16 16 16 16 16 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 1 1 8 13 8 13 7 19 7 19 2 2 7 17 18 7 17 18 24 25 26 24 25 26 9 12 9 12 4 17 18 4 17 18 3 19 3 19 3 13 3 13 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -179.9341 0.0106 179.9426 -0.053 -0.0086 179.9958 -179.9361 0.182 0.016 -179.8658 83.9342 -149.9979 -140.2974 94.8625 -20.2746 93.2882 -31.5518 -146.6889 56.1411 -64.6929 173.7179 -175.2131 63.9529 -57.6363 179.9816 -0.0256 0.0116 -179.9957 90.0274 -144.1589 -32.3826 -90.0078 35.8059 147.5822 -0.0168 179.8518 -179.9871 -0.1185 -0.0019 179.9941 -179.996 0.0 179.9867 -0.038 -0.0213 179.9541 -179.9869 0.0053 0.0181 -179.9897 0.0244 179.9977 -179.9513 0.022 -0.015 179.99 179.9926 -0.0024 -0.0059 179.9891 -179.9792 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 35346 LenC2= 6192 LenP2D= 21093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00812 0.01116 0.01124 0.01637 0.01782 0.01959 0.02032 0.02045 0.02069 0.02092 0.02108 0.02133 0.02138 0.02154 0.02258 0.02448 0.03587 0.03779 0.06285 0.06763 0.07313 0.07624 0.10028 0.13456 0.15688 0.15893 0.15957 0.15997 0.16000 0.16006 0.16015 0.16154 0.21996 0.22360 0.22600 0.23758 0.23984 0.24527 0.24848 0.24995 0.25350 0.27554 0.33565 0.33827 0.33898 0.34015 0.34021 0.34213 0.35138 0.35173 0.35302 0.35399 0.35634 0.35664 0.36084 0.38094 0.39338 0.39810 0.40565 0.41617 0.44111 0.44313 0.45465 0.45811 0.46496 0.46624 0.50272 0.50362 0.59006 0.82416 0.87627 RFO step: Lambda=-7.04825752D-07. 1 2 3 0.00162392 0.00000156 0.00000000 0.00000114 0.00000011 0.00000011 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 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 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 D61 D62 2.41341 2.43838 2.67805 2.69414 2.67483 2.61107 2.81872 2.77373 2.77875 2.84546 2.62298 2.70183 2.67360 2.65194 2.08748 2.09246 2.05408 2.67116 2.07035 2.67421 2.06523 2.68671 2.06958 2.06969 2.08043 2.08975 2.08740 2.12351 2.24654 1.91314 2.14466 2.02531 2.11322 1.97254 2.00955 2.19656 1.88271 2.20391 1.87263 2.32648 2.08404 1.86168 2.27034 2.15114 1.96871 1.88280 1.83806 1.93067 1.93530 1.90488 1.89463 2.09681 2.29167 2.06067 2.10976 2.11275 2.03368 2.12304 2.12646 2.11875 2.08448 2.07996 2.11808 2.08100 2.08410 1.88013 1.93280 1.92942 1.90984 1.91215 1.89938 -3.14063 0.00089 -3.14059 -0.00687 0.00106 3.13478 3.14110 0.01117 -0.00056 -3.13049 0.02979 -3.10996 -1.89056 2.25501 0.22244 1.24910 -0.88851 -2.92108 0.02394 -2.06398 2.11270 -3.11585 1.07942 -1.02709 3.13793 0.00630 0.00082 -3.13081 1.24019 -2.93245 -0.81651 -1.90670 0.20385 2.31979 -0.00017 3.12800 -3.13725 -0.00908 -0.00113 -3.13553 3.13213 -0.00226 3.13343 -0.00421 0.00276 -3.13488 -3.13333 0.00618 -0.00075 3.13876 -0.00038 -3.14084 3.13725 -0.00321 0.00320 -3.14123 -3.13630 0.00245 -0.00272 -3.14147 3.13774 -0.00101 0.00010 -0.00049 -0.00007 -0.00002 -0.00003 0.00034 -0.00009 -0.00014 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00007 0.00021 0.00009 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00011 -0.00003 -0.00003 -0.00002 0.00015 0.00001 0.00006 0.00003 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00011 -0.00009 0.00008 -0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00008 -0.00002 0.00002 -0.00009 0.00008 -0.00006 0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00014 0.00003 0.00003 -0.00006 -0.00011 -0.00003 -0.00001 -0.00001 0.00000 0.00008 0.00000 0.00008 -0.00012 0.00005 -0.00012 0.00005 0.00016 -0.00052 -0.00121 -0.00113 -0.00106 -0.00050 -0.00042 -0.00035 0.00094 0.00091 0.00091 0.00028 0.00025 0.00025 0.00000 0.00005 -0.00018 -0.00014 0.00035 0.00030 0.00022 0.00056 0.00052 0.00043 0.00019 -0.00001 0.00000 -0.00020 0.00011 0.00004 0.00007 0.00000 -0.00006 -0.00007 -0.00001 -0.00002 -0.00009 -0.00005 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00009 -0.00062 -0.00021 -0.00002 -0.00004 0.00065 -0.00031 -0.00047 -0.00004 -0.00005 0.00001 -0.00009 0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00010 -0.00028 0.00038 0.00059 0.00022 -0.00039 -0.00003 0.00042 0.00003 -0.00009 0.00006 0.00000 0.00005 -0.00004 -0.00024 0.00029 0.00004 0.00007 -0.00002 -0.00014 0.00000 -0.00009 0.00009 0.00000 0.00009 -0.00009 -0.00001 0.00004 -0.00004 -0.00005 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00029 -0.00001 0.00014 -0.00007 -0.00026 -0.00008 0.00014 0.00037 0.00057 0.00060 0.00038 0.00041 -0.00022 0.00011 -0.00002 0.00032 -0.00005 0.00075 -0.00104 -0.00118 -0.00117 -0.00188 -0.00202 -0.00201 -0.00246 -0.00254 -0.00252 -0.00168 -0.00176 -0.00174 0.00088 0.00046 0.00058 0.00015 0.00061 0.00087 0.00073 0.00097 0.00122 0.00108 -0.00035 -0.00073 -0.00065 -0.00103 -0.00058 -0.00061 -0.00022 -0.00025 0.00055 0.00077 0.00008 0.00030 0.00028 -0.00009 0.00032 -0.00005 0.00000 0.00015 -0.00021 -0.00007 -0.00023 -0.00041 0.00014 -0.00004 0.00007 0.00026 -0.00007 0.00011 0.00007 -0.00073 -0.00024 -0.00005 -0.00006 0.00080 -0.00029 -0.00041 -0.00001 0.00000 0.00000 -0.00008 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00011 -0.00032 0.00043 0.00048 0.00013 -0.00030 -0.00007 0.00037 0.00004 -0.00006 0.00002 0.00000 0.00003 -0.00002 -0.00017 0.00027 0.00006 -0.00002 0.00006 -0.00020 0.00003 -0.00012 0.00009 0.00002 0.00011 -0.00012 -0.00001 0.00005 -0.00005 -0.00005 0.00005 0.00000 0.00004 -0.00005 0.00002 0.00043 0.00002 0.00017 -0.00013 -0.00037 -0.00012 0.00013 0.00035 0.00056 0.00068 0.00038 0.00049 -0.00033 0.00017 -0.00014 0.00037 0.00010 0.00023 -0.00226 -0.00231 -0.00224 -0.00238 -0.00243 -0.00236 -0.00152 -0.00163 -0.00161 -0.00140 -0.00151 -0.00149 0.00088 0.00050 0.00040 0.00002 0.00096 0.00117 0.00095 0.00153 0.00174 0.00152 -0.00016 -0.00074 -0.00065 -0.00123 -0.00047 -0.00057 -0.00015 -0.00026 0.00049 0.00069 0.00007 0.00028 0.00020 -0.00013 0.00032 -0.00001 0.00002 0.00014 -0.00019 -0.00007 -0.00022 -0.00040 0.00011 -0.00006 0.00006 0.00023 -0.00006 0.00012 2.41348 2.43765 2.67781 2.69408 2.67477 2.61187 2.81843 2.77331 2.77874 2.84546 2.62298 2.70174 2.67363 2.65196 2.08748 2.09247 2.05408 2.67113 2.07033 2.67419 2.06523 2.68670 2.06957 2.06969 2.08046 2.08976 2.08741 2.12348 2.24656 1.91314 2.14455 2.02499 2.11365 1.97302 2.00968 2.19625 1.88264 2.20428 1.87266 2.32642 2.08406 1.86167 2.27037 2.15112 1.96854 1.88306 1.83813 1.93064 1.93536 1.90468 1.89465 2.09669 2.29176 2.06069 2.10986 2.11262 2.03367 2.12310 2.12641 2.11870 2.08453 2.07996 2.11812 2.08094 2.08412 1.88055 1.93282 1.92959 1.90971 1.91177 1.89926 -3.14049 0.00124 -3.14003 -0.00620 0.00145 3.13528 3.14077 0.01134 -0.00069 -3.13012 0.02989 -3.10974 -1.89282 2.25271 0.22021 1.24672 -0.89095 -2.92345 0.02242 -2.06561 2.11108 -3.11724 1.07791 -1.02858 3.13881 0.00680 0.00122 -3.13079 1.24115 -2.93128 -0.81556 -1.90517 0.20559 2.32131 -0.00033 3.12726 -3.13790 -0.01031 -0.00161 -3.13610 3.13198 -0.00251 3.13392 -0.00351 0.00283 -3.13460 -3.13313 0.00604 -0.00043 3.13875 -0.00036 -3.14070 3.13707 -0.00327 0.00298 3.14155 -3.13619 0.00238 -0.00266 -3.14123 3.13768 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000490 0.000060 0.008827 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.839743e-07 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 1 2 3 3 3 4 4 4 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 5 6 5 9 11 6 10 16 8 10 11 9 12 13 17 18 19 14 20 15 21 15 22 23 24 25 26 1.2771 1.2903 1.4172 1.4257 1.4155 1.3817 1.4916 1.4678 1.4705 1.5058 1.388 1.4297 1.4148 1.4033 1.1046 1.1073 1.087 1.4135 1.0956 1.4151 1.0929 1.4217 1.0952 1.0952 1.1009 1.1058 1.1046 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 6 6 10 1 2 8 8 10 7 7 9 3 3 8 4 4 4 7 7 17 3 3 7 8 8 14 9 9 15 12 12 15 13 13 14 4 4 4 24 24 25 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 11 11 10 16 16 3 4 10 11 11 9 12 12 8 13 13 7 17 18 17 18 18 7 19 19 14 20 20 15 21 21 15 22 22 14 23 23 24 25 26 25 26 26 121.6679 128.7172 109.6149 122.8798 116.0415 121.0786 113.0183 115.1389 125.8534 107.8712 126.2749 107.2936 133.2974 119.4068 106.6662 130.081 123.2513 112.7987 107.8763 105.3133 110.6191 110.8845 109.1416 108.5541 120.1385 131.3032 118.0679 120.8802 121.0516 116.5211 121.6414 121.8373 121.3954 119.4317 119.1729 121.3571 119.2323 119.4104 107.7232 110.7412 110.5478 109.4257 109.5579 108.8264 -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 = 0.0002|-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 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 D61 9 11 5 5 11 11 5 5 9 9 10 16 6 6 6 16 16 16 6 6 6 10 10 10 10 10 11 11 8 8 8 11 11 11 8 8 10 10 7 7 12 12 7 7 9 9 3 3 8 8 8 8 20 20 9 9 21 21 12 12 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 5 5 9 9 9 9 11 11 11 11 6 6 10 10 10 10 10 10 16 16 16 16 16 16 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 1 1 8 13 8 13 7 19 7 19 2 2 7 17 18 7 17 18 24 25 26 24 25 26 9 12 9 12 4 17 18 4 17 18 3 19 3 19 3 13 3 13 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -179.9448 0.0509 -179.9427 -0.3937 0.0609 179.6099 179.9719 0.64 -0.032 -179.3639 1.7067 -178.1877 -108.3212 129.2027 12.745 71.5681 -50.908 -167.3657 1.3716 -118.2572 121.0485 -178.5249 61.8463 -58.848 179.7899 0.3607 0.047 -179.3822 71.0576 -168.017 -46.7824 -109.2459 11.6795 132.9141 -0.0095 179.2213 -179.751 -0.5202 -0.065 -179.6524 179.4581 -0.1293 179.5324 -0.241 0.158 -179.6154 -179.5264 0.354 -0.043 179.8374 -0.0217 -179.9567 179.7513 -0.1837 0.1833 180.0205 -179.6968 0.1404 -0.1559 -179.9929 179.7792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.663027 0.000000 2.289641 5.812703 0.000000 5.906216 2.111430 4.411015 0.000000 1.252266 7.195561 1.450681 5.681604 0.000000 7.219167 1.236901 5.619085 1.325827 6.943605 0.000000 4.098785 3.798443 2.219726 2.436001 3.618530 3.531693 0.000000 4.495815 4.090153 2.230917 3.378399 3.640412 4.243643 1.422914 0.000000 3.586429 5.383189 1.376644 4.461110 2.515956 5.479725 2.267505 1.396565 0.000000 5.271166 2.896810 3.651519 1.446415 4.987521 2.339114 1.476928 2.589831 3.703231 0.000000 2.759842 5.012845 1.369138 3.332769 2.491495 4.591328 1.375963 2.260452 2.251692 2.539675 0.000000 5.845983 3.852919 3.557491 3.906778 4.892656 4.385840 2.608391 1.409010 2.414482 3.288233 3.655184 0.000000 4.361078 6.300273 2.518262 5.684143 3.128749 6.593832 3.611741 2.453101 1.399346 4.987893 3.621630 2.830355 0.000000 6.346985 5.028954 4.121470 5.240459 5.227278 5.695603 3.812472 2.422507 2.763984 4.666730 4.612678 1.399610 2.429805 0.000000 5.726810 6.124361 3.722861 5.985955 4.509823 6.659840 4.193849 2.800231 2.391966 5.355533 4.597175 2.428189 1.397799 1.393344 0.000000 5.761021 3.354013 4.809709 1.473923 5.840371 2.308475 3.223109 4.414195 5.235011 2.396585 3.594031 5.200825 6.541115 6.500001 7.068815 0.000000 5.258538 3.732802 4.010548 2.118693 5.195534 2.921630 2.123170 3.404300 4.337245 1.100122 2.741019 4.225131 5.679007 5.577168 6.177997 2.480858 0.000000 6.071083 2.692478 4.251902 2.109762 5.651805 2.440935 2.082970 2.714897 4.005850 1.101339 3.332912 2.975832 5.136968 4.355427 5.251955 3.298798 1.729003 0.000000 2.523093 5.553774 2.147424 3.624484 2.768913 4.915398 2.233406 3.324268 3.274991 2.961354 1.082486 4.701298 4.599606 5.694219 5.650731 3.450620 2.805798 3.889325 0.000000 6.664950 3.104208 4.408857 3.621333 5.809045 3.782954 2.961831 2.177947 3.408722 3.130590 4.224896 1.086201 3.916406 2.155891 3.407563 5.045803 4.092914 2.546371 5.187137 0.000000 4.184777 7.313574 2.863948 6.567693 2.941461 7.553649 4.440592 3.439070 2.176616 5.878755 4.161091 3.915255 1.084915 3.412900 2.162071 7.288882 6.486270 6.114607 5.010004 5.001265 0.000000 7.432962 5.300025 5.206721 5.888973 6.305177 6.135636 4.737660 3.407597 3.850838 5.402476 5.644272 2.153906 3.409334 1.086871 2.150209 7.234532 6.339035 4.935485 6.720914 2.474283 4.303479 0.000000 6.480734 7.052572 4.645471 7.036826 5.233678 7.665513 5.278573 3.887295 3.381753 6.436288 5.622869 3.407991 2.151215 2.148807 1.087100 8.125681 7.259995 6.294783 6.656723 4.296261 2.483742 2.468054 0.000000 6.458725 3.513562 5.578012 2.125717 6.546591 2.574112 4.113958 5.161388 5.955000 3.354870 4.470153 5.837980 7.185572 7.075863 7.660132 1.097574 3.555423 4.167898 4.332004 5.639339 7.916461 7.750274 8.679594 0.000000 6.233166 3.863281 5.435626 2.145722 6.433117 2.661051 3.778580 5.078234 5.937719 2.717243 4.114894 5.862788 7.291392 7.217901 7.830484 1.097409 2.376313 3.494522 3.806155 5.625268 8.042803 7.936226 8.906816 1.776357 0.000000 4.788037 4.164620 4.127270 2.129648 4.984279 3.252835 2.995775 4.233346 4.783089 2.649312 2.946270 5.252806 6.106878 6.469954 6.826859 1.095215 2.658811 3.714163 2.621058 5.322589 6.732413 7.318781 7.873274 1.752117 1.778171 0.000000 0.7186562 0.4097220 0.2715639 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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|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|V|V -18.82196 -18.80584 -14.14003 -14.12440 -14.09449 -14.06162 -9.96480 -9.95793 -9.95084 -9.94096 -9.93454 -9.92506 -9.92248 -9.91899 -9.91670 -9.91430 -1.10661 -1.08807 -0.95378 -0.92014 -0.80343 -0.77555 -0.72225 -0.70067 -0.68824 -0.68439 -0.63100 -0.59144 -0.56364 -0.54386 -0.52887 -0.49110 -0.47890 -0.47391 -0.46244 -0.45767 -0.44745 -0.44471 -0.42160 -0.40451 -0.40128 -0.39386 -0.38504 -0.38250 -0.37839 -0.36139 -0.35494 -0.35044 -0.33153 -0.32186 -0.32072 -0.27640 -0.23353 -0.23145 -0.21634 -0.21519 -0.19154 -0.13868 -0.13132 -0.06513 -0.02295 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0.00646 -0.00148 0.03422 -0.00994 0.00207 -0.04726 -0.01979 0.00846 -0.12588 -0.04638 -0.14787 0.02662 -0.00170 0.00246 0.00822 -0.00518 0.00951 0.00325 0.02367 0.00106 -0.03689 -0.01815 -0.08446 -0.04631 -0.04146 -0.08084 0.20125 -0.34060 -0.48656 0.65535 0.11310 0.36238 -0.10415 -0.25726 0.06810 -0.27944 -0.39473 1.03848 -0.82649 -0.40698 -0.18968 0.16756 1.08376 -0.34683 -0.21467 0.32871 0.20107 0.59199 0.18226 -0.71603 -0.47964 0.07578 -0.13867 -0.01438 -0.33250 0.05084 0.13997 -0.08823 0.00600 -0.61429 -0.16215 -0.22261 -0.14220 -0.29026 0.12629 -0.31259 0.18685 0.03236 0.00517 0.32643 0.10032 0.08549 -0.37339 0.22630 0.31976 -0.02660 0.11858 0.19702 0.28213 0.19123 -0.05804 -0.37094 -0.61653 0.29724 -0.04544 -0.34452 0.00798 0.03515 -0.18127 -0.69499 -0.03920 0.31589 0.32850 0.08556 -0.00935 -0.30966 -0.28547 0.42602 -0.30218 -0.87998 0.62898 -0.20499 -0.12367 -0.54978 -0.19359 -0.45108 -0.20924 -0.10934 -0.20085 0.88066 -0.26807 -0.48758 0.27164 -0.83982 -0.17246 2.66258 0.16862 0.33140 0.14753 -0.09714 -0.07579 -0.09290 0.34754 -0.18471 0.39674 0.17269 -0.02942 -0.41325 -0.03165 -0.00958 -0.18326 -0.00124 -0.03295 0.05679 -0.03811 0.00535 -0.01852 0.01119 -0.00060 -0.00339 -0.03015 0.02744 -0.00453 -0.04617 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13271 0.85890 0.99303 0.91877 1.34339 0.96130 1.00045 0.44131 0.18678 0.36041 1.13268 0.85891 0.99170 0.91190 1.37310 1.01900 0.92271 0.46439 0.19792 0.31962 1.15932 0.83070 0.84939 0.71296 0.98101 0.99300 1.08896 0.09752 0.09460 0.38717 1.15938 0.83065 0.86121 0.66478 0.98239 0.98208 1.07918 0.09945 0.07984 0.28183 1.16057 0.82947 0.96919 0.87218 0.99137 0.87933 0.78950 0.22030 -0.00397 0.22514 1.16026 0.82972 0.95273 0.84151 1.09168 0.89103 0.77766 0.19881 -0.00058 0.20151 1.17427 0.81384 0.75632 0.32786 0.91068 0.91203 0.81090 -0.19741 -0.15278 0.19652 1.17423 0.81377 0.75456 0.43943 0.90243 0.94223 0.82146 -0.09462 -0.06139 0.19510 1.17422 0.81384 0.76246 0.25832 0.96866 0.81753 0.85785 -0.07730 -0.04383 0.18166 1.17417 0.81413 0.72628 0.72279 0.87298 0.98988 0.83854 0.09891 0.27961 0.10244 1.17423 0.81408 0.75088 0.52616 0.82057 0.98894 0.83638 0.10262 0.20706 0.22732 1.17434 0.81399 0.75180 0.55899 0.94292 0.91564 0.76898 0.17893 0.05586 0.23299 1.17431 0.81409 0.75037 0.53298 0.93604 0.92255 0.78326 0.16826 0.05501 0.22228 1.17437 0.81411 0.75554 0.51692 0.90757 0.94823 0.77149 -0.01967 0.15633 0.22307 1.17437 0.81413 0.75604 0.51742 0.92761 0.92607 0.77174 0.06348 0.02157 0.23177 1.17423 0.81427 0.73838 0.68736 0.95701 0.78841 0.95865 0.20806 0.09479 0.22264 0.51451 0.24337 0.51169 0.23357 0.50953 0.17845 0.51743 0.22734 0.51587 0.21612 0.51868 0.24316 0.51852 0.24319 0.51245 0.22722 0.51236 0.25363 0.51225 0.23841 0.4307 0.3169 1.4087 1.5067 -102.8468 -91.0217 -91.6736 20.6100 3.6289 -0.4771 -7.6661 4.1590 3.5071 20.6100 3.6289 -0.4771 -65.8151 -47.1130 -1.9401 17.3200 1.6757 -0.3370 6.0528 7.2614 1.8992 -13.3266 -3275.0824 -1744.8801 -199.0723 182.5029 1.9449 116.1237 11.0341 -12.4520 -2.0391 -837.8155 -509.0883 -334.7449 0.8650 4.5357 -24.9669 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.800997 0.000000 2.248291 5.817807 0.000000 6.233449 2.255859 4.592785 0.000000 1.277121 7.232088 1.417164 5.911250 0.000000 7.447253 1.290334 5.615301 1.381720 6.983988 0.000000 4.141455 3.670985 2.276061 2.496555 3.659391 3.502520 0.000000 4.521701 3.819164 2.290394 3.304590 3.645535 3.889191 1.470451 0.000000 3.578950 5.243179 1.425676 4.503580 2.482402 5.224905 2.335879 1.429746 0.000000 5.367031 2.741173 3.739155 1.491602 5.074274 2.524232 1.505754 2.650135 3.794609 0.000000 2.802786 5.030244 1.415459 3.549121 2.553666 4.732252 1.388021 2.311172 2.321840 2.582064 0.000000 5.877012 3.358044 3.628863 3.666342 4.900887 3.731488 2.649023 1.414806 2.456070 3.328121 3.707234 0.000000 4.336263 6.121354 2.564824 5.680153 3.076111 6.208816 3.687004 2.492758 1.403344 5.085107 3.695759 2.894498 0.000000 6.357461 4.570970 4.184417 5.014388 5.210860 4.983987 3.861118 2.425210 2.781909 4.720101 4.670671 1.413518 2.473433 0.000000 5.718002 5.810437 3.778480 5.864333 4.473086 6.077394 4.259508 2.820068 2.396977 5.435605 4.666870 2.472492 1.415130 1.421743 0.000000 6.164274 3.579097 4.881009 1.467792 6.015304 2.417501 3.229285 4.125479 5.041951 2.576751 3.844626 4.686291 6.224156 5.918925 6.578294 0.000000 5.300707 3.583907 4.082273 2.111085 5.269068 3.264108 2.158477 3.534931 4.472521 1.104645 2.726129 4.376017 5.837132 5.744631 6.351300 2.778230 0.000000 6.125073 2.229600 4.366866 2.079261 5.733106 2.547835 2.163815 2.903330 4.184782 1.107281 3.362540 3.208394 5.347920 4.592944 5.485821 3.435305 1.802350 0.000000 2.587699 5.686732 2.174862 3.971979 2.852460 5.279836 2.258266 3.383419 3.341330 3.022608 1.086970 4.761795 4.667929 5.757195 5.720035 4.027339 2.750707 3.882713 0.000000 6.701870 2.398471 4.479306 3.276785 5.825222 3.002250 2.988350 2.189310 3.457659 3.144765 4.264613 1.095584 3.990061 2.189961 3.467898 4.477924 4.233176 2.785429 5.237684 0.000000 4.141166 7.190257 2.899066 6.609709 2.876695 7.223686 4.515544 3.484420 2.184695 5.978609 4.233966 3.987344 1.092875 3.471502 2.197411 7.027684 6.632551 6.310304 5.073157 5.082909 0.000000 7.450935 4.772326 5.278417 5.614765 6.294766 5.325459 4.794891 3.420594 3.876871 5.460642 5.710665 2.172283 3.454359 1.095174 2.176861 6.579855 6.525491 5.191596 6.793410 2.516831 4.364669 0.000000 6.477412 6.733186 4.709806 6.908465 5.204061 7.039941 5.352932 3.915104 3.395489 6.522978 5.703969 3.454917 2.171615 2.179493 1.095232 7.597746 7.445420 6.536494 6.736735 4.360671 2.526638 2.493410 0.000000 7.121802 3.703250 5.779959 2.085728 6.909370 2.417393 4.149730 4.827318 5.785752 3.468435 4.855674 5.145885 6.846958 6.293895 7.044791 1.100916 3.770431 4.159445 5.097732 4.817098 7.675200 6.821157 8.004593 0.000000 6.289528 4.234510 5.313373 2.127671 6.354756 3.147644 3.713685 4.856057 5.708591 2.892848 4.111967 5.556184 6.982060 6.842600 7.456800 1.105847 2.652256 3.768575 4.009047 5.343823 7.732590 7.545592 8.503772 1.801311 0.000000 5.350557 4.228032 4.168189 2.124312 5.186079 3.161884 2.974895 3.764944 4.418226 2.868429 3.311706 4.507197 5.560655 5.611067 6.057335 1.104605 3.125672 3.862627 3.524025 4.554418 6.264404 6.373461 7.052170 1.801763 1.797617 0.000000 0.7365984 0.4039894 0.2800448 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= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 35346 LenC2= 6205 LenP2D= 21146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.023399670089 -754.992866731551 0.030532938537 -752.551781307567 2.441085423984 -754.551984115110 -2.000202807543 -754.786952690453 -0.234968575343 -755.293763287620 -0.506810597167 -755.301358750085 -0.007595462464 -755.345503808079 -0.044145057994 -755.353884530218 -0.008380722139 -755.356831566446 -0.002947036228 -755.357004843494 -0.000173277048 -755.357052098684 -0.000047255190 -755.357070762517 -0.000018663833 -755.357072964081 -0.000002201564 -755.357043380960 0.000029583121 -755.357043219358 0.000000161602 -755.357043488874 -0.000000269516 -755.357043692133 -0.000000203260 -755.357043733931 -0.000000041798 -755.357043738060 -0.000000004129 -755.357043738261 -0.000000000201 -755.357043738309 -0.000000000048 -755.357043738320 -0.000000000011 -755.357043738354 -0.000000000034 -755.357043738 24 7.532772770460e+02 -3.858847392381e+03 1.302254522070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69435449e-01 1.24674729e-01 5.54217264e-01 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013740975 0.013688132 0.003840112 -0.000501782 -0.070048074 0.008628145 -0.022682630 0.048420053 -0.005486463 -0.041861282 0.079394743 -0.003629730 -0.021651481 -0.031931303 -0.006300034 0.076759755 -0.002321327 -0.020491353 0.013421907 0.016652846 0.006301839 0.006601327 -0.028789119 -0.000269838 -0.032486583 -0.022374571 -0.009746145 -0.028902427 -0.020578241 0.026823560 0.023636428 0.013657381 0.007365193 0.008729920 -0.000333052 0.002745283 -0.007305376 0.007234868 -0.001546609 0.014045087 -0.008073762 0.004244436 -0.015581135 -0.001106166 -0.004313481 0.008099241 0.008731468 -0.008982988 0.004580218 0.008763049 -0.000944017 0.005706183 -0.005706697 -0.003080208 -0.001566850 0.003292864 0.000751637 0.006279351 -0.001192178 0.000160938 -0.004814139 0.003378826 -0.001118525 0.001196516 -0.005429982 0.000013188 -0.004415349 -0.003081605 -0.001343482 0.002173241 -0.003213150 -0.001606035 0.003855050 0.003138421 0.006670268 -0.007056166 -0.002173425 0.001314309 0.079394743 0.020064178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.428789756255 -755.428808442859 -0.000018686604 -755.428802471955 0.000005970904 -755.428808806943 -0.000006334988 -755.428809001750 -0.000000194807 -755.428809035326 -0.000000033576 -755.428809037438 -0.000000002112 -755.428809038794 -0.000000001357 -755.428809038952 -0.000000000158 -755.428809038956 -0.000000000004 -755.428809039 10 7.520791446961e+02 -3.843994230494e+03 1.295648499613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V -18.810701 -18.788138 -14.138189 -14.122502 -14.100731 -14.086271 -9.968220 -9.966017 -9.962476 -9.953684 -9.950204 -9.935265 -9.929009 -9.924435 -9.922347 -9.920507 -1.071113 -1.050676 -0.932834 -0.894502 -0.798518 -0.771753 -0.718339 -0.697888 -0.688025 -0.685070 -0.629223 -0.587152 -0.562468 -0.535468 -0.524294 -0.482751 -0.475064 -0.467184 -0.459050 -0.452761 -0.442071 -0.440543 -0.419271 -0.406242 -0.398494 -0.389621 -0.382553 -0.378593 -0.372274 -0.363190 -0.351960 -0.335877 -0.328628 -0.319906 -0.316662 -0.276483 -0.244374 -0.231186 -0.222273 -0.214041 -0.198750 -0.138026 -0.103263 -0.068547 -0.033611 -0.007721 0.062955 0.068328 0.072598 0.079046 0.085948 0.089482 0.102403 0.105635 0.119926 0.126413 0.129081 0.139168 0.140740 0.147128 0.152530 0.153549 0.169152 0.185156 0.189351 0.198856 0.207612 0.217137 0.222856 0.239700 0.254228 0.255347 0.257756 0.266365 0.291841 0.300863 0.314010 0.322999 0.331765 0.333834 0.340445 0.346707 0.354970 0.357194 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1.557480 1.645620 1.760354 1.412939 1.876982 1.399077 1.974878 1.489890 1.602261 1.495031 1.438804 1.429509 1.264607 1.396584 1.507687 1.189633 1.620581 1.444301 1.388409 1.969012 1.723560 1.865550 1.475632 1.293462 1.351947 2.047881 1.352231 1.495708 2.569734 2.428672 2.299368 2.478722 1.496557 1.615955 1.840136 1.444644 2.222930 2.240479 1.495723 1.500272 1.592772 1.692483 1.823370 1.414216 1.388268 1.256064 1.416800 1.528865 1.352372 1.210260 2.196268 1.516977 2.326753 1.932537 1.446425 1.277929 1.540219 1.546338 1.387483 1.291005 2.069845 1.483846 1.603948 1.876490 1.637754 1.714501 1.935627 1.969035 1.863583 1.917954 1.641987 1.961781 1.465309 2.044920 2.584920 2.209171 1.770380 1.955374 1.662922 2.012502 2.249460 2.132119 2.333598 1.700030 2.346112 1.720495 2.312686 1.994384 2.160179 2.120485 2.276747 2.020195 2.272164 2.220101 2.803280 2.639314 2.134103 2.277359 2.716085 2.372062 2.305658 2.465574 2.406513 2.544707 2.162274 2.553687 2.635603 2.640893 2.566699 2.853456 2.739624 2.712503 2.706414 2.854140 2.892135 2.938126 2.850293 2.857589 2.764254 2.725600 2.667519 2.721687 2.755101 2.991711 2.633071 2.843425 3.387438 3.041247 3.098688 2.862769 3.333014 3.251477 3.430095 3.732562 3.167612 4.943007 4.779980 57.409793 57.407487 57.393172 57.406326 57.408437 57.400337 57.400752 57.399271 57.390992 57.382178 80.096724 80.077370 80.055334 80.071303 105.848322 105.848583 7.520791446961D+02 PT2293S 2017-07-11T14:13:41.000+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 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.197060 -0.191949 -0.194632 -0.020781 0.066922 0.055673 0.447780 0.112797 0.286596 -0.619737 -0.448244 -0.394455 -0.359158 -0.247970 -0.204212 -0.643787 0.242120 0.254741 0.312013 0.255223 0.268010 0.238155 0.238286 0.260333 0.234003 0.249333 0.00000 -14.08627 -9.96822 -9.96602 -9.96248 -9.95368 -9.95020 -9.93526 -9.92901 -9.92443 -9.92235 -9.92051 -1.07111 -1.05068 -0.93283 -0.89450 -0.79852 -0.77175 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V -18.81070 -18.78814 -14.13819 -14.12250 -14.10073 -14.08627 -9.96822 -9.96602 -9.96248 -9.95368 -9.95020 -9.93526 -9.92901 -9.92443 -9.92235 -9.92051 -1.07111 -1.05068 -0.93283 -0.89450 -0.79852 -0.77175 -0.71834 -0.69789 -0.68802 -0.68507 -0.62922 -0.58715 -0.56247 -0.53547 -0.52429 -0.48275 -0.47506 -0.46718 -0.45905 -0.45276 -0.44207 -0.44054 -0.41927 -0.40624 -0.39849 -0.38962 -0.38255 -0.37859 -0.37227 -0.36319 -0.35196 -0.33588 -0.32863 -0.31991 -0.31666 -0.27648 -0.24437 -0.23119 -0.22227 -0.21404 -0.19875 -0.13803 -0.10326 -0.06855 -0.03361 -0.00772 0.06296 0.06833 0.07260 0.07905 0.08595 0.08948 0.10240 0.10563 0.11993 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13274 0.85890 0.99188 0.92880 1.35201 0.94149 0.99956 0.46144 0.19810 0.36094 1.13271 0.85896 0.98618 0.93531 1.18393 1.05970 1.05913 0.42611 0.32042 0.31903 1.15939 0.83069 0.84916 0.73316 0.96119 0.98623 1.08354 0.09877 0.13605 0.38247 1.15946 0.83081 0.85426 0.66412 1.02847 0.95801 1.01244 0.26023 0.08272 0.19373 1.16057 0.82948 0.96810 0.87305 0.95986 0.89121 0.81087 0.20597 0.01116 0.22479 1.16051 0.82960 0.96414 0.83065 0.89676 0.81126 0.97475 0.23074 0.05651 0.18510 1.17435 0.81392 0.75279 0.39200 0.89277 0.89519 0.80596 -0.15915 -0.16170 0.18319 1.17431 0.81382 0.75003 0.49169 0.88566 0.92425 0.81591 -0.10453 -0.06443 0.19120 1.17431 0.81388 0.76132 0.31252 0.94915 0.79974 0.84915 -0.08156 -0.04292 0.17317 1.17422 0.81419 0.72435 0.73443 0.83775 0.98862 0.84371 0.07316 0.28378 0.11216 1.17432 0.81411 0.75205 0.53819 0.80175 0.97498 0.82928 0.10305 0.18995 0.23283 1.17437 0.81399 0.75159 0.58540 0.94618 0.90155 0.76609 0.18984 0.05016 0.21823 1.17434 0.81411 0.75053 0.54281 0.93398 0.90839 0.78500 0.16116 0.05778 0.21587 1.17441 0.81414 0.75521 0.53469 0.89561 0.93625 0.77071 -0.01369 0.15768 0.22015 1.17442 0.81416 0.75589 0.53517 0.91365 0.91260 0.77194 0.05354 0.03681 0.23425 1.17423 0.81442 0.73755 0.69220 0.96965 0.86204 0.86668 0.20393 0.12774 0.14245 0.51004 0.24842 0.49903 0.22436 0.50635 0.18208 0.50895 0.20331 0.51114 0.21990 0.51470 0.25115 0.51465 0.25184 0.50563 0.23155 0.50917 0.25779 0.50807 0.24180 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 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.225840 -0.281486 -0.220633 -0.044254 0.064945 0.059986 0.410671 0.122092 0.291237 -0.586368 -0.410534 -0.397411 -0.343989 -0.245174 -0.202437 -0.590885 0.241545 0.276613 0.311567 0.287734 0.268955 0.234153 0.233517 0.262826 0.233034 0.250135 0.00000 3.73571398e-01 3.69860208e-01 -2.06964714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9495 0.9401 -0.5261 1.4360 -103.4350 -93.8631 -91.5919 24.6717 0.8571 2.3577 -7.1383 2.4335 4.7048 24.6717 0.8571 2.3577 -32.7141 -46.6056 -28.9857 19.7885 4.6031 -26.3206 4.5895 8.5129 -19.9034 -1.5839 -3096.7932 -1691.4272 -302.1281 357.3852 -41.7399 247.5057 -38.4210 -46.3679 -72.9386 -865.6565 -516.4688 -334.8885 -6.9268 3.6965 28.2728 0 -755.428809 8.696E-9 1.241E-4 -5.3071666,1.8092843,3.4978824,18.3427912,0.6372058,1.7528771 C01 [X(C10H10N4O2)] 0.3735714 0.3698602 -0.2069647 @ -0.000071681 0.000110016 -0.000013787 0.000114719 0.000342173 -0.000337500 -0.000098436 -0.000032088 -0.000010426 -0.000240610 0.000497586 0.000069575 0.000160781 -0.000090294 0.000068103 0.000073915 -0.000616339 0.000290735 -0.000011621 0.000089500 0.000066956 -0.000037022 -0.000000621 -0.000001966 0.000048094 0.000013386 0.000014816 0.000084130 -0.000081820 -0.000122799 0.000001115 -0.000017757 -0.000100736 0.000010837 0.000005454 -0.000010877 0.000000205 -0.000002032 -0.000036355 0.000016010 -0.000005858 -0.000008121 0.000011221 0.000006970 -0.000003402 -0.000017483 -0.000185843 0.000096701 -0.000000141 -0.000028728 0.000031908 -0.000006550 -0.000014950 0.000019833 -0.000024809 -0.000011358 0.000024090 -0.000019451 -0.000015534 0.000009495 0.000000940 -0.000010573 -0.000001473 0.000000121 0.000001644 -0.000003861 -0.000002924 -0.000000998 0.000002947 0.000003350 0.000030768 -0.000024857 -0.000003353 0.000014500 -0.000001678 0.000008643 0.000002797 -0.000017322 208.1325999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134792 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12391.inp" -scrdir="/scratch/" chk=000134792-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 000134792 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000655 0.000133 0.055715 0.014225 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.776819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.8377419202 180 424 180 57 57 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 26 26 26 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.800997 0.000000 2.248291 5.817807 0.000000 6.233449 2.255860 4.592785 0.000000 1.277120 7.232088 1.417164 5.911250 0.000000 7.447253 1.290335 5.615301 1.381720 6.983987 0.000000 4.141456 3.670986 2.276061 2.496555 3.659391 3.502519 0.000000 4.521702 3.819163 2.290394 3.304590 3.645536 3.889191 1.470452 0.000000 3.578950 5.243179 1.425675 4.503580 2.482402 5.224905 2.335879 1.429746 0.000000 5.367031 2.741174 3.739156 1.491602 5.074274 2.524232 1.505754 2.650136 3.794609 0.000000 2.802787 5.030244 1.415460 3.549121 2.553666 4.732251 1.388020 2.311172 2.321839 2.582064 0.000000 5.877012 3.358044 3.628863 3.666342 4.900887 3.731487 2.649023 1.414806 2.456070 3.328121 3.707234 0.000000 4.336264 6.121354 2.564824 5.680153 3.076112 6.208816 3.687005 2.492758 1.403345 5.085108 3.695760 2.894498 0.000000 6.357461 4.570969 4.184417 5.014387 5.210860 4.983987 3.861118 2.425209 2.781910 4.720101 4.670671 1.413518 2.473433 0.000000 5.718002 5.810437 3.778480 5.864333 4.473087 6.077394 4.259508 2.820068 2.396977 5.435605 4.666870 2.472492 1.415130 1.421744 0.000000 6.164274 3.579098 4.881009 1.467792 6.015304 2.417501 3.229286 4.125479 5.041951 2.576751 3.844626 4.686292 6.224157 5.918925 6.578294 0.000000 5.300708 3.583907 4.082274 2.111084 5.269069 3.264107 2.158477 3.534932 4.472521 1.104644 2.726129 4.376016 5.837132 5.744631 6.351301 2.778230 0.000000 6.125073 2.229601 4.366866 2.079262 5.733106 2.547836 2.163815 2.903330 4.184782 1.107281 3.362540 3.208394 5.347921 4.592944 5.485822 3.435306 1.802349 0.000000 2.587699 5.686733 2.174863 3.971979 2.852460 5.279836 2.258267 3.383420 3.341330 3.022608 1.086970 4.761796 4.667930 5.757195 5.720035 4.027340 2.750708 3.882713 0.000000 6.701870 2.398471 4.479307 3.276785 5.825223 3.002250 2.988350 2.189309 3.457659 3.144765 4.264613 1.095584 3.990061 2.189961 3.467898 4.477924 4.233176 2.785429 5.237685 0.000000 4.141167 7.190257 2.899065 6.609708 2.876695 7.223685 4.515544 3.484419 2.184695 5.978609 4.233965 3.987343 1.092874 3.471502 2.197411 7.027684 6.632552 6.310304 5.073157 5.082908 0.000000 7.450935 4.772326 5.278417 5.614765 6.294766 5.325459 4.794891 3.420593 3.876871 5.460642 5.710665 2.172284 3.454359 1.095174 2.176861 6.579855 6.525491 5.191596 6.793410 2.516831 4.364668 0.000000 6.477412 6.733186 4.709805 6.908464 5.204061 7.039941 5.352933 3.915104 3.395490 6.522978 5.703969 3.454917 2.171615 2.179493 1.095232 7.597746 7.445420 6.536494 6.736735 4.360671 2.526637 2.493410 0.000000 7.121803 3.703251 5.779960 2.085728 6.909370 2.417392 4.149730 4.827318 5.785752 3.468435 4.855674 5.145885 6.846958 6.293895 7.044791 1.100916 3.770431 4.159445 5.097733 4.817098 7.675200 6.821157 8.004593 0.000000 6.289529 4.234511 5.313373 2.127671 6.354757 3.147644 3.713685 4.856058 5.708591 2.892848 4.111967 5.556184 6.982061 6.842600 7.456801 1.105847 2.652257 3.768575 4.009048 5.343823 7.732590 7.545592 8.503772 1.801311 0.000000 5.350557 4.228032 4.168189 2.124311 5.186078 3.161883 2.974895 3.764944 4.418226 2.868429 3.311706 4.507197 5.560656 5.611067 6.057335 1.104604 3.125672 3.862627 3.524025 4.554418 6.264404 6.373461 7.052170 1.801764 1.797617 0.000000 C10H10N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,7,8,9,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:26O1O1NNN2N2C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;s1s3;s2s4;;s7;s3s8;s4s7;s3s7;s8;s9;s12;s13s14;s4;s10;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7365984 0.4039894 0.2800448 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= 35346 LenC2= 6205 LenP2D= 21146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -755.090071690881 -755.030053462805 0.060018228076 -752.449420707575 2.580632755230 -754.764555708427 -2.315135000852 -755.043540181367 -0.278984472940 -755.322362499385 -0.278822318018 -753.955678666680 1.366683832705 -755.287108977046 -1.331430310366 -755.371261216969 -0.084152239923 -755.426578825398 -0.055317608429 -755.428147449285 -0.001568623888 -755.428778628382 -0.000631179096 -755.428835779740 -0.000057151358 -755.428840282845 -0.000004503105 -755.428845443469 -0.000005160624 -755.428848311699 -0.000002868230 -755.428824073209 0.000024238490 -755.428823533406 0.000000539803 -755.428824249696 -0.000000716290 -755.428824286527 -0.000000036830 -755.428824388430 -0.000000101904 -755.428824392803 -0.000000004373 -755.428824393355 -0.000000000552 -755.428824393438 -0.000000000083 -755.428824393475 -0.000000000037 -755.428824393 25 7.520790549017e+02 -3.843994066428e+03 1.295648445213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 9.53D+02 2.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 3.32D+02 4.35D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.59D+00 1.60D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.44D-03 4.04D-03. 65 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.45D-07 5.38D-05. 13 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.68D-11 5.61D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.16D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.639 29.038 196.015 -9.279 3.698 78.437 473.477 185.857 514.905 -42.674 -6.287 137.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.100S 2017-07-11T14:20:12.000+02:00 -18.81070 -18.78814 -14.13819 -14.12249 -14.10073 -14.08626 -9.96822 -9.96602 -9.96247 -9.95368 -9.95021 -9.93528 -9.92901 -9.92444 -9.92235 -9.92051 -1.07112 -1.05067 -0.93284 -0.89450 -0.79852 -0.77175 -0.71834 -0.69789 -0.68802 -0.68507 -0.62922 -0.58715 -0.56247 -0.53547 -0.52429 -0.48275 -0.47506 -0.46718 -0.45905 -0.45276 -0.44207 -0.44054 -0.41927 -0.40625 -0.39849 -0.38962 -0.38255 -0.37859 -0.37228 -0.36319 -0.35196 -0.33588 -0.32863 -0.31991 -0.31666 -0.27649 -0.24437 -0.23119 -0.22227 -0.21404 -0.19875 -0.13803 -0.10326 -0.06854 -0.03362 -0.00772 0.06296 0.06833 0.07260 0.07906 0.08595 0.08948 0.10241 0.10564 0.11992 0.12643 0.12909 0.13918 0.14074 0.14715 0.15253 0.15355 0.16916 0.18515 0.18934 0.19886 0.20761 0.21717 0.22286 0.23972 0.25426 0.25534 0.25777 0.26635 0.29187 0.30086 0.31403 0.32299 0.33177 0.33380 0.34046 0.34677 0.35498 0.35722 0.36312 0.36814 0.38302 0.38769 0.39388 0.40114 0.42034 0.43134 0.43805 0.44362 0.45893 0.46276 0.48261 0.48983 0.50334 0.51041 0.51966 0.53532 0.54233 0.56801 0.57235 0.59562 0.61223 0.62406 0.63931 0.65122 0.67302 0.67379 0.68394 0.69832 0.71501 0.71821 0.74638 0.77646 0.81419 0.84993 0.87501 0.88938 0.91406 0.92784 0.94325 0.95159 0.97186 0.97651 1.00177 1.02543 1.04707 1.06213 1.08957 1.09460 1.10600 1.13993 1.14349 1.19211 1.21769 1.24069 1.29636 1.32372 1.33835 1.37560 1.43355 1.45376 1.58060 1.62728 22.26524 22.48028 22.50734 22.56020 22.56985 22.59045 22.63662 22.66658 22.72021 22.77376 31.27666 31.30542 31.42723 31.46471 41.44681 41.46659 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 O O N N N N C C C C C C C C C C H H H H H H H H H H -0.225862 -0.281494 -0.220664 -0.044218 0.064935 0.059976 0.410692 0.121772 0.291194 -0.586268 -0.410419 -0.397146 -0.343947 -0.245166 -0.202443 -0.590894 0.241548 0.276599 0.311543 0.287664 0.268930 0.234149 0.233514 0.262832 0.233035 0.250136 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 16 O O N N N N C C C C C C C C C C -0.225862 -0.281494 -0.220664 -0.044218 0.064935 0.059976 0.410692 0.121772 0.291194 -0.068120 -0.098876 -0.109481 -0.075017 -0.011017 0.031072 0.155109 0.00000 3.02756749e-01 -4.04319638e-01 2.52817743e-01 1.96638548e+02 2.90378936e+01 1.96014691e+02 -9.27876250e+00 3.69815581e+00 7.84365981e+01 -4.6506 0.0004 0.0005 0.0008 4.4812 9.1674 32.5516 62.4142 77.7182 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 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 32.5253 62.4096 77.7167 107.9164 146.8179 152.2907 165.8278 184.4917 217.8138 260.9279 272.9228 332.0215 361.2852 368.7398 381.4846 432.3455 454.5561 506.5475 537.1996 575.9410 591.6773 636.0431 658.8129 713.8585 743.0677 769.0586 773.5866 798.5610 830.9686 838.6892 889.4861 928.4987 961.6466 965.8139 973.4232 998.5170 1015.0166 1075.2801 1102.1891 1114.6914 1117.7485 1152.6531 1178.9106 1205.7527 1219.0747 1264.4092 1305.6875 1320.8012 1323.4023 1339.0077 1355.7372 1366.0779 1411.9485 1420.2312 1448.5628 1454.9424 1462.0493 1467.7349 1482.7577 1557.4946 1598.1905 1621.9560 2982.8099 2994.6913 3061.6830 3066.5990 3121.1822 3135.0090 3146.2384 3163.5030 3182.0778 3244.4931 5.3279 4.6233 7.2728 5.9164 8.6739 1.4697 2.2851 5.1058 5.0250 4.5984 5.7800 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