Gaussian 09 GINC-KIMIK2074 CBGUSER 000151480 EM64L-G09RevD.01 2-Sep-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 208.12929999999994 0 1 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14047.inp" -scrdir="/scratch/" chk=000151480.chk nprocshared=4 mem=3GB #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 000151480 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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 2 3 4 4 4 5 5 6 6 6 6 7 8 8 9 10 10 10 12 12 13 13 14 14 15 11 16 26 16 8 11 21 7 9 7 10 17 18 11 9 12 13 16 19 20 14 22 15 23 15 24 25 1.2225 1.3561 0.9809 1.2241 1.3988 1.3756 1.0156 1.2955 1.4031 1.5021 1.5175 1.0974 1.0953 1.512 1.3967 1.3964 1.3986 1.5089 1.0959 1.0957 1.3936 1.0865 1.3966 1.0872 1.3943 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 11 7 7 7 7 10 10 17 5 5 6 4 4 9 5 5 8 6 6 6 16 16 19 1 1 4 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 2 4 4 4 5 6 6 6 6 6 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 26 11 21 21 9 10 17 18 17 18 18 6 11 11 9 12 12 8 13 13 16 19 20 19 20 20 4 7 7 14 22 22 15 23 23 15 24 24 14 25 25 3 10 10 111.9206 121.9795 118.71 119.3105 119.1006 110.0494 108.2206 110.3898 110.1691 111.4832 106.4181 119.9696 122.9579 117.0725 118.8008 120.0499 121.1493 121.8023 119.4354 118.7622 111.1975 110.2822 110.2476 108.2261 108.3334 108.4734 125.6935 118.9476 115.3589 119.509 120.926 119.565 120.4493 120.2748 119.2759 119.9964 120.0184 119.9852 120.1338 119.9097 119.9565 123.3817 112.6295 123.9791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 26 26 11 11 21 21 8 8 21 21 9 9 7 7 10 10 17 17 18 18 7 7 7 17 17 17 18 18 18 5 5 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 19 19 20 20 8 8 22 22 9 9 23 23 12 12 24 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 8 8 8 8 11 11 11 11 7 7 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 3 10 9 12 9 12 1 7 1 7 6 11 8 13 5 11 5 11 5 11 16 19 20 16 19 20 16 19 20 1 4 1 4 5 13 5 13 14 22 14 22 15 23 15 23 2 3 2 3 2 3 15 24 15 24 14 25 14 25 13 25 13 25 0.4122 179.3167 0.0379 -179.9442 179.9868 0.0046 179.9293 -0.0558 -0.0193 179.9956 -179.9898 -0.0207 -0.0008 179.9656 89.9735 -89.9973 -30.4604 149.5688 -146.5522 33.477 -177.272 -57.2082 62.5525 -58.0206 62.0432 -178.1961 59.8941 179.9579 -60.2814 -179.9375 0.0487 0.0324 -179.9814 -0.0066 -179.9732 179.9753 0.0088 179.9699 -0.0188 -0.0118 179.9995 -179.9668 0.0224 0.0006 179.9898 -179.904 -1.0072 58.8211 -122.2821 -58.6017 120.2951 0.0054 -179.9889 179.9943 0.0 -0.0068 179.9957 -179.9961 0.0064 0.0038 -179.9988 179.9981 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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= 6006 LenP2D= 20339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.33D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00294 0.00508 0.01295 0.01751 0.01857 0.01918 0.01991 0.02060 0.02121 0.02133 0.02148 0.02154 0.02160 0.02169 0.02250 0.02358 0.03742 0.04254 0.04544 0.04671 0.05361 0.05488 0.08991 0.09202 0.12727 0.13004 0.13964 0.15921 0.16000 0.16001 0.16014 0.16173 0.21265 0.21659 0.22160 0.22268 0.22505 0.23522 0.24597 0.24734 0.25083 0.25225 0.25560 0.26424 0.29045 0.31430 0.32045 0.33721 0.34003 0.34042 0.34087 0.34144 0.35144 0.35240 0.35262 0.35455 0.40095 0.40726 0.42112 0.43443 0.45033 0.45643 0.46151 0.46565 0.47419 0.49762 0.51080 0.52457 0.65642 0.81568 0.92717 RFO step: Lambda=-8.22104380D-08. 1 2 3 0.00145329 0.00000108 0.00000000 0.00000046 0.00000019 0.00000019 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 D63 2.40042 2.65410 1.88191 2.36300 2.64453 2.65991 1.93854 2.51182 2.65910 2.85245 2.92510 2.08222 2.08964 2.83083 2.71083 2.67866 2.68323 2.86121 2.08895 2.09106 2.65832 2.07201 2.65486 2.06750 2.68842 2.06964 2.06797 1.90260 2.17130 2.09327 2.01862 2.08635 1.95578 1.89112 1.91460 1.92740 1.88607 1.88780 2.08628 2.15261 2.04426 2.04032 2.13822 2.10465 2.12465 2.08120 2.07733 1.95036 1.94778 1.91886 1.89301 1.88495 1.86583 2.11722 2.17484 1.99112 2.08061 2.09853 2.10405 2.10157 2.05278 2.12883 2.10865 2.08438 2.09016 2.09356 2.09770 2.09192 2.12674 1.93533 2.22108 -0.01498 3.11880 0.00208 -3.13930 -3.14124 0.00058 3.13489 -0.00759 -0.00505 3.13566 3.12823 -0.00334 -0.00300 -3.14157 1.97851 -1.17249 -0.15238 2.97980 -2.20977 0.92241 3.12971 -1.03041 1.03687 -1.04342 1.07964 -3.13627 1.01825 3.14131 -1.07460 -3.13415 0.00836 0.01724 -3.12343 0.00372 -3.14089 -3.13809 0.00049 3.14046 -0.00070 -0.00091 3.14112 3.13886 -0.00183 0.00021 -3.14049 3.00155 -0.14838 0.84718 -2.30274 -1.16898 1.96428 0.00064 -3.14112 -3.14139 0.00004 -0.00048 -3.14136 3.14018 -0.00070 0.00005 3.14093 -3.14138 -0.00049 -0.00011 0.00011 0.00000 -0.00011 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00012 -0.00004 -0.00015 -0.00011 0.00005 -0.00003 -0.00001 -0.00012 -0.00004 0.00006 -0.00004 -0.00006 -0.00011 -0.00002 -0.00002 0.00000 -0.00006 -0.00002 -0.00005 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00010 0.00019 -0.00008 0.00001 -0.00023 0.00007 0.00004 -0.00003 0.00005 0.00012 0.00002 -0.00005 0.00003 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00012 -0.00005 -0.00004 0.00010 0.00010 0.00002 -0.00011 0.00009 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00014 0.00016 0.00013 0.00009 -0.00009 -0.00013 -0.00024 -0.00027 -0.00003 -0.00006 0.00050 -0.00012 -0.00004 0.00000 -0.00110 -0.00051 -0.00095 -0.00037 -0.00116 -0.00057 0.00060 0.00047 0.00049 0.00050 0.00038 0.00039 0.00066 0.00054 0.00055 0.00025 0.00027 -0.00036 -0.00034 0.00005 0.00001 0.00008 0.00004 0.00000 0.00002 -0.00004 -0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00094 0.00097 0.00111 0.00113 0.00096 0.00099 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00007 0.00017 0.00002 -0.00004 0.00006 0.00006 0.00003 0.00001 0.00004 0.00004 0.00016 0.00003 0.00001 0.00016 0.00002 0.00004 0.00003 0.00007 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00008 0.00002 0.00002 -0.00004 0.00006 -0.00013 0.00007 0.00001 -0.00007 0.00005 0.00000 0.00000 0.00001 0.00001 0.00004 0.00006 -0.00009 0.00001 -0.00004 0.00003 -0.00002 0.00006 -0.00004 -0.00009 -0.00002 -0.00009 0.00004 0.00002 0.00015 0.00005 0.00006 -0.00011 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00003 0.00010 -0.00021 0.00012 -0.00008 0.00004 -0.00005 -0.00003 0.00002 0.00005 0.00002 0.00006 -0.00005 -0.00001 0.00028 0.00007 -0.00005 0.00001 -0.00050 -0.00029 -0.00048 -0.00028 -0.00052 -0.00032 0.00079 0.00077 0.00088 0.00081 0.00078 0.00090 0.00082 0.00080 0.00091 -0.00003 -0.00007 -0.00024 -0.00028 0.00004 -0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00004 -0.00092 -0.00079 -0.00086 -0.00074 -0.00107 -0.00095 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00017 0.00029 -0.00002 -0.00020 -0.00004 0.00011 -0.00001 0.00000 -0.00009 0.00000 0.00022 -0.00001 -0.00005 0.00005 0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00007 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00008 -0.00004 0.00006 -0.00001 0.00001 -0.00030 0.00012 0.00004 -0.00003 0.00006 0.00013 0.00006 0.00001 -0.00006 0.00005 -0.00004 -0.00001 0.00000 0.00005 -0.00005 -0.00006 -0.00015 -0.00015 0.00000 0.00012 0.00025 0.00008 -0.00005 -0.00003 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00020 0.00012 0.00006 0.00020 0.00007 0.00006 -0.00007 -0.00008 -0.00022 -0.00020 -0.00008 -0.00006 0.00078 -0.00006 -0.00009 0.00000 -0.00159 -0.00081 -0.00143 -0.00065 -0.00168 -0.00089 0.00139 0.00124 0.00137 0.00131 0.00116 0.00129 0.00148 0.00134 0.00146 0.00022 0.00020 -0.00060 -0.00062 0.00009 -0.00001 0.00010 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00011 -0.00007 -0.00002 0.00003 0.00002 0.00017 0.00025 0.00040 -0.00011 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 2.40025 2.65439 1.88189 2.36281 2.64449 2.66002 1.93853 2.51183 2.65901 2.85244 2.92533 2.08220 2.08959 2.83088 2.71083 2.67869 2.68325 2.86122 2.08891 2.09099 2.65829 2.07201 2.65484 2.06750 2.68845 2.06963 2.06797 1.90252 2.17125 2.09332 2.01861 2.08636 1.95548 1.89123 1.91464 1.92736 1.88614 1.88793 2.08634 2.15261 2.04420 2.04036 2.13817 2.10465 2.12465 2.08125 2.07728 1.95031 1.94764 1.91872 1.89301 1.88507 1.86608 2.11730 2.17479 1.99109 2.08066 2.09850 2.10403 2.10162 2.05281 2.12876 2.10861 2.08441 2.09016 2.09355 2.09771 2.09193 2.12682 1.93514 2.22120 -0.01493 3.11900 0.00215 -3.13923 -3.14131 0.00049 3.13466 -0.00779 -0.00514 3.13559 3.12901 -0.00340 -0.00309 -3.14156 1.97692 -1.17330 -0.15382 2.97915 -2.21145 0.92151 3.13110 -1.02917 1.03824 -1.04211 1.08080 -3.13498 1.01973 -3.14054 -1.07313 -3.13393 0.00856 0.01664 -3.12405 0.00381 -3.14090 -3.13799 0.00049 3.14047 -0.00069 -0.00091 3.14112 3.13875 -0.00190 0.00019 -3.14046 3.00157 -0.14820 0.84743 -2.30234 -1.16909 1.96432 0.00065 -3.14112 -3.14138 0.00004 -0.00044 -3.14134 3.14016 -0.00073 0.00002 3.14091 -3.14139 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000020 0.006064 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354226e-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 2 3 4 4 4 5 5 6 6 6 6 7 8 8 9 10 10 10 12 12 13 13 14 14 15 11 16 26 16 8 11 21 7 9 7 10 17 18 11 9 12 13 16 19 20 14 22 15 23 15 24 25 1.2702 1.4045 0.9959 1.2504 1.3994 1.4076 1.0258 1.3292 1.4071 1.5094 1.5479 1.1019 1.1058 1.498 1.4345 1.4175 1.4199 1.5141 1.1054 1.1065 1.4067 1.0965 1.4049 1.0941 1.4226 1.0952 1.0943 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 11 7 7 7 7 10 10 17 5 5 6 4 4 9 5 5 8 6 6 6 16 16 19 1 1 4 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 2 4 4 4 5 6 6 6 6 6 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 26 11 21 21 9 10 17 18 17 18 18 6 11 11 9 12 12 8 13 13 16 19 20 19 20 20 4 7 7 14 22 22 15 23 23 15 24 24 14 25 25 3 10 10 109.0108 124.4062 119.9353 115.6584 119.5388 112.0579 108.3531 109.6987 110.4317 108.0639 108.1631 119.5348 123.3352 117.1276 116.9015 122.5108 120.5877 121.7334 119.2441 119.0222 111.7477 111.5998 109.9428 108.4614 107.9997 106.9039 121.3078 124.6092 114.0829 119.2101 120.2369 120.553 120.411 117.6158 121.9732 120.8166 119.4263 119.7572 119.9524 120.1892 119.8584 121.8533 110.8863 127.2586 -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 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 26 26 11 11 21 21 8 8 21 21 9 9 7 7 10 10 17 17 18 18 7 7 7 17 17 17 18 18 18 5 5 6 6 4 4 12 12 4 4 9 9 5 5 8 8 6 6 19 19 20 20 8 8 22 22 9 9 23 23 12 12 24 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 16 16 8 8 8 8 11 11 11 11 7 7 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 3 10 9 12 9 12 1 7 1 7 6 11 8 13 5 11 5 11 5 11 16 19 20 16 19 20 16 19 20 1 4 1 4 5 13 5 13 14 22 14 22 15 23 15 23 2 3 2 3 2 3 15 24 15 24 14 25 14 25 13 25 13 -0.8586 178.694 0.1189 -179.8684 -179.9797 0.033 179.6157 -0.4348 -0.2895 179.66 179.2341 -0.1915 -0.1716 -179.9986 113.3604 -67.1789 -8.731 170.7298 -126.6108 52.85 179.3193 -59.0381 59.4082 -59.7837 61.8589 -179.6948 58.3413 -180.0161 -61.5698 -179.5736 0.4788 0.988 -178.9596 0.213 -179.9596 -179.7994 0.028 179.935 -0.0404 -0.0519 179.9728 179.8436 -0.1049 0.0119 -179.9366 171.9762 -8.5013 48.5401 -131.9375 -66.9776 112.5448 0.0365 -179.9729 -179.9882 0.0024 -0.0272 -179.9866 179.919 -0.0403 0.0028 179.9623 -179.9877 -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|-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 0 208.12929999999994 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.433341 0.000000 4.920074 2.272462 0.000000 2.312828 6.808063 6.466858 0.000000 3.541113 5.508150 5.007880 2.810225 0.000000 2.800171 3.709887 2.770744 3.796603 2.424668 0.000000 2.360085 4.858223 4.259006 2.441258 1.295513 1.502136 0.000000 3.571647 7.319413 7.018998 1.398758 2.446440 4.271307 2.769769 0.000000 4.020222 6.736079 6.379501 2.406213 1.403087 3.718940 2.327033 1.396740 0.000000 3.421926 2.385442 2.416508 4.519662 3.227461 1.517466 2.474275 4.998868 4.452763 0.000000 1.222547 5.622092 5.149029 1.375567 2.468933 2.570947 1.511966 2.426265 2.800766 3.345322 0.000000 4.732820 8.631080 8.412542 2.421258 3.724356 5.667484 4.165681 1.396367 2.432786 6.349471 3.692173 0.000000 5.418784 7.641868 7.344820 3.679444 2.419380 4.843459 3.594928 2.405576 1.398574 5.494202 4.199132 2.792170 0.000000 5.962800 9.345641 9.156159 3.690538 4.208285 6.453369 4.980216 2.410182 2.805343 7.110308 4.836265 1.393598 2.418639 0.000000 6.247449 8.905197 8.685275 4.177227 3.701633 6.108936 4.752659 2.778490 2.426152 6.745126 5.038296 2.414368 1.396599 1.394325 0.000000 4.527721 1.356114 1.224071 5.939747 4.547185 2.497032 3.818655 6.465682 5.858235 1.508862 4.680346 7.832087 6.829598 8.573383 8.134055 0.000000 3.784454 3.998281 2.704346 4.517800 2.557622 1.097352 2.119294 4.749048 3.936258 2.157586 3.425918 6.115409 4.841283 6.724890 6.184744 2.732325 0.000000 2.479786 4.028517 2.733849 4.012368 3.262196 1.095306 2.145361 4.747320 4.430345 2.172513 2.678671 6.121349 5.644885 7.042603 6.840889 2.766151 1.755938 0.000000 4.118023 2.633326 3.110089 4.715610 3.023566 2.157954 2.701134 4.914847 4.181753 1.095941 3.761852 6.196308 5.020311 6.782255 6.277722 2.124183 2.510754 3.078007 0.000000 2.967215 2.633273 3.101111 4.260374 3.668856 2.157347 2.743493 4.946850 4.684854 1.095714 3.115399 6.237628 5.836439 7.135821 6.964176 2.125399 3.067626 2.517270 1.778392 0.000000 2.588285 7.492933 7.203092 1.015645 3.825802 4.631431 3.379804 2.086372 3.320160 5.292267 2.071614 2.605355 4.487197 3.991075 4.752881 6.675004 5.419413 4.695082 5.559754 4.879922 0.000000 4.896744 9.224020 9.035689 2.669786 4.608975 6.307189 4.831784 2.165602 3.419591 6.968084 4.043071 1.086525 3.878675 2.148692 3.396142 8.448526 6.864257 6.629808 6.914594 6.715100 2.417876 0.000000 6.037327 7.521976 7.200778 4.563424 2.651385 4.946256 3.941364 3.396788 2.161314 5.534944 4.850620 3.879311 1.087233 3.398313 2.148868 6.734697 4.730346 5.838324 4.943188 6.047923 5.443261 4.965780 0.000000 6.878173 10.383636 10.235609 4.570760 5.294335 7.526443 6.044922 3.396465 3.891423 8.166132 5.800713 2.153160 3.402455 1.086082 2.153460 9.638718 7.807792 8.089433 7.827172 8.147027 4.698203 2.473049 4.292429 0.000000 7.313983 9.671178 9.478089 5.263439 4.572300 6.996955 5.710167 3.864708 3.408393 7.595591 6.099133 3.398397 2.154816 2.153268 1.086219 8.936339 6.968909 7.775848 7.039292 7.878799 5.824194 4.291495 2.469909 2.479518 0.000000 6.211947 0.980914 2.398443 7.706030 6.359007 4.440760 5.701281 8.240734 7.630470 3.256602 6.476726 9.569199 8.517725 10.280572 9.807855 1.947933 4.606473 4.637125 3.543202 3.538242 8.382174 10.163956 8.344108 11.326875 10.555489 0.000000 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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 -18.81180 -18.76063 -18.74882 -14.06823 -14.01707 -10.03392 -10.01610 -9.97565 -9.96076 -9.95365 -9.92726 -9.92608 -9.91982 -9.91779 -9.91291 -9.89736 -1.03586 -0.99154 -0.94881 -0.91962 -0.87269 -0.80179 -0.73973 -0.70443 -0.70269 -0.64781 -0.62224 -0.59490 -0.58231 -0.54605 -0.52858 -0.50023 -0.48231 -0.45518 -0.44047 -0.43815 -0.42787 -0.42634 -0.41219 -0.40728 -0.37892 -0.37031 -0.36511 -0.36402 -0.35932 -0.34002 -0.33858 -0.32328 -0.31685 -0.30672 -0.29463 -0.27942 -0.25420 -0.23924 -0.23030 -0.21647 -0.20100 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-0.00482 -0.08794 0.02929 -0.00629 0.00098 0.00117 0.00542 -0.00803 -0.03495 -0.01513 0.00604 0.03840 0.02597 -0.00095 -0.00359 0.53821 0.45179 1.19597 0.03734 0.37219 0.13986 -0.21903 0.01160 -0.01510 0.21486 0.02939 0.28127 -0.14825 -0.06960 0.30491 -0.82265 -0.00190 0.20587 -0.06447 0.15748 0.07239 -0.01313 -0.08108 0.26236 0.07925 0.02760 0.06932 0.01453 0.21996 -0.04948 -0.04928 -0.33665 -0.19290 0.00593 -0.18564 -0.14284 0.13144 -0.14331 0.14659 -0.21327 0.00284 0.44810 -0.46123 0.13718 -0.39234 -0.19858 0.08859 -0.02650 0.01395 -0.21008 0.04343 -0.21036 -0.06398 0.04078 0.19065 0.04450 0.11637 0.20169 -0.06215 0.13502 0.11782 0.01826 0.02282 -0.04252 0.14332 -0.00625 0.01814 0.23870 -0.22643 -0.67794 0.75125 -0.32593 -0.62865 0.53236 0.28686 0.66245 -0.66640 -0.90860 -1.12868 -0.29191 0.17440 -0.13692 -0.04878 -0.17256 0.25350 -0.12903 -0.01091 0.22357 0.05397 0.17108 -0.00183 -0.11146 -0.06692 -0.03858 0.36926 -0.54792 0.18395 0.31739 0.10796 0.00623 -0.15514 0.34196 0.02312 -0.01285 -0.00179 -0.03497 -0.00660 0.02767 -0.02540 -0.05598 -0.00143 -0.00796 0.03964 0.00195 0.00247 0.00724 -0.00287 0.00100 0.00736 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 O 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 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 O 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 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 1.13243 0.85924 0.96968 0.84134 1.18229 1.18077 1.04866 0.32234 0.29241 0.37103 1.13229 0.85944 0.95196 0.86630 1.04328 1.25619 1.17995 0.22746 0.49257 0.38477 1.13248 0.85921 0.97511 0.84110 1.26881 1.02842 1.10179 0.39189 0.37051 0.24828 1.15912 0.83106 0.82830 0.73586 0.99889 1.00115 1.13960 0.08723 0.17245 0.44255 1.15972 0.83025 0.88756 0.73873 0.95165 1.15197 0.83888 -0.08700 0.21301 0.25756 1.17417 0.81416 0.72338 0.67770 0.85714 0.96780 0.89029 0.07051 0.20215 0.11230 1.17445 0.81387 0.77389 0.44510 0.93234 0.87200 0.74800 -0.08952 0.15097 0.21428 1.17430 0.81392 0.76950 0.25926 0.91782 0.87096 0.82596 -0.12384 -0.04855 0.16670 1.17424 0.81397 0.76404 0.30855 0.87134 0.93344 0.83595 -0.00735 0.02710 0.21090 1.17419 0.81417 0.73158 0.61960 0.85193 0.94737 0.91247 0.09456 0.23249 0.13203 1.17440 0.81399 0.78846 0.20379 0.85074 0.91919 0.77674 0.13645 0.15841 0.16806 1.17428 0.81408 0.74747 0.53409 0.90629 0.94107 0.80940 0.05032 0.18071 0.24597 1.17437 0.81399 0.75691 0.55472 0.92476 0.94415 0.75820 0.02290 0.18928 0.21630 1.17439 0.81411 0.75869 0.51724 0.94426 0.91614 0.76079 0.13831 -0.02754 0.22181 1.17436 0.81414 0.75455 0.51204 0.92421 0.93088 0.77781 0.04547 0.07341 0.22561 1.17460 0.81400 0.81174 0.19280 0.91309 0.72460 0.82126 0.12678 0.17550 0.06748 0.51032 0.23994 0.50856 0.22292 0.51024 0.21919 0.50958 0.21291 0.49122 0.17748 0.51805 0.24353 0.51512 0.21703 0.51895 0.24031 0.51879 0.23911 0.47779 0.14286 4.1657 -0.4929 2.1777 4.7264 -74.4423 -91.1256 -97.1104 8.2186 -5.7687 1.1352 13.1172 -3.5662 -9.5510 8.2186 -5.7687 1.1352 4.9109 -16.6229 -8.3008 34.5727 -18.3551 61.4198 7.1981 7.7225 3.2694 10.4549 -3987.5879 -851.4584 -284.4846 109.5840 -253.9098 46.1014 16.1086 8.6958 -1.6196 -856.9686 -975.7625 -191.6050 -17.7403 2.6560 -3.2098 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 0 208.12929999999994 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151847 0.000000 4.926823 2.321616 0.000000 2.335152 6.734120 6.519240 0.000000 3.653794 5.802492 5.238130 2.808269 0.000000 2.923042 3.771556 2.884316 3.811735 2.454239 0.000000 2.453384 4.936339 4.380335 2.438461 1.329200 1.509449 0.000000 3.631443 7.453671 7.186150 1.399425 2.482182 4.326791 2.817674 0.000000 4.116446 7.011128 6.597562 2.415122 1.407135 3.754365 2.364536 1.434508 0.000000 3.164451 2.404440 2.479622 4.446278 3.500235 1.547898 2.535610 5.115834 4.690706 0.000000 1.270246 5.461367 5.147120 1.407566 2.489825 2.566035 1.498009 2.483084 2.846280 3.169525 0.000000 4.804747 8.795802 8.602639 2.469806 3.772042 5.743616 4.234306 1.417488 2.477197 6.494123 3.780937 0.000000 5.536307 8.056153 7.625223 3.714386 2.438917 4.892036 3.651566 2.459735 1.419902 5.835685 4.266172 2.844751 0.000000 6.046559 9.622987 9.386051 3.735733 4.240945 6.517863 5.042327 2.436053 2.833957 7.337975 4.919054 1.406723 2.448151 0.000000 6.357312 9.298672 8.958888 4.225483 3.727532 6.166458 4.815308 2.827331 2.451404 7.061531 5.119676 2.460340 1.404892 1.422650 0.000000 4.336057 1.404489 1.250446 5.887392 4.781568 2.534797 3.876733 6.580108 6.072434 1.514089 4.547665 7.974371 7.145424 8.791848 8.433260 0.000000 3.991246 4.044855 2.891258 4.564007 2.519633 1.101863 2.130712 4.801694 3.923181 2.191093 3.474504 6.184017 4.811231 6.754895 6.176567 2.792865 0.000000 2.810670 4.079506 2.749535 4.100360 3.208710 1.105792 2.150920 4.798829 4.403354 2.163390 2.786633 6.193087 5.593026 7.062880 6.813613 2.746310 1.787877 0.000000 3.778823 2.567473 3.217973 4.620369 3.453969 2.208556 2.809437 5.086622 4.556369 1.105424 3.552391 6.397080 5.559299 7.120720 6.765296 2.138794 2.567996 3.098721 0.000000 2.489966 2.702495 3.119175 4.128699 3.941884 2.188340 2.787278 5.042351 4.930812 1.106540 2.853222 6.364261 6.201399 7.368505 7.304313 2.133620 3.103566 2.508124 1.776999 0.000000 2.516956 7.292736 7.181269 1.025830 3.833645 4.625080 3.364680 2.107957 3.355131 5.120414 2.069788 2.690678 4.557072 4.083791 4.846911 6.525333 5.467126 4.785478 5.341850 4.613613 0.000000 4.950328 9.301397 9.190385 2.731713 4.663526 6.388761 4.902336 2.185599 3.471280 7.045707 4.138010 1.096463 3.941212 2.179274 3.455918 8.530216 6.956670 6.739292 7.008659 6.755194 2.520905 0.000000 6.126140 7.993149 7.471925 4.570546 2.627214 4.941187 3.952569 3.438818 2.157155 5.903091 4.873282 3.938419 1.094075 3.453880 2.190555 7.075306 4.618136 5.699255 5.568707 6.447170 5.486170 5.034857 0.000000 6.963733 10.664025 10.471111 4.629373 5.336087 7.600723 6.116247 3.428198 3.929147 8.395076 5.895278 2.166148 3.437562 1.095205 2.184044 9.861195 7.849697 8.123775 8.160526 8.379819 4.808415 2.502190 4.360588 0.000000 7.434790 10.142078 9.786865 5.319790 4.608687 7.062740 5.782882 3.921604 3.443945 7.964197 6.188050 3.446647 2.171971 2.184410 1.094323 9.290512 6.956796 7.737330 7.606770 8.278610 5.927647 4.353692 2.534580 2.511047 0.000000 5.964963 0.995862 2.391895 7.643615 6.632901 4.494267 5.774408 8.374397 7.891750 3.270725 6.332971 9.734344 8.913762 10.552714 10.188813 1.968644 4.655280 4.666085 3.504819 3.589637 8.197719 10.247129 8.791626 11.604166 11.013762 0.000000 1.4028880 0.2337013 0.2120809 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= 172 173 173 173 173 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 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= 5977 LenP2D= 20169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.73D-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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.068893783630 -758.889989232127 0.178904551503 -759.302123192599 -0.412133960472 -759.333015583918 -0.030892391319 -759.407862019323 -0.074846435405 -759.417166817985 -0.009304798662 -759.418602897324 -0.001436079339 -759.418702886582 -0.000099989259 -759.418742884148 -0.000039997565 -759.418745800992 -0.000002916844 -759.418805173184 -0.000059372192 -759.418805063428 0.000000109755 -759.418805338921 -0.000000275493 -759.418805367042 -0.000000028121 -759.418805386467 -0.000000019425 -759.418805387536 -0.000000001069 -759.418805387565 -0.000000000029 -759.418805387563 0.000000000003 -759.418805388 18 7.569275824509e+02 -3.810119728181e+03 1.275829248951e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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. 1.63891112e+00 -1.93910905e-01 8.56783514e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.035286984 0.059736579 0.005298544 -0.003307593 -0.005644285 0.031062571 -0.022714382 0.000121743 -0.038532071 0.009356701 -0.006787641 0.000448389 0.011635028 -0.026856780 -0.002917740 0.008115222 -0.000643180 -0.012633332 -0.004458816 0.018662934 -0.000815312 0.004525289 0.024109917 0.005292412 -0.012991847 -0.014687752 -0.004538658 -0.006369364 -0.000743516 0.005434374 0.003259638 -0.047220655 -0.007883397 0.010308982 0.004833350 0.002847207 0.006759523 -0.013331439 -0.001146699 0.009445044 0.008037235 0.003298456 0.000128074 -0.015015564 -0.002791570 0.027937238 0.007366773 0.006073610 -0.000102349 -0.004518670 -0.000884630 -0.002504396 0.005165403 0.001925223 0.002955033 -0.003697119 0.005282497 0.000429397 0.003138745 0.006674515 0.000035847 0.008033316 0.001414029 0.000929225 0.006926991 0.001446391 -0.005991408 -0.002093428 -0.001551865 0.005825575 0.001354786 0.001348391 0.003168794 -0.004723023 -0.000288298 -0.011087470 -0.001524720 -0.003863036 0.059736579 0.013875409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.433716979756 -759.433750876481 -0.000033896726 -759.433749913487 0.000000962995 -759.433751213379 -0.000001299893 -759.433751230504 -0.000000017125 -759.433751247500 -0.000000016996 -759.433751248097 -0.000000000597 -759.433751248260 -0.000000000163 -759.433751248273 -0.000000000013 -759.433751248285 -0.000000000012 -759.433751248 10 7.559274929989e+02 -3.779857617468e+03 1.261295666585e+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= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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 -18.808393 -18.766273 -18.753763 -14.073896 -14.026655 -10.037287 -10.023084 -9.984759 -9.970445 -9.961911 -9.935812 -9.935224 -9.927570 -9.926594 -9.917752 -9.908207 -1.014685 -0.971773 -0.934780 -0.909311 -0.865668 -0.794834 -0.737121 -0.702984 -0.700262 -0.647380 -0.619614 -0.594236 -0.579043 -0.536097 -0.524025 -0.499506 -0.485804 -0.450067 -0.436287 -0.432011 -0.423958 -0.422118 -0.409178 -0.408653 -0.378556 -0.371860 -0.364102 -0.357972 -0.353705 -0.343074 -0.340148 -0.328055 -0.317589 -0.309772 -0.292302 -0.274575 -0.252508 -0.240632 -0.232233 -0.216842 -0.209355 -0.110577 -0.060155 -0.049675 -0.048591 0.017947 0.042112 0.042625 0.075257 0.098858 0.109780 0.113021 0.114599 0.119545 0.132838 0.143069 0.149774 0.151471 0.158217 0.166641 0.177139 0.182573 0.191603 0.204825 0.218206 0.230969 0.242364 0.244293 0.246710 0.252479 0.272030 0.279255 0.282521 0.287488 0.299736 0.308549 0.310720 0.317351 0.336073 0.343134 0.346124 0.349351 0.360015 0.365633 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1.671709 1.661992 1.730079 1.381338 1.457038 1.640217 1.443746 1.380256 1.315779 1.346528 1.343457 1.883867 1.544531 2.141153 1.696090 1.525540 1.314978 1.442525 1.698838 1.398608 2.062972 1.385409 1.219583 1.480153 2.407523 2.127529 1.338663 2.374873 1.720667 2.207977 1.806506 1.664569 1.591186 2.272130 1.980670 1.417525 1.505917 1.416213 1.961030 1.456901 1.141832 1.239521 1.288404 1.346583 1.786805 2.322342 1.648848 1.520029 1.482940 1.953148 1.730820 1.513294 1.294752 1.346767 1.355785 1.787814 1.528173 1.521559 1.605845 1.770929 1.382747 1.708588 1.530078 1.928227 1.799721 1.480259 1.614379 1.729676 1.499817 2.048141 1.657054 1.824260 1.585670 1.487803 1.921424 2.061624 1.989728 1.610267 2.160517 2.174892 1.850140 2.405163 2.119053 2.538211 1.694851 3.255708 2.587413 2.334531 1.847981 2.459640 2.263361 2.047585 1.952186 2.269156 2.978200 2.661332 2.742974 2.477815 2.562108 2.390133 2.246255 2.184685 2.456061 2.726349 2.654031 2.833994 2.594596 2.746752 2.616141 2.665606 2.669617 2.689786 2.962670 2.780640 2.881254 2.891928 2.793937 2.919952 2.782031 2.834532 2.796875 2.755699 2.708751 2.593435 2.944514 2.678165 2.566664 2.861319 2.708471 2.769339 3.528595 3.038209 3.101121 4.085182 4.814621 5.177300 5.209374 57.411152 57.411678 57.408901 57.411218 57.400805 57.400629 57.398527 57.397247 57.396736 57.377762 57.381973 80.072744 80.066411 105.854621 105.843210 105.842900 7.559274929989D+02 PT2454.800S Sat Sep 2 17:42:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.200199 -0.394202 -0.217608 -0.396207 0.057678 -0.489592 -0.035370 0.373977 0.067813 -0.510395 0.009770 -0.403673 -0.355577 -0.218194 -0.232488 0.178153 0.249737 0.268523 0.270575 0.277508 0.331307 0.238417 0.267852 0.240740 0.242100 0.379354 0.00000 -10.03729 -10.02308 -9.98476 -9.97045 -9.96191 -9.93581 -9.93522 -9.92757 -9.92659 -9.91775 -9.90821 -1.01468 -0.97177 -0.93478 -0.90931 -0.86567 -0.79483 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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 -18.80839 -18.76627 -18.75376 -14.07390 -14.02666 -10.03729 -10.02308 -9.98476 -9.97045 -9.96191 -9.93581 -9.93522 -9.92757 -9.92659 -9.91775 -9.90821 -1.01468 -0.97177 -0.93478 -0.90931 -0.86567 -0.79483 -0.73712 -0.70298 -0.70026 -0.64738 -0.61961 -0.59424 -0.57904 -0.53610 -0.52403 -0.49951 -0.48580 -0.45007 -0.43629 -0.43201 -0.42396 -0.42212 -0.40918 -0.40865 -0.37856 -0.37186 -0.36410 -0.35797 -0.35371 -0.34307 -0.34015 -0.32805 -0.31759 -0.30977 -0.29230 -0.27458 -0.25251 -0.24063 -0.23223 -0.21684 -0.20936 -0.11058 -0.06016 -0.04968 -0.04859 0.01795 0.04211 0.04262 0.07526 0.09886 0.10978 0.11302 0.11460 0.11955 0.13284 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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 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 O 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 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 1.13252 0.85917 0.97317 0.86152 1.18109 1.13350 1.05937 0.35032 0.30553 0.38614 1.13238 0.85936 0.95544 0.88984 1.02200 1.26245 1.15713 0.23360 0.51134 0.39237 1.13255 0.85916 0.97804 0.85411 1.26203 1.01960 1.09224 0.40071 0.37498 0.25974 1.15918 0.83104 0.82818 0.75685 0.98766 1.00544 1.12113 0.08934 0.19974 0.43616 1.15980 0.83020 0.89132 0.76343 0.93942 1.12614 0.84483 -0.08211 0.23908 0.26598 1.17422 0.81418 0.72272 0.69123 0.84891 0.96002 0.88346 0.06135 0.20772 0.11469 1.17447 0.81396 0.77233 0.42495 0.92363 0.85744 0.75865 -0.09769 0.13401 0.21571 1.17436 0.81396 0.76828 0.30207 0.90045 0.86587 0.81669 -0.13060 -0.03953 0.16022 1.17431 0.81401 0.76215 0.36286 0.86652 0.91214 0.82821 -0.01070 0.04434 0.21045 1.17422 0.81420 0.72714 0.64692 0.83577 0.95524 0.90285 0.07264 0.23839 0.13820 1.17450 0.81400 0.78697 0.24875 0.82552 0.90151 0.77376 0.10664 0.14251 0.17695 1.17432 0.81412 0.74737 0.54406 0.89442 0.92980 0.80998 0.04583 0.17315 0.24721 1.17440 0.81401 0.75742 0.56235 0.91850 0.92862 0.76036 0.01549 0.18590 0.21806 1.17444 0.81414 0.75900 0.53189 0.93864 0.89848 0.75830 0.13001 -0.01697 0.21648 1.17440 0.81418 0.75419 0.52809 0.92152 0.91227 0.77745 0.05805 0.07107 0.22106 1.17472 0.81397 0.81299 0.23369 0.89841 0.70544 0.80676 0.11748 0.18621 0.05762 0.50894 0.24125 0.50448 0.24626 0.50663 0.22981 0.50089 0.19626 0.48626 0.17925 0.51287 0.25106 0.51132 0.22292 0.51465 0.24971 0.51452 0.24670 0.47331 0.15062 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.242327 -0.415899 -0.233157 -0.414723 0.021910 -0.478506 0.022538 0.368224 0.035708 -0.505569 0.048876 -0.380264 -0.335114 -0.204407 -0.232272 0.192705 0.249816 0.249266 0.263554 0.302850 0.334489 0.236066 0.265754 0.235641 0.238774 0.376066 0.00000 1.84550755e+00 -9.42121420e-02 7.52093850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6908 -0.2395 1.9116 5.0710 -75.8604 -91.7465 -97.9265 6.2198 -4.4832 0.8706 12.6507 -3.2354 -9.4154 6.2198 -4.4832 0.8706 23.2951 -7.6778 -9.0382 35.4901 -9.6144 55.0190 11.3609 8.6103 0.1890 16.2285 -4252.1249 -779.9404 -301.4194 72.7721 -223.7121 78.9437 -32.7884 28.0898 -57.0433 -920.2540 -1055.1863 -179.2717 -21.9505 8.6521 14.8470 0 -759.4337512 4.882E-9 4.457E-5 9.4055193,-2.4054239,-7.0000954,4.6242498,-3.3331635,0.6472806 C01 [X(C11H10N2O3)] 1.8455076 -0.0942121 0.7520938 @ 0.000069537 -0.000085883 -0.000023842 -0.000043076 -0.000003502 0.000113670 0.000039051 0.000004042 0.000106504 0.000023375 0.000002537 0.000005363 0.000006444 0.000009167 0.000003256 0.000009744 -0.000007598 -0.000023917 0.000018560 -0.000037566 -0.000056796 -0.000007746 -0.000014017 -0.000013321 -0.000025663 -0.000013940 0.000012327 -0.000027815 0.000017149 0.000131635 -0.000106917 0.000131293 0.000033243 0.000007876 -0.000002797 -0.000008032 0.000000683 0.000008114 0.000006734 0.000015354 0.000023505 0.000005603 -0.000005148 -0.000025162 -0.000010341 -0.000004367 -0.000002113 -0.000233964 -0.000010391 -0.000001624 -0.000002112 0.000010968 0.000000105 0.000005352 0.000006851 0.000002270 -0.000010167 0.000003199 -0.000000179 -0.000030746 0.000009797 0.000002640 -0.000008861 0.000001728 0.000004990 -0.000007435 0.000005210 -0.000008084 0.000004290 0.000001321 -0.000000985 -0.000005321 -0.000001947 -0.000005403 -0.000000796 0.000003371 0.000003043 0.000007672 208.12929999999994 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151480 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24752.inp" -scrdir="/scratch/" chk=000151480-Freq.chk nprocshared=8 mem=21GB #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 000151480 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 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| 0.000252 0.000058 0.044246 0.010902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.2007128905 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 0 208.12929999999994 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151847 0.000000 4.926822 2.321616 0.000000 2.335153 6.734120 6.519240 0.000000 3.653795 5.802491 5.238130 2.808269 0.000000 2.923042 3.771556 2.884316 3.811735 2.454239 0.000000 2.453383 4.936339 4.380335 2.438461 1.329201 1.509448 0.000000 3.631444 7.453672 7.186151 1.399425 2.482183 4.326791 2.817675 0.000000 4.116447 7.011129 6.597562 2.415122 1.407136 3.754365 2.364537 1.434508 0.000000 3.164451 2.404440 2.479622 4.446278 3.500234 1.547897 2.535609 5.115834 4.690706 0.000000 1.270246 5.461367 5.147120 1.407566 2.489825 2.566034 1.498008 2.483085 2.846280 3.169524 0.000000 4.804747 8.795802 8.602639 2.469805 3.772042 5.743615 4.234306 1.417488 2.477197 6.494123 3.780937 0.000000 5.536306 8.056153 7.625222 3.714386 2.438917 4.892036 3.651566 2.459734 1.419901 5.835684 4.266171 2.844751 0.000000 6.046559 9.622987 9.386051 3.735733 4.240945 6.517863 5.042327 2.436053 2.833957 7.337974 4.919054 1.406724 2.448151 0.000000 6.357312 9.298672 8.958889 4.225483 3.727533 6.166458 4.815308 2.827330 2.451404 7.061531 5.119677 2.460340 1.404893 1.422649 0.000000 4.336057 1.404488 1.250446 5.887393 4.781568 2.534797 3.876733 6.580109 6.072435 1.514090 4.547665 7.974370 7.145423 8.791848 8.433260 0.000000 3.991246 4.044854 2.891258 4.564007 2.519633 1.101863 2.130712 4.801695 3.923181 2.191092 3.474503 6.184017 4.811231 6.754895 6.176568 2.792865 0.000000 2.810670 4.079506 2.749535 4.100359 3.208710 1.105792 2.150919 4.798829 4.403354 2.163389 2.786633 6.193086 5.593025 7.062879 6.813614 2.746311 1.787877 0.000000 3.778823 2.567473 3.217973 4.620370 3.453968 2.208556 2.809438 5.086622 4.556370 1.105424 3.552391 6.397080 5.559299 7.120720 6.765297 2.138795 2.567996 3.098721 0.000000 2.489966 2.702495 3.119174 4.128699 3.941883 2.188340 2.787278 5.042352 4.930813 1.106540 2.853222 6.364260 6.201398 7.368505 7.304313 2.133620 3.103566 2.508124 1.776998 0.000000 2.516957 7.292737 7.181269 1.025831 3.833646 4.625080 3.364681 2.107958 3.355132 5.120414 2.069789 2.690677 4.557072 4.083791 4.846912 6.525333 5.467126 4.785478 5.341851 4.613614 0.000000 4.950328 9.301397 9.190385 2.731713 4.663527 6.388760 4.902336 2.185599 3.471280 7.045707 4.138010 1.096463 3.941213 2.179274 3.455918 8.530217 6.956670 6.739291 7.008659 6.755194 2.520904 0.000000 6.126140 7.993149 7.471924 4.570545 2.627214 4.941187 3.952569 3.438817 2.157155 5.903090 4.873282 3.938418 1.094074 3.453880 2.190556 7.075306 4.618136 5.699254 5.568707 6.447169 5.486170 5.034857 0.000000 6.963734 10.664025 10.471110 4.629373 5.336087 7.600723 6.116247 3.428197 3.929146 8.395075 5.895278 2.166148 3.437562 1.095205 2.184044 9.861196 7.849698 8.123775 8.160526 8.379819 4.808415 2.502190 4.360588 0.000000 7.434791 10.142078 9.786865 5.319790 4.608688 7.062740 5.782882 3.921603 3.443945 7.964197 6.188050 3.446647 2.171971 2.184409 1.094323 9.290513 6.956796 7.737330 7.606770 8.278610 5.927647 4.353692 2.534581 2.511046 0.000000 5.964963 0.995862 2.391895 7.643615 6.632901 4.494267 5.774408 8.374397 7.891750 3.270725 6.332970 9.734343 8.913761 10.552714 10.188813 1.968643 4.655279 4.666085 3.504819 3.589637 8.197719 10.247129 8.791626 11.604166 11.013763 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:15,14,13,12,6,10,9,8,7,16,11,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26O1OO1NN2CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5s6;s4;s5s8;s6;s1s4s7;s8;s9;s12;s13s14;s2s3s10;s6;s6;s10;s10;s4;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4028882 0.2337013 0.2120809 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= 5977 LenP2D= 20169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.73D-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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.093093631856 -759.169886434998 -0.076792803143 -759.258946078798 -0.089059643800 -758.589590885104 0.669355193694 -759.383679469511 -0.794088584407 -759.403270838001 -0.019591368491 -759.426769719591 -0.023498881590 -759.432959686218 -0.006189966626 -759.433689527676 -0.000729841458 -759.433713857106 -0.000024329431 -759.433718647448 -0.000004790342 -759.433695218820 0.000023428628 -759.433695100571 0.000000118249 -759.433695318666 -0.000000218095 -759.433695324284 -0.000000005618 -759.433695348351 -0.000000024068 -759.433695348623 -0.000000000271 -759.433695348737 -0.000000000114 -759.433695348748 -0.000000000012 -759.433695349 19 7.559277721959e+02 -3.779858393953e+03 1.261296213518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 6.76D+02 1.88D+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= 2.27D+02 3.32D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 6.53D-01 1.03D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 2.56D-04 2.09D-03. 63 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 5.76D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 5.37D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.64D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.247 -20.255 132.648 14.692 4.027 79.530 457.604 -76.922 296.462 48.075 11.272 147.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946.200S Sat Sep 2 17:44:47 2017 -18.80840 -18.76627 -18.75376 -14.07389 -14.02665 -10.03729 -10.02308 -9.98474 -9.97044 -9.96190 -9.93580 -9.93521 -9.92756 -9.92658 -9.91775 -9.90820 -1.01469 -0.97177 -0.93478 -0.90931 -0.86566 -0.79483 -0.73712 -0.70298 -0.70026 -0.64738 -0.61961 -0.59423 -0.57904 -0.53610 -0.52402 -0.49950 -0.48580 -0.45007 -0.43628 -0.43201 -0.42395 -0.42211 -0.40918 -0.40865 -0.37855 -0.37186 -0.36410 -0.35796 -0.35370 -0.34307 -0.34014 -0.32805 -0.31758 -0.30977 -0.29230 -0.27458 -0.25250 -0.24063 -0.23223 -0.21684 -0.20935 -0.11057 -0.06015 -0.04966 -0.04859 0.01795 0.04212 0.04262 0.07529 0.09886 0.10978 0.11304 0.11461 0.11956 0.13285 0.14309 0.14978 0.15150 0.15823 0.16666 0.17715 0.18260 0.19163 0.20488 0.21822 0.23100 0.24239 0.24440 0.24679 0.25256 0.27205 0.27925 0.28257 0.28758 0.29975 0.30857 0.31075 0.31736 0.33608 0.34317 0.34613 0.34936 0.36006 0.36567 0.37516 0.38157 0.38678 0.39012 0.40291 0.40753 0.41443 0.42059 0.42888 0.44104 0.47031 0.47761 0.49160 0.49581 0.51664 0.52763 0.52912 0.55664 0.57584 0.58544 0.59470 0.60075 0.61486 0.63188 0.64555 0.65822 0.66179 0.68341 0.69636 0.71609 0.76250 0.78796 0.79885 0.80892 0.82316 0.83472 0.85008 0.87261 0.88181 0.90435 0.91270 0.92684 0.94142 0.95801 0.97767 0.98988 1.01025 1.03066 1.05301 1.09351 1.11599 1.11611 1.13084 1.18536 1.24073 1.25924 1.28736 1.40081 1.42676 1.45281 1.48573 1.56727 1.67479 1.70865 22.26724 22.35073 22.43609 22.52149 22.54923 22.56637 22.62070 22.62713 22.64352 22.66719 22.74753 31.46969 31.53887 41.45404 41.52360 41.55691 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 O N N C C C C C C C C C C C H H H H H H H H H H -0.242382 -0.415889 -0.233146 -0.414826 0.021778 -0.478403 0.022533 0.368371 0.035952 -0.505600 0.049002 -0.380398 -0.335159 -0.204446 -0.232257 0.192684 0.249794 0.249233 0.263547 0.302843 0.334485 0.236062 0.265745 0.235645 0.238767 0.376067 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 O N N C C C C C C C C C C C -0.242382 -0.039823 -0.233146 -0.080342 0.021778 0.020625 0.022533 0.368371 0.035952 0.060790 0.049002 -0.144336 -0.069414 0.031198 0.006510 0.192684 0.00000 1.83884338e+00 8.08523645e-02 7.69878898e-01 2.37247069e+02 -2.02545273e+01 1.32647654e+02 1.46918593e+01 4.02722756e+00 7.95302941e+01 -11.5504 -6.1294 -0.0007 0.0004 0.0007 0.9592 28.6423 33.2756 54.2752 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 28.5970 33.1648 54.2674 82.6076 114.6328 138.3233 183.4295 249.6610 251.2891 310.0583 326.4236 393.9494 448.6445 460.0240 474.1549 482.3084 506.0244 556.4730 564.7519 583.1930 592.2415 637.5613 690.8646 700.2718 725.4201 746.4105 768.7131 775.6488 791.8365 835.8834 867.5762 881.8663 896.2789 954.0672 988.1007 1006.0899 1022.3110 1035.4070 1078.6230 1112.5100 1132.1045 1168.1539 1184.1201 1224.0051 1241.7301 1259.8190 1265.7548 1272.8678 1302.7632 1312.4919 1367.5554 1375.2961 1408.0150 1439.3453 1448.2533 1467.5347 1473.4453 1534.9636 1579.5164 1613.8822 1619.7378 1667.0766 3003.9875 3017.7076 3059.9866 3100.1832 3127.8595 3147.3122 3161.5745 3177.9838 3500.5086 3514.6132 11.4986 5.9644 5.3970 2.4206 5.4492 5.3434 8.5961 3.2123 4.5621 5.8319 5.9066 4.9887 7.9711 3.6145 4.3312 4.0678 1.8657 4.1632 4.1798 5.0413 8.1027 1.3686 3.7632 4.6038 2.1021 2.5663 1.7121 1.3336 4.3968 3.3441 1.5416 4.4283 5.4767 1.3776 1.3272 2.6814 2.1783 2.7693 2.3949 1.7549 2.2913 1.1289 1.6171 2.3337 1.4777 1.6903 1.4374 1.8880 2.1376 2.2092 1.8106 2.5952 3.9236 1.1003 1.1133 3.2282 2.5548 9.9001 6.9287 4.9762 7.0832 8.1420 1.0604 1.0617 1.0988 1.1009 1.0883 1.0893 1.0940 1.1000 1.0769 1.0639 0.0055 0.0039 0.0094 0.0097 0.0422 0.0602 0.1704 0.1180 0.1697 0.3303 0.3708 0.4562 0.9453 0.4507 0.5737 0.5575 0.2815 0.7596 0.7855 1.0102 1.6745 0.3278 1.0583 1.3301 0.6517 0.8424 0.5961 0.4727 1.6243 1.3766 0.6836 2.0290 2.5921 0.7388 0.7635 1.5991 1.3413 1.7492 1.6417 1.2797 1.7303 0.9077 1.3359 2.0599 1.3424 1.5807 1.3569 1.8022 2.1375 2.2422 1.9951 2.8921 4.5830 1.3431 1.3757 4.0963 3.2680 13.7432 10.1847 7.6365 10.9488 13.3320 5.6380 5.6963 6.0616 6.2342 6.2735 6.3576 6.4426 6.5454 7.7747 7.7431 0.7527 0.8770 1.4034 0.6945 3.3096 1.8908 1.1662 1.0176 5.6319 6.3877 2.0501 5.3959 9.0382 20.1371 43.7107 8.8281 38.9950 1.0188 0.5454 15.7902 14.5213 121.7355 1.1413 1.3292 9.3920 0.7640 10.5100 180.6816 17.2284 9.3322 1.0457 3.1737 2.8390 5.0452 0.0341 57.4686 26.1995 139.6992 108.8291 18.1529 24.2907 2.5044 15.9761 3.6196 5.9153 2.2888 25.2183 7.9019 100.1152 1.8821 44.3701 4.1634 6.0090 2.3764 50.0168 19.5625 1.7228 41.0261 8.1761 450.5843 0.7568 226.9916 16.5587 9.9575 5.0118 6.1892 4.9014 7.1859 13.5453 17.1871 32.0589 21.2271 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 -0.12 0.08 -0.42 0.11 -0.10 0.62 -0.11 -0.02 -0.01 -0.11 0.01 -0.05 0.07 0.01 -0.09 0.03 0.00 -0.06 0.01 0.00 0.00 -0.04 0.01 -0.01 0.05 0.02 -0.08 0.05 -0.01 -0.05 -0.08 -0.01 0.04 -0.07 0.02 0.00 0.12 0.00 0.05 0.01 0.02 0.04 0.10 -0.01 0.09 0.00 0.02 -0.09 0.05 -0.02 -0.10 0.03 -0.03 -0.15 0.02 0.11 -0.09 0.08 -0.03 0.00 -0.17 -0.02 0.05 -0.14 0.03 -0.01 0.20 0.00 0.08 -0.01 0.03 0.05 0.16 0.05 -0.25 0.08 0.07 0.13 -0.13 0.15 -0.19 0.15 -0.02 -0.10 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