Gaussian 09 GINC-KIMIK2078 CBGUSER 000292952 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3135.inp" -scrdir="/scratch/" chk=000292952.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292952 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 15 14 26 14 7 8 6 7 9 6 8 10 14 11 12 13 16 17 18 19 15 20 21 22 23 15 24 25 1.38 0.9963 1.2083 1.3925 1.3268 1.4393 1.4224 1.4273 1.3782 1.4604 1.4879 1.4862 1.4315 1.4953 1.3743 1.0922 1.1008 1.1021 1.1009 1.3726 1.0914 1.1042 1.0992 1.0987 1.4245 1.09 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 6 6 7 6 6 8 4 4 5 3 3 4 3 3 5 4 4 13 5 5 5 17 17 18 7 7 15 8 8 8 21 21 22 9 9 15 1 1 2 11 11 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 26 8 7 9 9 8 10 10 5 14 14 4 11 11 5 12 12 13 16 16 17 18 19 18 19 19 15 20 20 21 22 23 22 23 23 15 24 24 2 6 6 13 25 25 112.2519 119.4795 117.3257 124.0759 118.5984 117.715 123.2021 119.0771 120.8942 117.2022 121.896 121.8713 117.997 120.1305 122.6956 117.0549 120.2493 120.3393 119.2081 120.4444 111.8616 113.1077 111.0742 105.7218 107.3567 107.3658 119.6508 118.2555 122.0936 111.5403 111.3939 111.5464 106.8392 107.0552 108.2281 120.806 120.5141 118.6795 118.9793 111.0997 129.9138 120.4668 120.7412 118.7916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 5 5 3 3 4 4 3 3 3 5 5 5 4 4 16 16 7 7 20 20 9 9 24 24 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 2 6 4 11 5 12 5 14 5 14 3 11 3 11 13 16 13 16 4 14 4 14 3 12 3 12 17 18 19 17 18 19 1 2 1 2 15 20 15 20 21 22 23 21 22 23 15 24 15 24 13 25 13 25 11 25 11 25 -1.3889 177.7268 -0.448 179.9363 -0.8167 179.3622 -1.0265 179.9552 178.9049 -0.1134 1.3525 -179.0399 -178.5828 1.0248 179.1993 -1.843 -0.8701 178.0876 -0.126 178.8455 -179.2414 -0.2698 1.1052 -179.0792 -179.7418 0.0738 -135.3117 -16.0612 104.7489 45.5845 164.835 -74.355 -123.2419 55.7495 57.7504 -123.2582 179.1709 -0.7354 -0.4517 179.6419 -3.1374 116.1459 -122.7979 177.0369 -63.6798 57.3765 0.1406 179.9032 -178.8041 0.9585 -0.2948 179.9489 179.6077 -0.1486 0.4574 -179.7816 -179.3095 0.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 6328 NPrTT= 32733 LenC2= 5903 LenP2D= 20335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.44D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00485 0.00748 0.01516 0.01569 0.01688 0.01730 0.01817 0.01934 0.01953 0.01966 0.01981 0.02013 0.02099 0.02108 0.02160 0.02264 0.02518 0.05901 0.06999 0.07081 0.07195 0.07393 0.13794 0.15538 0.15933 0.15961 0.16000 0.16015 0.16035 0.16047 0.16072 0.16189 0.16278 0.20750 0.21941 0.22996 0.23829 0.24691 0.24864 0.25079 0.25333 0.25875 0.28178 0.31651 0.32753 0.33070 0.33250 0.33534 0.33613 0.33744 0.33843 0.34492 0.34648 0.34802 0.34834 0.35152 0.35480 0.37923 0.39028 0.39637 0.40347 0.41702 0.42478 0.44974 0.47958 0.48340 0.48665 0.49993 0.56386 0.59323 0.93940 RFO step: Lambda=-7.25155093D-08. 1 2 3 0.00144405 0.00000287 0.00000000 0.00000278 0.00000007 0.00000007 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 2.65672 1.88434 2.36970 2.62106 2.54498 2.73984 2.73521 2.71013 2.66428 2.74752 2.86516 2.83073 2.70349 2.86391 2.64181 2.06511 2.09141 2.07679 2.08618 2.63762 2.06759 2.07911 2.08947 2.09239 2.70179 2.07029 2.06990 1.89035 2.07863 2.04033 2.17750 2.06515 2.05780 2.16337 2.06185 2.09937 2.06089 2.12288 2.13963 2.04918 2.09437 2.15000 2.02500 2.10818 2.10299 2.08929 2.09063 1.93222 1.96615 1.93038 1.86618 1.87228 1.89300 2.10127 2.04750 2.13441 1.89733 1.95323 1.94730 1.90509 1.89199 1.86761 2.11090 2.08597 2.08630 2.10588 1.96582 2.21078 2.09169 2.10024 2.09126 0.01607 3.11996 0.00794 -3.13835 -0.01688 3.12983 -0.03708 3.11417 3.12630 -0.00564 0.01861 -3.11817 3.13987 0.00309 3.11601 -0.05142 -0.00351 3.11224 0.02942 -3.12217 -3.09215 0.03944 -0.00183 3.13440 3.12092 -0.02603 -1.79735 0.29126 2.41296 1.36430 -2.83027 -0.70856 -2.34173 0.75943 0.80966 -2.37237 -3.13799 0.00254 -0.00096 3.13957 0.11103 2.21655 -1.97451 -3.02557 -0.92005 1.17207 0.00181 3.13729 -3.11393 0.02155 -0.00082 3.14158 -3.14130 0.00110 0.00041 3.14120 -3.13507 0.00572 -0.00009 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00002 0.00005 0.00003 -0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00002 -0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00010 -0.00003 0.00004 -0.00005 0.00002 0.00002 0.00009 -0.00010 -0.00004 -0.00008 0.00012 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00002 0.00000 0.00011 -0.00013 0.00011 -0.00011 0.00002 0.00001 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00015 -0.00005 -0.00009 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00007 0.00014 0.00001 0.00011 0.00000 0.00009 -0.00005 0.00004 -0.00007 -0.00015 -0.00003 -0.00010 0.00007 0.00009 0.00001 0.00004 0.00007 -0.00003 0.00020 0.00010 -0.00008 -0.00018 -0.00020 -0.00031 -0.00155 -0.00133 -0.00132 -0.00141 -0.00120 -0.00119 0.00031 0.00036 0.00040 0.00045 0.00005 -0.00002 0.00012 0.00005 -0.00069 -0.00074 -0.00073 -0.00059 -0.00064 -0.00063 0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00005 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00023 -0.00002 -0.00006 -0.00008 0.00008 0.00002 0.00003 0.00008 0.00002 -0.00009 0.00005 0.00017 0.00007 -0.00008 -0.00007 -0.00002 0.00004 -0.00009 0.00006 -0.00007 0.00001 0.00000 0.00003 0.00001 0.00005 0.00000 0.00000 0.00035 0.00001 -0.00001 0.00005 -0.00005 0.00007 0.00006 -0.00012 -0.00005 0.00018 -0.00013 0.00002 0.00001 -0.00003 -0.00004 0.00010 -0.00006 0.00006 -0.00005 -0.00002 -0.00002 0.00008 -0.00003 0.00015 -0.00026 0.00007 0.00005 -0.00003 -0.00002 0.00006 -0.00004 0.00010 -0.00004 -0.00005 -0.00004 -0.00002 0.00010 -0.00008 0.00011 -0.00009 -0.00003 -0.00001 0.00006 -0.00005 0.00015 -0.00006 0.00012 -0.00007 -0.00013 0.00020 0.00014 0.00009 0.00031 0.00026 -0.00013 0.00007 -0.00028 -0.00008 0.00001 -0.00004 0.00018 0.00013 -0.00015 -0.00009 -0.00032 -0.00027 0.00014 -0.00021 0.00031 -0.00004 -0.00325 -0.00302 -0.00290 -0.00343 -0.00320 -0.00308 0.00120 0.00098 0.00115 0.00093 0.00010 0.00020 -0.00009 0.00001 -0.00029 -0.00033 -0.00034 0.00003 -0.00001 -0.00001 -0.00010 -0.00001 -0.00005 0.00004 0.00017 0.00013 0.00006 0.00002 -0.00007 -0.00003 -0.00017 -0.00013 -0.00030 -0.00004 -0.00009 -0.00011 0.00011 -0.00002 0.00004 0.00011 0.00003 -0.00008 0.00007 0.00021 0.00011 -0.00013 -0.00010 0.00000 0.00005 -0.00013 0.00012 -0.00008 0.00000 0.00002 0.00002 0.00000 0.00011 0.00000 0.00001 0.00045 -0.00002 0.00003 0.00000 -0.00003 0.00008 0.00014 -0.00023 -0.00009 0.00009 -0.00001 0.00003 0.00002 -0.00006 -0.00003 0.00015 -0.00012 0.00007 -0.00008 0.00001 -0.00002 0.00019 -0.00017 0.00026 -0.00037 0.00009 0.00006 -0.00004 -0.00002 0.00014 -0.00004 0.00010 -0.00012 -0.00005 -0.00003 -0.00004 0.00014 -0.00011 0.00025 -0.00014 -0.00012 0.00000 0.00009 -0.00009 0.00013 -0.00004 0.00020 0.00007 -0.00012 0.00031 0.00014 0.00018 0.00026 0.00030 -0.00020 -0.00007 -0.00031 -0.00018 0.00008 0.00005 0.00019 0.00017 -0.00008 -0.00012 -0.00012 -0.00016 0.00007 -0.00039 0.00011 -0.00034 -0.00480 -0.00434 -0.00422 -0.00484 -0.00439 -0.00427 0.00151 0.00134 0.00156 0.00138 0.00015 0.00018 0.00003 0.00006 -0.00098 -0.00107 -0.00107 -0.00056 -0.00065 -0.00064 -0.00005 0.00002 -0.00003 0.00004 0.00012 0.00008 0.00009 0.00005 -0.00011 -0.00007 -0.00018 -0.00015 2.65642 1.88429 2.36962 2.62094 2.54508 2.73982 2.73524 2.71025 2.66430 2.74744 2.86523 2.83093 2.70360 2.86378 2.64171 2.06511 2.09147 2.07666 2.08630 2.63753 2.06760 2.07913 2.08949 2.09240 2.70190 2.07029 2.06991 1.89080 2.07861 2.04037 2.17750 2.06512 2.05789 2.16351 2.06162 2.09929 2.06099 2.12287 2.13966 2.04920 2.09431 2.14996 2.02515 2.10806 2.10306 2.08921 2.09063 1.93220 1.96634 1.93021 1.86644 1.87191 1.89309 2.10133 2.04747 2.13439 1.89747 1.95319 1.94741 1.90497 1.89194 1.86758 2.11086 2.08612 2.08619 2.10613 1.96568 2.21066 2.09169 2.10032 2.09117 0.01620 3.11992 0.00814 -3.13828 -0.01700 3.13015 -0.03694 3.11435 3.12656 -0.00534 0.01841 -3.11824 3.13956 0.00291 3.11609 -0.05136 -0.00332 3.11242 0.02935 -3.12229 -3.09227 0.03928 -0.00177 3.13401 3.12103 -0.02637 -1.80215 0.28691 2.40874 1.35946 -2.83466 -0.71283 -2.34021 0.76077 0.81121 -2.37099 -3.13784 0.00272 -0.00093 3.13962 0.11005 2.21548 -1.97558 -3.02613 -0.92070 1.17143 0.00176 3.13731 -3.11396 0.02160 -0.00070 -3.14152 -3.14121 0.00116 0.00031 3.14113 -3.13525 0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.009630 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327014e-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 1 2 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 10 11 11 12 12 12 13 13 15 14 26 14 7 8 6 7 9 6 8 10 14 11 12 13 16 17 18 19 15 20 21 22 23 15 24 25 1.4059 0.9971 1.254 1.387 1.3467 1.4499 1.4474 1.4341 1.4099 1.4539 1.5162 1.498 1.4306 1.5155 1.398 1.0928 1.1067 1.099 1.104 1.3958 1.0941 1.1002 1.1057 1.1072 1.4297 1.0956 1.0953 -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 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 14 7 6 6 7 6 6 8 4 4 5 3 3 4 3 3 5 4 4 13 5 5 5 17 17 18 7 7 15 8 8 8 21 21 22 9 9 15 1 1 2 11 11 13 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 26 8 7 9 9 8 10 10 5 14 14 4 11 11 5 12 12 13 16 16 17 18 19 18 19 19 15 20 20 21 22 23 22 23 23 15 24 24 2 6 6 13 25 25 108.3092 119.0969 116.9026 124.7618 118.3243 117.9034 123.952 118.135 120.2852 118.0805 121.632 122.5917 117.4092 119.9985 123.1858 116.0239 120.7896 120.4923 119.7072 119.784 110.7079 112.6522 110.6026 106.924 107.2736 108.4612 120.3941 117.3134 122.2925 108.709 111.912 111.5721 109.1539 108.4032 107.0064 120.9454 119.5175 119.5363 120.6581 112.6331 126.6685 119.8451 120.3347 119.8201 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 8 8 7 7 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 6 8 8 8 4 4 5 5 3 3 4 4 3 3 3 5 5 5 4 4 16 16 7 7 20 20 9 9 24 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 14 14 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 2 6 4 11 5 12 5 14 5 14 3 11 3 11 13 16 13 16 4 14 4 14 3 12 3 12 17 18 19 17 18 19 1 2 1 2 15 20 15 20 21 22 23 21 22 23 15 24 15 24 13 25 13 25 11 25 11 0.921 178.7608 0.4549 -179.8141 -0.9672 179.3263 -2.1244 178.4287 179.1237 -0.3232 1.0662 -178.658 179.9014 0.1771 178.5344 -2.946 -0.2012 178.3184 1.6858 -178.8873 -177.1669 2.2599 -0.1051 179.5879 178.8157 -1.4912 -102.9808 16.6879 138.2526 78.1689 -162.1624 -40.5977 -134.1711 43.5122 46.3899 -135.9269 -179.7935 0.1457 -0.0552 179.884 6.3616 126.9992 -113.1311 -173.3525 -52.7149 67.1548 0.1036 179.7533 -178.4149 1.2348 -0.0469 -180.0007 -179.983 0.0632 0.0236 179.9776 -179.626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231614 0.000000 4.991977 5.150292 0.000000 3.475249 3.112074 2.460434 0.000000 2.961305 3.515032 2.446810 2.451071 0.000000 2.364257 2.443998 2.820106 1.439264 1.378168 0.000000 4.650087 4.474298 1.392466 1.422386 2.801091 2.444213 0.000000 4.330460 4.774817 1.326843 2.796976 1.460441 2.429891 2.349023 0.000000 3.932931 3.100399 3.741888 1.427259 3.778114 2.531886 2.450255 4.221351 0.000000 2.979483 3.919515 3.775400 3.840171 1.487945 2.521738 4.286707 2.541460 5.052922 0.000000 5.863098 5.495890 2.420668 2.473177 4.232392 3.766015 1.431513 3.638144 2.824275 5.717166 0.000000 5.386179 6.032724 2.408576 4.291913 2.563006 3.802310 3.703915 1.495290 5.715104 2.936847 4.825468 0.000000 5.264507 4.406962 4.194870 2.430518 4.880744 3.772019 2.803067 5.005876 1.374320 6.256734 2.428122 6.450989 0.000000 1.379992 1.208301 4.305595 2.497158 2.504498 1.486174 3.790292 3.821813 2.921659 2.978275 4.970200 5.066683 4.295760 0.000000 6.104150 5.461769 3.675347 2.824794 5.067341 4.262154 2.424293 4.771569 2.433744 6.540596 1.372557 6.075378 1.424484 5.159954 0.000000 3.538934 2.432515 4.631754 2.179767 4.145718 2.777142 3.438554 4.889656 1.092209 5.205899 3.916294 6.373144 2.145424 2.567743 3.427579 0.000000 3.612428 4.909182 4.049724 4.537672 2.155340 3.329335 4.778174 2.765355 5.811405 1.100779 6.173925 2.711322 6.949445 3.879318 7.106737 6.038931 0.000000 2.229125 3.446463 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5.264350 6.736172 6.778676 2.748851 3.961240 2.621007 5.607878 1.771430 1.780707 0.000000 5.881734 4.862950 5.284222 3.424654 5.865774 4.670646 3.892804 6.079220 2.144328 7.187760 3.400710 7.533546 1.090016 4.948953 2.169703 2.481252 7.914794 7.264576 7.713490 4.319284 7.792141 8.093178 8.089705 0.000000 7.151063 6.459224 4.562919 3.914197 6.133488 5.351891 3.422535 5.742116 3.405854 7.612905 2.144959 6.969709 2.170768 6.218375 1.089819 4.307966 8.152081 8.019301 8.094985 2.509518 6.872949 7.608801 7.649731 2.472488 0.000000 0.996283 2.346682 5.959920 4.281341 3.906226 3.253037 5.541420 5.304628 4.506269 3.764726 6.695921 6.334879 5.823471 1.984496 6.803894 3.897600 4.392449 2.850247 4.445841 7.641779 7.322784 6.288480 6.521713 6.302268 7.821810 0.000000 0.7873164 0.6104999 0.3594480 -9.94168 -9.93865 -9.93476 -9.92865 -9.91006 -9.90936 -9.90895 -9.90565 -9.89732 -9.89146 -1.04729 -0.95728 -0.87669 -0.78612 -0.76864 -0.71608 -0.68978 -0.65268 -0.64971 -0.61604 -0.56252 -0.55709 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1.22045 1.24181 1.27236 1.32205 1.37308 1.45980 1.48746 1.55663 1.69573 22.27447 22.47514 22.51674 22.56744 22.57512 22.61682 22.63456 22.65532 22.68890 22.69383 22.77841 22.81867 31.56293 41.43683 41.53800 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81445 -18.77796 -13.99613 -10.04881 -9.95022 -9.94168 -9.93865 -9.93476 -9.92865 -9.91006 -9.90936 -9.90895 -9.90565 -9.89732 -9.89146 -1.04729 -0.95728 -0.87669 -0.78612 -0.76864 -0.71608 -0.68978 -0.65268 -0.64971 -0.61604 -0.56252 -0.55709 -0.54327 -0.49042 -0.47633 -0.45850 -0.42592 -0.42211 -0.41380 -0.40597 -0.40515 -0.38642 -0.37362 -0.36932 -0.36378 -0.35912 -0.35791 -0.34079 -0.33321 -0.31743 -0.31102 -0.30014 -0.28621 -0.27972 -0.24546 -0.22753 -0.21475 -0.20272 -0.09194 -0.05406 -0.05020 -0.01294 0.03062 0.04182 0.07997 0.10783 0.11177 0.11942 0.12682 0.13356 0.13739 0.13902 0.14466 0.15541 0.16301 0.17283 0.19223 0.19749 0.20624 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85942 0.95109 0.88134 1.17889 1.10618 1.17742 0.40786 0.32525 0.39452 1.13246 0.85920 0.97316 0.84889 1.12033 1.15707 1.13124 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0.81411 0.75580 0.53290 0.95046 0.91794 0.75289 0.13808 -0.05438 0.24175 0.51525 0.23046 0.50999 0.25640 0.50776 0.22395 0.50880 0.24908 0.51352 0.21947 0.50593 0.23305 0.50991 0.25983 0.51036 0.26352 0.51819 0.24890 0.51827 0.24575 0.47051 0.14697 1.6207 -0.5685 1.0158 1.9954 -70.3825 -84.3365 -92.3780 1.6427 1.1022 -5.5690 11.9831 -1.9708 -10.0123 1.6427 1.1022 -5.5690 -23.1897 -23.6895 -2.6004 16.4241 -10.3128 0.1169 4.1174 4.6244 22.6743 -8.8744 -1999.0601 -1564.0757 -173.8562 -60.9990 -25.1524 -66.7250 -99.0381 -35.5693 -20.3712 -534.5566 -421.2540 -312.2824 -17.2850 31.8036 -4.2296 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312338 0.000000 5.064294 5.194818 0.000000 3.611041 3.059824 2.486265 0.000000 2.948815 3.620125 2.463966 2.480235 0.000000 2.416862 2.461687 2.853346 1.449861 1.409875 0.000000 4.776388 4.466489 1.387004 1.447409 2.817120 2.469041 0.000000 4.331947 4.853337 1.346745 2.821895 1.453923 2.453615 2.356739 0.000000 4.137388 2.996346 3.765013 1.434140 3.822390 2.555377 2.474170 4.252215 0.000000 2.907312 4.111506 3.810015 3.901503 1.516178 2.583459 4.329002 2.547875 5.136261 0.000000 6.020416 5.458051 2.407774 2.492448 4.247372 3.788794 1.430628 3.644106 2.843235 5.757740 0.000000 5.369538 6.168770 2.429297 4.336655 2.581958 3.852364 3.720182 1.515516 5.765061 2.945060 4.832377 0.000000 5.502192 4.323023 4.216945 2.458820 4.936756 3.815832 2.831106 5.044736 1.397987 6.351377 2.445095 6.501525 0.000000 1.405878 1.253993 4.350909 2.527959 2.539069 1.497956 3.836503 3.850368 2.976130 3.042739 5.019375 5.120370 4.373505 0.000000 6.321991 5.404732 3.692250 2.860912 5.116105 4.308129 2.452637 4.807457 2.460500 6.621127 1.395768 6.114808 1.429724 5.235221 0.000000 3.774414 2.305733 4.666747 2.191882 4.210037 2.813318 3.468519 4.934783 1.092811 5.315872 3.935714 6.442161 2.160174 2.641126 3.448093 0.000000 3.060005 4.757401 4.238720 4.472925 2.170331 3.200938 4.835247 2.982541 5.695058 1.106727 6.235977 3.137790 6.888143 3.588683 7.126825 5.873840 0.000000 2.390141 3.547691 4.627488 4.180122 2.188618 2.749499 4.904311 3.469722 5.214330 1.098989 6.322450 4.010715 6.532714 2.645832 7.014265 5.171130 1.772216 0.000000 3.958754 4.924232 4.032137 4.574910 2.166906 3.389101 4.777600 2.721956 5.872116 1.103957 6.167609 2.644293 7.012751 3.970029 7.146354 6.130170 1.780209 1.787420 0.000000 6.899927 6.476047 2.584200 3.465501 4.832094 4.631814 2.163397 3.928708 3.936770 6.295013 1.094124 4.842463 3.454426 5.963410 2.185635 5.029321 6.723133 6.982914 6.574646 0.000000 6.294350 6.984192 2.468190 4.780830 3.472399 4.590915 3.854471 2.139377 6.157346 4.025981 4.699570 1.100215 6.683776 5.966706 6.066440 6.961047 4.165018 5.089526 3.731028 4.463821 0.000000 5.258114 6.453543 3.218167 4.875763 2.863852 4.196599 4.421877 2.184045 6.294711 2.829511 5.582739 1.105702 7.120576 5.302257 6.822710 6.885355 2.628989 3.919834 2.616532 5.635026 1.797592 0.000000 5.707105 6.359713 3.133939 4.859348 2.955299 4.257723 4.349789 2.180992 6.270948 2.999944 5.473613 1.107247 7.059794 5.409095 6.725336 6.881867 3.398585 3.955098 2.318329 5.496474 1.790433 1.778967 0.000000 6.127933 4.750062 5.312239 3.449214 5.922219 4.709432 3.926624 6.121054 2.159577 7.284166 3.432380 7.588654 1.095552 5.019817 2.188304 2.480676 7.818891 7.365845 7.982874 4.359544 7.778860 8.190953 8.131232 0.000000 7.387009 6.408172 4.572396 3.956152 6.182353 5.403426 3.448705 5.773617 3.445770 7.693096 2.166159 6.998487 2.191213 6.304331 1.095346 4.342438 8.183819 8.105699 8.187031 2.533583 6.829341 7.729571 7.614939 2.514503 0.000000 0.997147 2.362304 6.013817 4.367882 3.896012 3.270252 5.633446 5.303090 4.656582 3.724426 6.817379 6.329560 6.014182 1.962542 6.979417 4.078388 3.867606 3.002724 4.716525 7.747388 7.273994 6.201304 6.605764 6.503139 8.019797 0.000000 0.7795877 0.5966828 0.3497793 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= 169 169 169 169 169 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 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= 6328 NPrTT= 32733 LenC2= 5900 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.941026339217 -667.950092085599 -0.009065746382 -668.122337238870 -0.172245153270 -667.515281154635 0.607056084235 -668.169633466848 -0.654352312213 -668.225734290519 -0.056100823670 -668.227597094027 -0.001862803508 -668.227649437995 -0.000052343968 -668.227694588921 -0.000045150926 -668.227696734846 -0.000002145925 -668.227745968342 -0.000049233496 -668.227746120895 -0.000000152553 -668.227746106370 0.000000014525 -668.227746186979 -0.000000080608 -668.227746199655 -0.000000012677 -668.227746199940 -0.000000000285 -668.227746199967 -0.000000000028 -668.227746199982 -0.000000000014 -668.227746200 18 6.656683210768e+02 -3.447866992246e+03 1.169100981936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.37619473e-01 -2.23667150e-01 3.99645648e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014569231 0.001461923 0.027519914 -0.021583003 -0.042220595 -0.052807698 -0.019068290 0.003457322 0.000199316 0.001101049 -0.006878215 -0.002949998 0.001246488 0.016993140 0.003282701 -0.014981040 -0.010470093 -0.002464851 -0.001235705 0.015869902 0.000471706 0.007361904 -0.009358092 -0.000636893 0.015469725 -0.008333455 0.000039082 0.016663238 -0.005155473 0.001865706 0.013247196 0.013143708 0.000881445 0.001473616 0.012876094 -0.000323475 -0.015922817 0.000033632 0.000380234 0.015730007 0.028289031 0.033316688 -0.014348643 -0.010789231 -0.000586657 -0.000668958 -0.001511320 -0.000138192 0.000365318 0.003563282 0.000367840 -0.002289582 0.001226195 -0.001429584 0.002045930 0.003060466 -0.003439863 0.000998709 0.002028015 0.000053454 -0.002952536 -0.004437489 0.000030024 0.005080140 -0.000673158 0.002847847 0.005437985 -0.001076860 -0.002221278 -0.001657552 -0.003473506 -0.000222431 -0.003758469 0.001453165 -0.000012744 -0.002323941 0.000921611 -0.004022293 0.052807698 0.012170373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.236810928895 -668.236826994766 -0.000016065872 -668.236826710144 0.000000284623 -668.236827051673 -0.000000341529 -668.236827061135 -0.000000009463 -668.236827065723 -0.000000004588 -668.236827066100 -0.000000000376 -668.236827066124 -0.000000000024 -668.236827066148 -0.000000000024 -668.236827066 9 6.650046619984e+02 -3.428593190911e+03 1.159894878639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821496 -18.779089 -14.000732 -10.051688 -9.953432 -9.945869 -9.945128 -9.941316 -9.933954 -9.913995 -9.913731 -9.910627 -9.908655 -9.902308 -9.894686 -1.028412 -0.946584 -0.873371 -0.779385 -0.762976 -0.712618 -0.685611 -0.649338 -0.646454 -0.612667 -0.560904 -0.555232 -0.537794 -0.484333 -0.473629 -0.457004 -0.426736 -0.417337 -0.410246 -0.403969 -0.397423 -0.383201 -0.371321 -0.366274 -0.361047 -0.360584 -0.355439 -0.343618 -0.336843 -0.318199 -0.311457 -0.297921 -0.286201 -0.277646 -0.244055 -0.227838 -0.212683 -0.206909 -0.104382 -0.058916 -0.052983 -0.012939 0.028548 0.037388 0.078339 0.106484 0.109051 0.113803 0.121767 0.128399 0.134336 0.136841 0.141806 0.150494 0.160461 0.170048 0.182143 0.194338 0.199273 0.207104 0.213343 0.225296 0.234356 0.240010 0.247053 0.258835 0.267851 0.270639 0.281039 0.286171 0.298824 0.299870 0.310239 0.312543 0.329124 0.341531 0.344137 0.358005 0.365915 0.370004 0.371361 0.375184 0.382954 0.391293 0.403732 0.410863 0.417848 0.429596 0.437836 0.442915 0.455572 0.458448 0.469638 0.484672 0.517036 0.528236 0.539857 0.550729 0.554813 0.576360 0.599322 0.608371 0.614920 0.634144 0.669621 0.680784 0.692438 0.703851 0.738881 0.748521 0.764812 0.800976 0.818458 0.835633 0.860328 0.861300 0.883863 0.900343 0.947816 0.968584 0.973067 0.990043 0.994135 1.014471 1.041665 1.059562 1.084262 1.137615 1.145309 1.154834 1.160396 1.173951 1.207929 1.213961 1.234885 1.253356 1.322191 1.372255 1.445891 1.481705 1.564036 1.701706 22.270125 22.472069 22.506480 22.566170 22.574989 22.614066 22.623904 22.644167 22.680982 22.687305 22.760221 22.790403 31.557099 41.434413 41.534737 29.116053 29.116837 22.045110 15.955940 15.955239 15.953122 15.953286 15.954602 15.953063 15.955481 15.955622 15.954008 15.954063 15.955304 15.955195 2.503611 2.855295 1.801915 1.582586 1.622412 1.547308 1.594761 1.628072 1.580858 1.628801 1.592123 1.595281 1.666073 1.291223 1.583995 1.466968 2.147551 1.265992 1.553586 1.277837 1.339741 1.366777 1.531273 1.140076 1.400211 1.460914 1.083580 1.267392 1.717180 1.434972 1.538666 1.134180 2.222157 1.494667 2.399904 1.229089 1.301995 1.920386 1.828488 1.849743 1.501063 1.794051 1.680362 1.619545 1.136859 1.220349 1.421527 1.428317 1.837879 1.237255 1.227408 1.432405 1.244150 1.393776 1.444827 1.118314 1.300484 1.626458 1.373375 1.338248 1.643771 1.472891 1.665007 1.169769 1.428754 1.341229 1.696815 1.331315 1.450817 1.537737 1.745645 1.379646 1.658415 1.715183 1.859990 2.025398 1.759042 2.154939 1.841263 1.643331 2.124393 1.711578 1.776788 1.725004 1.882159 1.937454 1.826702 2.163191 1.696140 2.278893 1.657397 2.028163 2.133663 2.641399 1.833743 2.100381 1.936392 2.388955 2.786204 2.635666 2.133365 2.665756 2.181772 3.381281 2.057798 2.937278 2.094041 2.544719 2.300590 2.513809 2.640011 2.370071 2.469349 2.664030 2.777799 2.890895 2.486987 2.795051 2.840478 2.813238 2.900405 2.905248 2.890048 2.776675 2.713374 2.800645 2.764444 2.725602 2.636464 2.875079 2.878520 2.691618 2.990146 2.908414 2.630094 2.879374 2.755492 2.670240 3.472012 3.695890 4.656138 5.255017 57.413634 57.410156 57.401517 57.405723 57.405358 57.408676 57.395699 57.390926 57.399361 57.398297 57.389515 57.385483 80.068255 105.855800 105.841133 6.650046619984D+02 PT2976.100S 2018-04-24T12:11:33.000+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 C C C C C C C C C C C C H H H H H H H H H H H -0.414285 -0.195643 -0.020036 0.271419 0.213669 0.171053 -0.095885 0.006778 -0.359065 -0.830296 -0.324024 -0.790646 -0.261053 0.017815 -0.223932 0.254297 0.233609 0.268288 0.242124 0.267007 0.261018 0.230257 0.226126 0.232909 0.235976 0.382522 0.00000 -9.94587 -9.94513 -9.94132 -9.93395 -9.91400 -9.91373 -9.91063 -9.90866 -9.90231 -9.89469 -1.02841 -0.94658 -0.87337 -0.77939 -0.76298 -0.71262 -0.68561 -0.64934 -0.64645 -0.61267 -0.56090 -0.55523 -0.53779 -0.48433 -0.47363 -0.45700 -0.42674 -0.41734 -0.41025 -0.40397 -0.39742 -0.38320 -0.37132 -0.36627 -0.36105 -0.36058 -0.35544 -0.34362 -0.33684 -0.31820 -0.31146 -0.29792 -0.28620 -0.27765 -0.24405 -0.22784 -0.21268 -0.20691 -0.10438 -0.05892 -0.05298 -0.01294 0.02855 0.03739 0.07834 0.10648 0.10905 0.11380 0.12177 0.12840 0.13434 0.13684 0.14181 0.15049 0.16046 0.17005 0.18214 0.19434 0.19927 0.20710 0.21334 0.22530 0.23436 0.24001 0.24705 0.25883 0.26785 0.27064 0.28104 0.28617 0.29882 0.29987 0.31024 0.31254 0.32912 0.34153 0.34414 0.35801 0.36592 0.37000 0.37136 0.37518 0.38295 0.39129 0.40373 0.41086 0.41785 0.42960 0.43784 0.44292 0.45557 0.45845 0.46964 0.48467 0.51704 0.52824 0.53986 0.55073 0.55481 0.57636 0.59932 0.60837 0.61492 0.63414 0.66962 0.68078 0.69244 0.70385 0.73888 0.74852 0.76481 0.80098 0.81846 0.83563 0.86033 0.86130 0.88386 0.90034 0.94782 0.96858 0.97307 0.99004 0.99413 1.01447 1.04167 1.05956 1.08426 1.13762 1.14531 1.15483 1.16040 1.17395 1.20793 1.21396 1.23488 1.25336 1.32219 1.37225 1.44589 1.48170 1.56404 1.70171 22.27013 22.47207 22.50648 22.56617 22.57499 22.61407 22.62390 22.64417 22.68098 22.68730 22.76022 22.79040 31.55710 41.43441 41.53474 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82150 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85934 0.95517 0.89877 1.14905 1.10794 1.18104 0.38100 0.32451 0.42251 1.13255 0.85914 0.97559 0.87170 1.14233 1.14289 1.08643 0.39394 0.28682 0.34440 1.15978 0.83023 0.88900 0.76705 0.96584 1.12931 0.82364 -0.06420 0.24970 0.28062 1.17434 0.81376 0.75207 0.46654 0.90835 0.92197 0.77759 -0.13851 -0.17791 0.21663 1.17441 0.81380 0.75329 0.45701 0.91114 0.90987 0.74697 -0.11692 -0.07314 0.20395 1.17431 0.81383 0.75088 0.45196 0.92276 0.88343 0.80587 -0.11917 -0.06051 0.22865 1.17437 0.81380 0.76463 0.40155 0.92069 0.87948 0.78378 -0.01947 0.15680 0.22011 1.17444 0.81393 0.76761 0.38819 0.87832 0.91572 0.74991 0.04720 0.04573 0.21593 1.17436 0.81399 0.75201 0.56967 0.91806 0.94694 0.75387 0.02670 0.17261 0.23380 1.17417 0.81428 0.72196 0.74397 0.86247 0.94986 0.92728 0.15771 0.21332 0.22899 1.17440 0.81400 0.75611 0.54444 0.90980 0.95223 0.74706 0.06349 0.12593 0.23024 1.17419 0.81428 0.72496 0.72020 0.92629 0.89176 0.91799 0.21316 0.19585 0.20668 1.17442 0.81410 0.75463 0.54379 0.93167 0.92460 0.74635 0.05894 0.05969 0.24691 1.17464 0.81372 0.80075 0.31575 0.75823 0.91808 0.75693 0.15586 0.15375 0.10598 1.17442 0.81413 0.75560 0.54508 0.94453 0.91157 0.74763 0.13517 -0.04358 0.24554 0.51223 0.21891 0.50570 0.24525 0.51085 0.24411 0.50992 0.26416 0.51225 0.22288 0.50721 0.23273 0.50808 0.26563 0.50691 0.26270 0.51557 0.25442 0.51539 0.25122 0.47206 0.14543 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 C C C C C C C C C C C C H H H H H H H H H H H -0.411726 -0.235787 -0.030973 0.285178 0.219626 0.147985 -0.095748 0.003013 -0.362001 -0.794004 -0.317697 -0.785354 -0.255090 0.046312 -0.230103 0.268857 0.249043 0.245035 0.225924 0.264874 0.260063 0.226285 0.230389 0.230005 0.233390 0.382505 0.00000 6.83073493e-01 -1.18191599e-01 3.64869371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7362 -0.3004 0.9274 1.9912 -69.9672 -85.8411 -91.9165 0.8541 0.8333 -5.1146 12.6077 -3.2662 -9.3415 0.8541 0.8333 -5.1146 -22.5106 -13.7995 -4.9532 18.3811 -11.5230 -1.8088 5.4622 2.9444 19.1525 -7.3777 -2051.4082 -1635.7110 -161.4535 -65.1558 -37.5664 -74.6960 -75.3414 -50.8524 0.5707 -537.8944 -432.1895 -310.9869 -12.0271 17.4331 -7.3567 0 -668.2368271 6.619E-9 3.146E-5 9.3735155,-2.428312,-6.9452035,0.6350189,0.6195722,-3.8026163 C01 [X(C12H11N1O2)] 0.6830735 -0.1181916 0.3648694 @ -0.000085460 -0.000006084 -0.000068058 -0.000002707 0.000024301 0.000018399 -0.000063209 -0.000028467 0.000003633 0.000026545 0.000019560 -0.000001085 -0.000026510 0.000004600 -0.000003309 -0.000033300 0.000004190 0.000001328 0.000045774 0.000030644 -0.000009755 0.000074628 0.000026746 -0.000009347 -0.000069284 -0.000003126 0.000010534 0.000005890 -0.000061584 -0.000033975 -0.000044328 -0.000030482 0.000000818 -0.000018489 -0.000051218 0.000003674 0.000045214 -0.000044738 -0.000004486 0.000105454 -0.000072466 0.000044991 0.000004585 0.000062420 -0.000001286 0.000001037 0.000008852 0.000003495 0.000013094 0.000028350 0.000018777 -0.000005644 0.000030258 0.000018158 0.000006038 0.000020199 0.000007635 0.000004253 0.000003641 -0.000005221 0.000006867 0.000005589 -0.000005349 0.000009893 -0.000001549 -0.000004087 0.000004641 0.000011285 -0.000006431 -0.000010187 0.000009438 0.000004219 -0.000002955 -0.000006720 -0.000006239 0.000008163 0.000016363 0.000022969 190.13389999999993 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000292952 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4032.inp" -scrdir="/scratch/" chk=000292952-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292952 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000089 0.000035 0.110516 0.021175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.983427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.4568383681 172 404 172 53 53 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312338 0.000000 5.064294 5.194819 0.000000 3.611041 3.059824 2.486265 0.000000 2.948815 3.620125 2.463966 2.480234 0.000000 2.416862 2.461687 2.853346 1.449861 1.409875 0.000000 4.776388 4.466489 1.387004 1.447409 2.817120 2.469041 0.000000 4.331947 4.853338 1.346745 2.821895 1.453923 2.453615 2.356738 0.000000 4.137387 2.996346 3.765013 1.434140 3.822389 2.555377 2.474170 4.252215 0.000000 2.907312 4.111507 3.810015 3.901502 1.516178 2.583459 4.329001 2.547875 5.136261 0.000000 6.020416 5.458051 2.407774 2.492448 4.247372 3.788793 1.430628 3.644105 2.843235 5.757740 0.000000 5.369538 6.168771 2.429298 4.336655 2.581958 3.852365 3.720182 1.515516 5.765061 2.945060 4.832377 0.000000 5.502191 4.323023 4.216945 2.458819 4.936755 3.815831 2.831106 5.044735 1.397987 6.351376 2.445095 6.501525 0.000000 1.405878 1.253993 4.350909 2.527959 2.539069 1.497956 3.836503 3.850369 2.976130 3.042739 5.019375 5.120370 4.373505 0.000000 6.321991 5.404732 3.692250 2.860911 5.116105 4.308128 2.452637 4.807457 2.460500 6.621126 1.395768 6.114808 1.429724 5.235221 0.000000 3.774414 2.305732 4.666747 2.191882 4.210037 2.813318 3.468520 4.934783 1.092811 5.315872 3.935714 6.442161 2.160174 2.641126 3.448093 0.000000 3.060005 4.757401 4.238720 4.472925 2.170331 3.200938 4.835246 2.982542 5.695058 1.106728 6.235977 3.137790 6.888143 3.588683 7.126825 5.873840 0.000000 2.390140 3.547691 4.627488 4.180122 2.188618 2.749499 4.904310 3.469723 5.214330 1.098989 6.322450 4.010716 6.532714 2.645832 7.014265 5.171130 1.772216 0.000000 3.958754 4.924232 4.032136 4.574910 2.166905 3.389101 4.777599 2.721956 5.872116 1.103957 6.167609 2.644292 7.012750 3.970029 7.146353 6.130170 1.780209 1.787420 0.000000 6.899926 6.476047 2.584200 3.465500 4.832094 4.631813 2.163397 3.928707 3.936770 6.295013 1.094124 4.842464 3.454425 5.963410 2.185634 5.029321 6.723133 6.982914 6.574646 0.000000 6.294349 6.984193 2.468190 4.780830 3.472399 4.590915 3.854471 2.139376 6.157346 4.025980 4.699570 1.100215 6.683776 5.966706 6.066440 6.961048 4.165017 5.089526 3.731027 4.463822 0.000000 5.258114 6.453543 3.218167 4.875763 2.863852 4.196598 4.421876 2.184045 6.294711 2.829510 5.582739 1.105702 7.120575 5.302257 6.822709 6.885355 2.628988 3.919834 2.616531 5.635027 1.797592 0.000000 5.707105 6.359713 3.133940 4.859348 2.955300 4.257723 4.349789 2.180993 6.270948 2.999944 5.473613 1.107247 7.059794 5.409095 6.725336 6.881867 3.398585 3.955099 2.318329 5.496475 1.790433 1.778968 0.000000 6.127933 4.750062 5.312240 3.449214 5.922219 4.709432 3.926625 6.121054 2.159577 7.284166 3.432380 7.588655 1.095553 5.019817 2.188304 2.480676 7.818892 7.365845 7.982874 4.359543 7.778860 8.190953 8.131233 0.000000 7.387008 6.408172 4.572395 3.956152 6.182353 5.403426 3.448706 5.773617 3.445770 7.693095 2.166159 6.998487 2.191213 6.304331 1.095346 4.342438 8.183819 8.105699 8.187030 2.533582 6.829341 7.729571 7.614939 2.514504 0.000000 0.997148 2.362304 6.013817 4.367882 3.896012 3.270253 5.633446 5.303091 4.656582 3.724426 6.817379 6.329560 6.014182 1.962542 6.979417 4.078389 3.867606 3.002724 4.716525 7.747388 7.273994 6.201303 6.605765 6.503140 8.019797 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,13,15,9,11,5,8,4,7,6,14,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1N2C3C3C3C3C3C3CC3CC3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s3s4;s3s5;s4;s5;s7;s8;s9;s1s2s6;s11s13;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7795877 0.5966829 0.3497793 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= 6328 NPrTT= 32733 LenC2= 5900 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.955164286224 -668.043902853508 -0.088738567284 -668.079162490585 -0.035259637077 -667.674869792608 0.404292697977 -668.206563731697 -0.531693939089 -668.232148542602 -0.025584810905 -668.236543289477 -0.004394746875 -668.236735347306 -0.000192057830 -668.236767823919 -0.000032476613 -668.236772230926 -0.000004407007 -668.236828597405 -0.000056366480 -668.236828637187 -0.000000039782 -668.236828720949 -0.000000083762 -668.236828786134 -0.000000065185 -668.236828805393 -0.000000019258 -668.236828806240 -0.000000000847 -668.236828806317 -0.000000000077 -668.236828806329 -0.000000000012 -668.236828806322 0.000000000007 -668.236828806 19 6.650046402823e+02 -3.428593206956e+03 1.159894899499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281432. 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= 14878 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= 7.79D-15 1.23D-09 XBig12= 5.59D+02 1.50D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.64D+02 2.40D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 6.42D-01 8.12D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 3.65D-04 1.70D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.51D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 5.43D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.20D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.681 12.358 163.247 0.878 1.767 70.389 424.140 38.779 344.790 8.416 15.376 122.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1235.900S 2018-04-24T12:16:49.000+02:00 -18.82150 -18.77909 -14.00073 -10.05169 -9.95343 -9.94587 -9.94513 -9.94131 -9.93396 -9.91400 -9.91373 -9.91063 -9.90866 -9.90231 -9.89469 -1.02841 -0.94658 -0.87337 -0.77939 -0.76298 -0.71262 -0.68561 -0.64934 -0.64645 -0.61267 -0.56090 -0.55523 -0.53779 -0.48434 -0.47363 -0.45700 -0.42674 -0.41734 -0.41024 -0.40397 -0.39742 -0.38320 -0.37132 -0.36628 -0.36105 -0.36058 -0.35544 -0.34362 -0.33684 -0.31820 -0.31146 -0.29792 -0.28620 -0.27764 -0.24405 -0.22784 -0.21268 -0.20691 -0.10438 -0.05892 -0.05298 -0.01294 0.02855 0.03739 0.07834 0.10647 0.10905 0.11380 0.12177 0.12839 0.13434 0.13684 0.14181 0.15050 0.16046 0.17005 0.18214 0.19433 0.19927 0.20710 0.21334 0.22530 0.23436 0.24001 0.24705 0.25885 0.26784 0.27064 0.28103 0.28617 0.29881 0.29986 0.31023 0.31253 0.32912 0.34153 0.34415 0.35800 0.36592 0.37000 0.37136 0.37520 0.38293 0.39130 0.40370 0.41086 0.41782 0.42959 0.43785 0.44292 0.45560 0.45845 0.46964 0.48467 0.51703 0.52824 0.53987 0.55073 0.55482 0.57637 0.59931 0.60837 0.61492 0.63414 0.66963 0.68079 0.69245 0.70387 0.73888 0.74853 0.76480 0.80097 0.81845 0.83563 0.86033 0.86130 0.88386 0.90034 0.94781 0.96858 0.97307 0.99004 0.99412 1.01447 1.04165 1.05956 1.08427 1.13762 1.14531 1.15485 1.16039 1.17395 1.20794 1.21396 1.23488 1.25335 1.32220 1.37225 1.44589 1.48170 1.56403 1.70171 22.27013 22.47207 22.50648 22.56617 22.57499 22.61407 22.62390 22.64417 22.68098 22.68731 22.76022 22.79040 31.55710 41.43441 41.53474 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 C C C C C C C C C C C C H H H H H H H H H H H -0.411726 -0.235768 -0.030927 0.285269 0.219732 0.147972 -0.095868 0.002851 -0.361967 -0.794052 -0.317675 -0.785330 -0.255107 0.046296 -0.230082 0.268842 0.249055 0.245050 0.225936 0.264875 0.260063 0.226277 0.230384 0.230011 0.233382 0.382507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.029219 -0.235768 -0.030927 0.285269 0.219732 0.147972 -0.095868 0.002851 -0.093124 -0.074011 -0.052801 -0.068607 -0.025096 0.046296 0.003301 0.00000 6.97037706e-01 -1.41090676e-01 3.28623113e-01 2.08681500e+02 1.23581037e+01 1.63247299e+02 8.77678671e-01 1.76718539e+00 7.03887388e+01 -9.9688 -5.8294 -0.0003 -0.0002 0.0005 9.3965 44.8718 78.5508 87.5643 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 44.5874 78.5449 87.4719 97.9023 131.2983 177.0463 191.4213 258.6960 267.1885 303.6390 338.3150 363.3806 372.9057 438.2350 445.7333 460.0160 497.5434 535.7266 591.3480 595.3487 628.1734 645.8037 667.2314 681.9015 727.7310 778.4333 799.2850 819.7143 851.7991 884.1354 930.9498 969.2820 997.4252 1004.8507 1016.7912 1027.1181 1037.0761 1052.3461 1075.8171 1108.4856 1152.2939 1184.6439 1246.4021 1251.9350 1295.9040 1316.7783 1364.0113 1379.8818 1390.5712 1406.4806 1416.4047 1438.0276 1455.6042 1459.6269 1471.7781 1474.9847 1495.9104 1554.6143 1568.8230 1618.5018 1636.0420 2978.2235 2989.0165 3054.8287 3067.3310 3119.7605 3124.1096 3133.5616 3150.2098 3169.5173 3178.5539 3495.7709 3.5638 4.3157 1.4504 2.9583 3.5681 1.1110 4.7013 4.7443 3.6917 3.6239 3.8923 3.3904 5.8942 4.5380 4.1063 4.7499 3.2681 3.3435 3.0603 4.2040 1.6333 5.4309 5.3202 3.4385 4.2962 1.4675 3.2621 5.2307 3.8379 1.6720 7.7028 1.3675 1.3317 1.6886 1.6940 1.9576 2.0024 1.6943 2.0912 2.2542 1.5398 1.3594 2.7076 2.1765 2.0580 3.6701 7.1971 3.3461 1.2929 1.1879 5.1546 1.6906 1.1534 1.5671 1.2088 1.0946 2.0593 7.0075 7.0387 6.1735 8.7298 1.0395 1.0417 1.0959 1.0944 1.0978 1.0967 1.0863 1.0907 1.0963 1.0973 1.0638 0.0042 0.0157 0.0065 0.0167 0.0362 0.0205 0.1015 0.1871 0.1553 0.1969 0.2625 0.2638 0.4829 0.5135 0.4807 0.5922 0.4767 0.5654 0.6305 0.8779 0.3797 1.3345 1.3955 0.9420 1.3405 0.5239 1.2278 2.0708 1.6406 0.7701 3.9333 0.7570 0.7806 1.0046 1.0319 1.2168 1.2689 1.1055 1.4260 1.6319 1.2046 1.1241 2.4783 2.0099 2.0363 3.7493 7.8894 3.7538 1.4730 1.3845 6.0929 2.0598 1.4399 1.9671 1.5428 1.4031 2.7151 9.9784 10.2068 9.5281 13.7671 5.4325 5.4833 6.0256 6.0666 6.2953 6.3064 6.2845 6.3775 6.4886 6.5321 7.6593 1.2169 0.5686 2.0244 0.0346 4.5459 0.0757 1.4148 0.3062 3.7671 1.3199 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