Gaussian 09 GINC-KIMIK2065 CBGUSER 000020896 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10839999999996 0 1 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29162.inp" -scrdir="/scratch/" chk=000020896.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 000020896 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 11 11 12 11 24 25 12 26 27 12 28 29 7 8 13 14 9 15 16 10 17 18 19 20 21 22 23 1.4638 1.2921 1.3808 1.3086 1.378 1.0136 1.0145 1.3744 1.0141 1.0142 1.3774 1.0141 1.0143 1.5314 1.529 1.0968 1.0965 1.5246 1.0972 1.0966 1.5204 1.0963 1.0962 1.0967 1.0967 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 11 11 11 24 12 12 26 12 12 28 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 1 1 1 7 7 19 8 8 8 21 21 22 1 1 2 2 2 4 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 24 25 25 26 27 27 28 29 29 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 2 3 3 4 5 5 117.0649 117.7248 122.42 120.6786 116.9009 121.5164 121.0998 117.3838 121.9196 121.1271 116.9533 111.2491 109.5856 110.0418 109.5171 109.2139 107.1411 112.4938 109.2757 109.5434 109.4585 108.8082 107.1146 111.498 109.8617 109.8642 109.1981 109.0828 107.2342 109.8675 110.4622 110.3728 109.3055 108.2476 108.5376 110.2591 110.9881 111.0084 108.0869 108.0814 108.3111 114.2324 127.4481 118.3092 120.7296 127.0857 112.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 11 11 24 24 25 25 26 26 27 27 28 28 29 29 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 12 12 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 19 20 2 3 1 3 4 5 1 2 1 2 2 5 2 5 2 4 2 4 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 23 177.7852 -61.5487 58.4875 -179.5458 -0.7463 -89.9985 91.084 -179.8064 0.3607 0.8972 179.6538 -179.3698 -0.6132 179.9873 -0.1566 0.0918 179.9479 0.0387 -179.8062 179.9337 0.0888 177.62 -60.5918 56.4706 56.3663 178.1545 -64.7831 -61.2007 60.5875 177.6499 178.7606 -60.0375 57.7023 -59.9457 61.2563 178.996 57.0979 178.2998 -63.9604 61.4193 -59.9427 -177.9902 -60.265 178.373 60.3255 -177.0117 61.6263 -56.4212 179.9064 60.1678 -60.3487 58.3187 -61.4198 178.0637 -58.5807 -178.3192 61.1642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5204 LenP2D= 17273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00278 0.00379 0.00464 0.00493 0.00627 0.01318 0.01594 0.01745 0.02016 0.02083 0.02338 0.02542 0.03206 0.03479 0.03550 0.03693 0.04579 0.04850 0.04864 0.04970 0.05195 0.05536 0.05632 0.06107 0.08387 0.08441 0.08453 0.11171 0.12258 0.12276 0.12337 0.13284 0.14099 0.15920 0.15954 0.15996 0.16010 0.16025 0.16049 0.16395 0.17991 0.19732 0.21703 0.21948 0.22026 0.22766 0.23202 0.24649 0.25174 0.27460 0.29351 0.29569 0.30138 0.30570 0.30874 0.33989 0.34039 0.34052 0.34092 0.34108 0.34142 0.34227 0.34250 0.34278 0.34320 0.34616 0.36194 0.39687 0.42960 0.45287 0.45332 0.45414 0.45613 0.46058 0.49334 0.52606 0.55928 0.63671 0.69461 1.39354 RFO step: Lambda=-9.49626180D-08. 1 2 3 0.00171080 0.00000206 0.00000000 0.00000183 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.78557 2.52785 2.64079 2.54071 2.63421 1.91718 1.92061 2.62157 1.91817 1.92034 2.59029 2.03217 1.92407 2.91695 2.92062 2.09920 2.09367 2.91608 2.09496 2.09742 2.91789 2.09732 2.09688 2.11351 2.10884 2.08993 2.09103 2.09104 2.08619 2.09465 2.12931 2.04846 2.10532 2.14073 2.04095 2.10149 1.93359 2.14393 2.20565 1.97655 1.90618 1.89961 1.90635 1.91652 1.85465 1.97433 1.91339 1.91145 1.89075 1.90328 1.86751 1.97169 1.90814 1.90398 1.91124 1.91201 1.85299 1.92718 1.94737 1.93442 1.89047 1.90057 1.86182 1.94802 1.93619 1.93579 1.88182 1.88270 1.87653 2.16799 2.16411 1.95109 2.03472 2.16176 2.08670 -3.04446 -0.94103 1.13112 -3.13228 0.00862 0.01239 -3.12859 3.14117 0.00050 0.00391 -3.13830 3.13107 -0.01114 -3.14117 -0.00047 -0.00394 3.13676 -0.00174 3.14081 3.13328 -0.00736 -3.07835 -0.96610 1.07793 1.07630 -3.09463 -1.05060 -0.94153 1.17072 -3.06843 -3.12903 -0.99610 1.02324 -1.00059 1.13234 -3.13151 1.02677 -3.12349 -1.10415 1.15728 -0.97987 -2.99822 -0.96773 -3.10488 1.15996 -2.99442 1.15161 -0.86674 -3.13613 1.04800 -1.03624 1.01587 -1.08318 3.11576 -1.00973 -3.10878 1.09017 0.00003 -0.00001 0.00007 -0.00005 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00001 0.00004 -0.00002 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 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00006 0.00007 0.00008 -0.00003 -0.00015 -0.00002 -0.00006 -0.00008 0.00000 0.00003 0.00003 0.00033 0.00002 0.00007 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00000 0.00003 0.00004 0.00004 0.00015 0.00002 0.00003 0.00002 -0.00027 0.00012 -0.00003 -0.00004 0.00008 0.00007 -0.00017 0.00011 -0.00021 0.00018 0.00002 -0.00009 0.00001 -0.00005 0.00004 0.00010 -0.00001 0.00005 -0.00002 0.00005 -0.00015 0.00001 0.00007 -0.00007 -0.00004 0.00004 0.00007 0.00002 -0.00002 -0.00001 -0.00010 0.00018 0.00011 -0.00009 -0.00009 0.00002 -0.00006 -0.00003 0.00004 0.00003 -0.00001 -0.00027 0.00017 0.00010 -0.00001 0.00001 0.00001 -0.00160 -0.00155 -0.00161 0.00051 0.00074 -0.00002 -0.00023 -0.00046 -0.00038 -0.00062 -0.00041 0.00032 0.00053 -0.00131 -0.00138 0.00080 0.00072 0.00051 0.00059 -0.00113 -0.00105 -0.00030 -0.00048 -0.00038 -0.00030 -0.00048 -0.00038 -0.00027 -0.00045 -0.00035 0.00026 0.00028 0.00025 0.00025 0.00027 0.00024 0.00032 0.00034 0.00031 -0.00046 -0.00039 -0.00029 -0.00035 -0.00029 -0.00019 -0.00035 -0.00029 -0.00019 -0.00021 -0.00025 -0.00018 -0.00017 -0.00020 -0.00014 -0.00020 -0.00023 -0.00016 0.00005 0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00005 0.00006 -0.00002 0.00001 -0.00004 0.00010 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00009 0.00005 -0.00005 -0.00003 0.00010 -0.00010 -0.00006 0.00015 0.00002 -0.00003 0.00006 0.00003 0.00001 -0.00010 0.00004 0.00003 -0.00010 0.00012 -0.00006 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00003 -0.00014 0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00010 0.00000 -0.00011 -0.00009 0.00003 0.00006 -0.00083 -0.00074 -0.00084 0.00017 0.00022 0.00038 0.00033 -0.00027 -0.00072 0.00082 0.00087 0.00006 0.00011 -0.00235 -0.00191 0.00026 0.00070 0.00044 -0.00003 -0.00089 -0.00136 -0.00036 -0.00016 -0.00023 -0.00039 -0.00019 -0.00026 -0.00028 -0.00008 -0.00016 -0.00006 -0.00003 -0.00006 -0.00006 -0.00004 -0.00006 -0.00015 -0.00013 -0.00015 0.00024 0.00016 0.00013 0.00009 0.00001 -0.00002 0.00009 0.00001 -0.00001 0.00004 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00005 0.00010 0.00011 0.00007 -0.00008 -0.00012 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00043 0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00003 0.00004 0.00011 0.00000 0.00002 0.00002 -0.00023 0.00010 0.00000 -0.00014 0.00014 0.00001 -0.00021 0.00021 -0.00031 0.00012 0.00017 -0.00007 -0.00002 0.00000 0.00007 0.00012 -0.00011 0.00009 0.00001 -0.00005 -0.00004 -0.00005 0.00004 -0.00003 -0.00002 0.00003 0.00006 0.00001 -0.00004 0.00004 -0.00008 0.00004 0.00013 -0.00003 -0.00011 0.00004 -0.00005 -0.00004 0.00005 0.00003 -0.00003 -0.00016 0.00017 -0.00001 -0.00010 0.00004 0.00006 -0.00243 -0.00229 -0.00245 0.00068 0.00097 0.00036 0.00010 -0.00072 -0.00110 0.00020 0.00046 0.00038 0.00064 -0.00365 -0.00329 0.00106 0.00142 0.00095 0.00056 -0.00202 -0.00241 -0.00065 -0.00063 -0.00061 -0.00068 -0.00066 -0.00064 -0.00055 -0.00053 -0.00051 0.00020 0.00025 0.00020 0.00019 0.00023 0.00018 0.00017 0.00021 0.00016 -0.00022 -0.00023 -0.00016 -0.00026 -0.00028 -0.00020 -0.00026 -0.00028 -0.00020 -0.00018 -0.00022 -0.00013 -0.00017 -0.00022 -0.00012 -0.00016 -0.00021 -0.00011 2.78567 2.52796 2.64086 2.54063 2.63408 1.91717 1.92061 2.62156 1.91815 1.92038 2.59029 2.03260 1.92408 2.91699 2.92061 2.09919 2.09365 2.91608 2.09499 2.09743 2.91789 2.09735 2.09691 2.11355 2.10895 2.08993 2.09104 2.09106 2.08595 2.09476 2.12931 2.04833 2.10545 2.14075 2.04074 2.10169 1.93328 2.14404 2.20582 1.97648 1.90616 1.89961 1.90642 1.91664 1.85454 1.97442 1.91341 1.91140 1.89072 1.90323 1.86755 1.97166 1.90811 1.90401 1.91131 1.91202 1.85294 1.92722 1.94729 1.93447 1.89060 1.90054 1.86171 1.94807 1.93614 1.93576 1.88187 1.88274 1.87650 2.16782 2.16428 1.95108 2.03462 2.16180 2.08676 -3.04690 -0.94333 1.12867 -3.13160 0.00958 0.01275 -3.12848 3.14044 -0.00060 0.00411 -3.13785 3.13145 -0.01051 3.13836 -0.00376 -0.00288 3.13818 -0.00079 3.14137 3.13126 -0.00977 -3.07900 -0.96673 1.07732 1.07562 -3.09530 -1.05124 -0.94208 1.17019 -3.06894 -3.12882 -0.99585 1.02344 -1.00040 1.13257 -3.13133 1.02693 -3.12328 -1.10399 1.15706 -0.98011 -2.99837 -0.96800 -3.10516 1.15975 -2.99468 1.15133 -0.86694 -3.13631 1.04778 -1.03637 1.01570 -1.08340 3.11564 -1.00988 -3.10898 1.09006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.006585 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.265415e-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 R28 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 9 11 11 12 11 24 25 12 26 27 12 28 29 7 8 13 14 9 15 16 10 17 18 19 20 21 22 23 1.4741 1.3377 1.3974 1.3445 1.394 1.0145 1.0163 1.3873 1.0151 1.0162 1.3707 1.0754 1.0182 1.5436 1.5455 1.1108 1.1079 1.5431 1.1086 1.1099 1.5441 1.1099 1.1096 1.1184 1.116 1.1059 1.1065 1.1065 -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 = 0.0001|-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 A45 A46 A47 9 11 11 11 24 12 12 26 12 12 28 7 7 7 8 8 13 6 6 6 9 9 15 6 6 6 10 10 17 1 1 1 7 7 19 8 8 8 21 21 22 1 1 2 2 2 4 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 24 25 25 26 27 27 28 29 29 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 21 22 23 22 23 23 2 3 3 4 5 5 119.5297 120.0149 122.0007 117.3684 120.6257 122.6551 116.9381 120.4064 110.7867 122.8379 126.3743 113.248 109.2158 108.8398 109.2256 109.8086 106.2636 113.121 109.6294 109.518 108.3322 109.0499 107.0003 112.9698 109.3282 109.09 109.5062 109.5501 106.1683 110.4192 111.5758 110.8342 108.3158 108.8949 106.6742 111.6135 110.9358 110.9128 107.8204 107.871 107.517 124.2166 123.9943 111.7891 116.581 123.8598 119.5591 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 11 9 9 12 12 11 11 24 24 25 25 26 26 27 27 28 28 29 29 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 12 12 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 19 20 2 3 1 3 4 5 1 2 1 2 2 5 2 5 2 4 2 4 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 21 22 23 21 22 23 21 22 -174.435 -53.9173 64.8086 -179.4665 0.4937 0.7097 -179.2548 179.9756 0.0289 0.2238 -179.8116 179.3969 -0.6385 180.024 -0.027 -0.2257 179.7233 -0.0998 179.9551 179.5236 -0.4216 -176.3765 -55.3535 61.7609 61.6676 -177.3094 -60.195 -53.9456 67.0774 -175.8082 -179.28 -57.0722 58.6275 -57.3295 64.8783 -179.4221 58.8294 -178.9628 -63.2631 66.3074 -56.1425 -171.7851 -55.4469 -177.8967 66.4606 -171.5678 65.9823 -49.6603 -179.6872 60.0462 -59.372 58.2048 -62.0618 178.5199 -57.8532 -178.1198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245161 0.000000 2.394533 2.368543 0.000000 4.249981 2.332244 4.376869 0.000000 3.300605 2.404869 3.407699 2.283788 0.000000 2.972323 4.986925 5.041347 6.385472 5.020837 0.000000 2.446168 4.682067 4.307864 6.532611 5.305539 1.531431 0.000000 4.385538 6.373126 6.524604 7.661207 6.420223 1.528958 2.525910 0.000000 1.463786 3.597483 2.803921 5.637602 4.348544 2.540867 1.524551 3.892086 0.000000 5.326071 7.056584 7.466733 7.938286 6.681096 2.520577 3.879656 1.520442 5.061187 0.000000 1.292144 1.380774 1.377985 3.580122 2.784292 4.186180 3.644302 5.644295 2.352339 6.510245 0.000000 3.013313 1.308599 3.138866 1.374375 1.377384 5.290483 5.332281 6.669700 4.334188 7.093013 2.302211 0.000000 3.307316 5.215921 5.016769 6.501294 4.811821 1.096767 2.162001 2.158954 2.757085 2.760470 4.344171 5.351180 0.000000 2.650533 4.346433 4.890355 5.508527 4.354684 1.096463 2.167585 2.154847 2.801707 2.733090 3.817253 4.535680 1.764648 0.000000 2.693126 4.775827 4.702923 6.653872 5.779646 2.158360 1.097206 2.765045 2.154665 4.166066 3.903887 5.564447 3.064816 2.497206 0.000000 3.386735 5.627383 4.891508 7.543730 6.183634 2.161309 1.096562 2.736041 2.145848 4.161454 4.472634 6.297063 2.521920 3.070375 1.764779 0.000000 4.971798 7.092591 6.914555 8.530110 7.143465 2.162973 2.768472 1.096266 4.174690 2.147033 6.206376 7.452683 2.499930 3.063828 3.122304 2.523639 0.000000 4.550753 6.475283 6.811144 7.806296 6.852363 2.162965 2.749882 1.096212 4.186834 2.145517 5.840297 6.893828 3.066919 2.513098 2.534608 3.044194 1.765100 0.000000 2.113728 3.966563 2.804430 5.830741 4.171758 2.778871 2.152333 4.177320 1.096702 5.190917 2.680108 4.471921 2.542738 3.154037 3.058857 2.479553 4.342229 4.714819 0.000000 2.112643 3.947607 2.753228 6.178963 5.080807 3.471897 2.138737 4.660795 1.096736 5.959413 2.658260 4.894604 3.746088 3.796767 2.465082 2.429293 4.806392 4.821260 1.780558 0.000000 6.308680 8.067960 8.484772 8.942345 7.759886 3.471270 4.679248 2.159187 5.982521 1.094486 7.525523 8.136542 3.760318 3.739707 4.840354 4.822689 2.473207 2.473099 6.154765 6.807261 0.000000 5.556942 7.252946 7.491784 8.055167 6.553095 2.781515 4.206820 2.168525 5.214770 1.094725 6.650746 7.166889 2.570010 3.088231 4.732939 4.398331 2.504150 3.064615 5.111747 6.166067 1.772084 0.000000 5.183431 6.649609 7.397861 7.283258 6.236416 2.783241 4.195044 2.168757 5.225745 1.094695 6.310723 6.583714 3.129434 2.542438 4.365463 4.717853 3.065821 2.501020 5.435092 6.178374 1.771999 1.774765 0.000000 2.712455 3.305566 1.013582 5.338094 4.123992 4.947964 4.067437 6.388352 2.557340 7.423726 2.103282 4.051585 4.842864 5.019911 4.576582 4.438961 6.620868 6.736257 2.376899 2.315196 8.410281 7.398092 7.503708 0.000000 3.285277 2.573418 1.014521 4.255463 3.556336 6.004066 5.316944 7.499468 3.817737 8.386839 2.086785 3.200790 5.945655 5.780873 5.676625 5.902424 7.914385 7.780263 3.768384 3.715515 9.421058 8.386234 8.261175 1.728325 0.000000 5.005269 3.252532 5.128977 1.014134 2.459163 6.863209 7.185264 8.100370 6.340884 8.206342 4.392459 2.091548 6.877987 5.960859 7.380994 8.187146 8.987364 8.317368 6.420277 6.968699 9.206738 8.238502 7.501448 6.052692 4.976408 0.000000 4.632696 2.579702 4.757821 1.014221 3.231798 6.911448 6.939059 8.135845 6.068618 8.483337 3.950087 2.087475 7.155782 6.013982 6.912154 7.970302 9.026746 8.154850 6.404618 6.495951 9.447679 8.706812 7.797026 5.754417 4.579825 1.732997 0.000000 2.929813 2.708849 3.015121 3.235479 1.014072 4.437956 4.689388 5.888047 3.695480 6.226989 2.554544 2.098225 4.087461 3.955442 5.314056 5.467069 6.501895 6.426703 3.333131 4.468639 7.320613 6.013552 5.935281 3.528761 3.345420 3.473232 4.128217 0.000000 4.261067 3.301033 4.365097 2.454205 1.014289 5.669418 6.137234 6.987046 5.275861 7.048205 3.797257 2.090541 5.379674 4.958603 6.635182 7.006326 7.738685 7.465378 5.027604 6.056314 8.110462 6.840069 6.531607 5.059393 4.417439 2.192270 3.468390 1.729029 0.000000 1.3174829 0.3938175 0.3271842 -10.00259 -9.95898 -9.88835 -9.86376 -9.85919 -9.85910 -9.85529 -0.91039 -0.86557 -0.79631 -0.78219 -0.77169 -0.70284 -0.65731 -0.60220 -0.57253 -0.53833 -0.50880 -0.49776 -0.49512 -0.49148 -0.46890 -0.43752 -0.42738 -0.40566 -0.38513 -0.38274 -0.35669 -0.34537 -0.33883 -0.33203 -0.30734 -0.29452 -0.27731 -0.26468 -0.25666 -0.24998 -0.22125 -0.20723 -0.18597 -0.16323 -0.15912 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01053 -14.00533 -13.99894 -13.94770 -13.92845 -10.00259 -9.95898 -9.88835 -9.86376 -9.85919 -9.85910 -9.85529 -0.91039 -0.86557 -0.79631 -0.78219 -0.77169 -0.70284 -0.65731 -0.60220 -0.57253 -0.53833 -0.50880 -0.49776 -0.49512 -0.49148 -0.46890 -0.43752 -0.42738 -0.40566 -0.38513 -0.38274 -0.35669 -0.34537 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 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0.27261 0.52000 0.30636 0.52025 0.29076 0.51939 0.27867 0.52166 0.29790 0.52161 0.27420 0.51689 0.27007 0.51623 0.27751 0.51551 0.27027 0.49553 0.17082 0.49324 0.19276 0.49895 0.20656 0.48874 0.17520 0.49002 0.15887 0.49823 0.20400 -3.3396 -1.2649 -4.2647 5.5625 -64.4514 -60.8643 -72.2513 10.0782 5.2529 -1.9099 1.4043 4.9913 -6.3956 10.0782 5.2529 -1.9099 -92.6607 -1.4240 -0.1085 -60.1006 -29.0371 2.2539 -18.5925 -5.9802 -11.9829 4.4482 -3267.7390 -849.9307 -229.4227 174.2053 -25.4647 106.3521 -6.8485 -5.1985 6.8538 -588.5640 -574.6155 -173.7264 -37.2357 30.3441 32.7108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417560 0.000000 2.411979 2.311307 0.000000 4.207086 2.324087 4.628283 0.000000 2.565833 2.395859 4.188743 2.383189 0.000000 3.072779 5.249832 5.037290 6.555291 4.408381 0.000000 2.478161 4.891568 4.364752 6.463949 4.345999 1.543582 0.000000 4.453154 6.602966 6.549244 7.635985 5.358934 1.545525 2.579647 0.000000 1.474062 3.750617 2.846437 5.676875 3.947740 2.575757 1.543123 3.958315 0.000000 5.457266 7.342024 7.470666 8.139185 6.000011 2.575931 3.958259 1.544083 5.151184 0.000000 1.337682 1.397447 1.393961 3.619981 2.808160 4.277055 3.732945 5.719529 2.430223 6.611458 0.000000 2.822834 1.344487 3.569172 1.387277 1.370723 5.268522 5.094808 6.422816 4.294995 7.054877 2.374911 0.000000 3.501019 5.554322 5.033551 7.033164 5.087704 1.110847 2.178376 2.180206 2.833249 2.798396 4.511964 5.757045 0.000000 2.690268 4.550728 4.770901 5.620051 3.512677 1.107923 2.171323 2.185561 2.765584 2.818140 3.807075 4.403592 1.775055 0.000000 2.675073 4.970351 4.798180 6.285615 4.053080 2.182055 1.108603 2.793158 2.164800 4.243172 3.975883 4.965855 3.095891 2.550873 0.000000 3.425068 5.831368 4.968990 7.520851 5.437653 2.181589 1.109907 2.842169 2.175123 4.267398 4.577799 6.142079 2.510438 3.089445 1.783368 0.000000 5.053503 7.343823 6.998317 8.554657 6.270843 2.180800 2.802612 1.109856 4.261503 2.181839 6.324423 7.287748 2.540974 3.098830 3.092400 2.611646 0.000000 4.537512 6.621557 6.819043 7.437372 5.079611 2.177535 2.810935 1.109620 4.227892 2.182229 5.848811 6.276185 3.093772 2.533516 2.567444 3.188383 1.774512 0.000000 2.153192 4.082977 2.761432 6.145158 4.625478 2.777893 2.171824 4.241213 1.118423 5.249887 2.736015 4.803866 2.575132 3.041272 3.082242 2.532712 4.470768 4.761119 0.000000 2.142039 4.117815 2.902635 6.128147 4.551455 3.521389 2.177587 4.752435 1.115950 6.070698 2.794889 4.782935 3.794538 3.815148 2.532104 2.433024 4.888111 4.919903 1.792331 0.000000 6.429632 8.338060 8.513170 9.020866 6.839787 3.540348 4.779087 2.205747 6.091966 1.105942 7.626311 7.973271 3.818122 3.832622 4.924942 4.968252 2.531799 2.530148 6.250278 6.942779 0.000000 5.751756 7.608046 7.513247 8.571035 6.554863 2.844154 4.278134 2.197635 5.323556 1.106523 6.810671 7.469728 2.613162 3.184643 4.804592 4.469210 2.546720 3.108262 5.186985 6.268346 1.787881 0.000000 5.297547 6.904525 7.341091 7.444793 5.415260 2.838545 4.281675 2.197350 5.293371 1.106532 6.364399 6.476043 3.152322 2.629602 4.481780 4.829898 3.107941 2.549546 5.436894 6.290769 1.788463 1.784900 0.000000 2.691022 3.265096 1.014529 5.589003 4.885037 4.874218 4.085191 6.374404 2.559156 7.366763 2.114537 4.451915 4.755145 4.830401 4.656502 4.484561 6.673129 6.735445 2.259047 2.450618 8.394335 7.331830 7.384751 0.000000 3.294541 2.412496 1.016344 4.563646 4.649172 5.984909 5.372211 7.503430 3.860880 8.357683 2.068494 3.756773 5.947169 5.637776 5.773454 5.984037 7.987192 7.765883 3.728729 3.872074 9.414931 8.376743 8.160028 1.764306 0.000000 4.870289 3.265803 5.576576 1.015053 2.632933 6.935271 6.947198 7.860427 6.340432 8.270711 4.476543 2.115301 7.495203 5.947566 6.665617 8.031592 8.832089 7.562788 6.874341 6.833749 9.075158 8.785250 7.495859 6.511775 5.565136 0.000000 4.710509 2.467130 4.609353 1.016201 3.282146 7.248129 7.096312 8.426240 6.138629 8.939453 3.862942 2.057793 7.627860 6.348301 6.999870 8.114629 9.311812 8.297292 6.503415 6.514141 9.863416 9.293901 8.266214 5.615705 4.322061 1.762708 0.000000 1.652569 2.503928 3.703454 3.291057 1.075377 3.459029 3.277093 4.504913 2.926119 5.312994 2.328679 2.020287 4.164797 2.685507 3.041992 4.365743 5.344173 4.297390 3.667992 3.584727 6.190257 5.837062 4.887106 4.226049 4.365109 3.678086 4.074967 0.000000 3.492612 3.320809 5.205915 2.630778 1.018176 4.868713 4.952082 5.577554 4.790770 6.087775 3.826296 2.104559 5.635236 3.928322 4.525561 6.042670 6.549871 5.155960 5.505234 5.407211 6.819171 6.752262 5.398627 5.897600 5.640446 2.472816 3.635145 1.868641 0.000000 1.2735633 0.4069109 0.3280404 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5220 LenP2D= 17320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.96D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -549.583008612144 -549.606598407136 -0.023589794993 -549.873654870833 -0.267056463697 -549.850897168488 0.022757702345 -549.954146269304 -0.103249100816 -549.958249050572 -0.004102781268 -549.958815185947 -0.000566135375 -549.958913382314 -0.000098196367 -549.958915461202 -0.000002078888 -549.958910590605 0.000004870597 -549.958910699360 -0.000000108755 -549.958910725954 -0.000000026594 -549.958910792423 -0.000000066469 -549.958910799330 -0.000000006907 -549.958910799477 -0.000000000147 -549.958910799527 -0.000000000050 -549.958910799542 -0.000000000015 -549.958910800 17 5.479634939772e+02 -2.709935615274e+03 8.981699079028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31391233e+00 -4.97660383e-01 -1.67786630e+00 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 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032295211 0.001231857 -0.002280155 -0.038810096 -0.008165157 0.002743813 -0.012682769 0.013206962 -0.014546657 -0.014946126 -0.014218784 0.010014229 0.006491579 -0.002405390 -0.020887005 0.004020841 0.005227641 0.006799861 -0.002031267 -0.003536888 -0.003180246 -0.002884610 -0.002709088 -0.003256562 0.002538248 -0.002310010 0.010024279 0.005927381 -0.003214589 0.000985570 0.009916809 -0.006563373 0.012617644 -0.004204528 0.001196224 0.007896248 -0.000835798 -0.000894216 -0.009134546 -0.006297186 -0.001824960 0.002171132 -0.001403176 0.000502695 0.006358876 0.006846718 0.005481603 -0.003239408 0.005199043 0.006569131 -0.002057278 0.000186435 0.002565881 0.007642216 0.001753713 0.002613235 -0.013929375 -0.001610753 0.013774228 0.000447815 0.007324917 -0.004462023 0.001008122 -0.000586220 -0.001842789 -0.007350541 -0.004367637 -0.005352867 0.002311556 0.004520033 0.001407481 0.001633713 -0.002956715 -0.001006928 0.002731463 0.000146025 -0.001317973 0.000141880 0.003007675 0.004793322 0.001360335 0.002713341 0.002667794 0.004021986 0.000728911 -0.001413021 -0.001048963 0.038810096 0.008281568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.998287139711 -549.998304286128 -0.000017146417 -549.998304096777 0.000000189351 -549.998304433871 -0.000000337094 -549.998304447898 -0.000000014026 -549.998304451414 -0.000000003517 -549.998304451486 -0.000000000071 -549.998304451510 -0.000000000024 -549.998304451510 0.000000000000 -549.998304452 9 5.472700081970e+02 -2.704833115725e+03 8.960085179758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.005815 -13.990568 -13.983106 -13.950026 -13.947523 -9.997543 -9.972074 -9.906617 -9.878818 -9.876351 -9.871763 -9.871662 -0.895148 -0.851793 -0.788046 -0.766762 -0.760203 -0.704127 -0.658433 -0.601005 -0.570789 -0.521999 -0.517744 -0.499232 -0.493074 -0.469276 -0.462604 -0.425816 -0.405090 -0.401427 -0.389678 -0.384858 -0.360868 -0.346893 -0.345529 -0.336367 -0.306798 -0.296305 -0.286894 -0.270153 -0.265323 -0.263031 -0.212006 -0.200432 -0.192598 -0.185825 -0.163036 -0.004412 0.056203 0.072868 0.078492 0.096375 0.100592 0.103206 0.114462 0.122517 0.134738 0.141192 0.149033 0.159137 0.163701 0.170030 0.183026 0.186706 0.192408 0.198026 0.205673 0.211433 0.216225 0.227283 0.235808 0.253626 0.257132 0.273112 0.276166 0.284604 0.290317 0.297880 0.313247 0.315681 0.333040 0.333627 0.342065 0.355951 0.362132 0.380855 0.388498 0.397630 0.414193 0.422249 0.438050 0.443942 0.448507 0.459862 0.475668 0.484631 0.486232 0.508934 0.520741 0.528017 0.531789 0.559784 0.577663 0.587178 0.657733 0.687150 0.701988 0.717226 0.736849 0.748106 0.811211 0.835699 0.862529 0.864875 0.897615 0.898912 0.922538 0.933356 0.962257 0.971215 0.997247 1.011330 1.036870 1.041539 1.075785 1.093452 1.103917 1.119028 1.145200 1.156739 1.163768 1.192085 1.201254 1.222591 1.261742 1.312611 1.355865 1.390779 1.431684 1.449423 1.470926 1.533607 22.397253 22.464665 22.515256 22.592457 22.637473 22.674198 22.693311 31.444679 31.487850 31.511152 31.570583 31.587953 22.046508 22.046451 22.045569 22.046465 22.047088 15.961028 15.959958 15.958984 15.959035 15.957589 15.957716 15.958371 1.846999 1.889715 1.982747 1.924950 2.036035 1.391719 1.474144 1.566977 1.630821 1.573001 1.455383 1.247722 1.421395 1.408812 1.504802 1.363454 1.510789 1.298658 1.097780 1.226499 1.161434 1.144633 1.210902 1.106194 1.252710 1.280321 1.128113 1.189817 1.360494 1.077047 1.689597 1.882939 1.922334 1.733991 1.697315 1.958593 1.289962 1.339838 2.113607 1.102344 1.090216 1.259756 1.224447 1.159384 1.188739 1.196504 1.106169 1.292728 1.147092 1.201468 1.613190 0.992184 1.320150 1.287888 1.443039 1.376233 1.588947 1.260819 1.565752 1.481656 1.442877 1.748118 1.175258 1.220226 1.192912 1.423824 1.059631 1.364194 1.627732 1.416900 1.183043 1.598499 1.796495 1.447137 1.816468 2.345302 2.431632 2.147849 1.794842 2.334716 2.115503 2.168336 2.512888 2.326855 2.306491 2.826406 2.536958 2.572008 2.406278 1.953254 2.609533 2.289726 2.203765 2.009738 2.351700 2.210355 2.462386 2.595250 2.678962 2.470450 2.963698 2.974606 2.732138 2.977796 3.062351 2.876571 3.112511 3.161685 3.086232 3.042819 2.812471 2.578962 2.593235 2.573378 2.621904 2.608846 2.659153 2.757006 2.576210 2.553852 2.688585 2.752787 2.771266 2.856952 3.505781 3.324612 3.435455 3.774502 3.299590 3.758615 57.397051 57.397632 57.415263 57.409359 57.397574 57.381934 57.373915 80.072008 80.072755 80.074719 80.072693 80.070838 5.472700081970D+02 PT2321.700S 2017-04-26T18:44:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N N N C C C C C C C H H H H H H H H H H H H H H H H H -0.037921 -0.109093 -0.642525 -0.645790 -0.643516 -0.349342 -0.391402 -0.361528 -0.479752 -0.706320 0.006401 0.237725 0.167317 0.235233 0.210717 0.173635 0.188982 0.201933 0.180443 0.204187 0.213046 0.206265 0.214217 0.333651 0.313998 0.294496 0.336063 0.351107 0.297772 0.00000 -9.99754 -9.97207 -9.90662 -9.87882 -9.87635 -9.87176 -9.87166 -0.89515 -0.85179 -0.78805 -0.76676 -0.76020 -0.70413 -0.65843 -0.60101 -0.57079 -0.52200 -0.51774 -0.49923 -0.49307 -0.46928 -0.46260 -0.42582 -0.40509 -0.40143 -0.38968 -0.38486 -0.36087 -0.34689 -0.34553 -0.33637 -0.30680 -0.29631 -0.28689 -0.27015 -0.26532 -0.26303 -0.21201 -0.20043 -0.19260 -0.18582 -0.16304 -0.00441 0.05620 0.07287 0.07849 0.09638 0.10059 0.10321 0.11446 0.12252 0.13474 0.14119 0.14903 0.15914 0.16370 0.17003 0.18303 0.18671 0.19241 0.19803 0.20567 0.21143 0.21623 0.22728 0.23581 0.25363 0.25713 0.27311 0.27617 0.28460 0.29032 0.29788 0.31325 0.31568 0.33304 0.33363 0.34207 0.35595 0.36213 0.38085 0.38850 0.39763 0.41419 0.42225 0.43805 0.44394 0.44851 0.45986 0.47567 0.48463 0.48623 0.50893 0.52074 0.52802 0.53179 0.55978 0.57766 0.58718 0.65773 0.68715 0.70199 0.71723 0.73685 0.74811 0.81121 0.83570 0.86253 0.86487 0.89762 0.89891 0.92254 0.93336 0.96226 0.97122 0.99725 1.01133 1.03687 1.04154 1.07578 1.09345 1.10392 1.11903 1.14520 1.15674 1.16377 1.19208 1.20125 1.22259 1.26174 1.31261 1.35587 1.39078 1.43168 1.44942 1.47093 1.53361 22.39725 22.46467 22.51526 22.59246 22.63747 22.67420 22.69331 31.44468 31.48785 31.51115 31.57058 31.58795 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 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15957 0.83064 0.85026 0.76176 0.90372 1.05566 1.01535 0.02037 0.32364 0.36049 1.15954 0.83063 0.86484 0.69879 1.06037 0.91909 1.01353 0.31110 0.01836 0.34458 1.15908 0.83136 0.82019 0.73123 1.00473 0.98608 1.16040 0.23611 0.22935 0.49644 1.15905 0.83140 0.81986 0.71796 0.98086 1.00083 1.17680 0.24146 0.21273 0.49108 1.15915 0.83124 0.82668 0.73907 1.00857 1.01424 1.11193 0.25496 0.25002 0.45429 1.17431 0.81426 0.72586 0.60221 0.88456 0.88817 0.88007 0.10977 0.12679 0.13778 1.17431 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0.244302 0.241915 0.178431 0.212632 0.197576 0.179138 0.187877 0.191657 0.181787 0.210499 0.212005 0.209162 0.209509 0.327844 0.323477 0.302351 0.332723 0.427066 0.279840 0.00000 -3.85653517e-01 -3.98522802e-01 1.00565902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9802 -1.0129 0.2556 1.4326 -67.7392 -57.5838 -76.6829 8.4664 0.5464 -7.0795 -0.4039 9.7515 -9.3476 8.4664 0.5464 -7.0795 -80.0834 4.1750 31.1416 -48.7700 -25.7120 5.4575 -5.1988 5.8196 10.5316 10.9514 -3049.0064 -836.8622 -249.0939 224.2690 78.7963 126.1599 -41.2885 35.0410 25.1510 -596.4309 -605.2315 -193.7301 -29.3095 18.3892 14.7730 0 -549.9983045 4.346E-9 2.942E-5 -0.300297,7.2500099,-6.9497129,6.2945981,0.4062591,-5.2634535 C01 [X(C7H17N5)] -0.3856535 -0.3985228 0.1005659 @ -0.000027810 -0.000029763 0.000008554 -0.000034964 -0.000100683 0.000027169 0.000014079 0.000044645 -0.000015668 -0.000072986 -0.000034158 0.000069111 -0.000032112 -0.000100087 -0.000014045 0.000014964 -0.000005882 0.000017387 0.000014601 -0.000015460 -0.000007152 -0.000004404 -0.000004445 -0.000027018 0.000019797 0.000019327 0.000013453 0.000007824 -0.000001342 -0.000000386 0.000062913 0.000057453 0.000014791 0.000052135 0.000096777 -0.000010891 -0.000020836 -0.000002806 -0.000005855 0.000001184 0.000006811 -0.000021044 -0.000002261 -0.000007568 0.000009142 0.000003611 -0.000004006 0.000005625 0.000001508 -0.000001228 0.000002462 0.000002515 -0.000008966 0.000002109 0.000005331 0.000014872 0.000006463 -0.000004994 -0.000004986 0.000012280 -0.000005250 -0.000001553 -0.000014578 -0.000008208 0.000004590 -0.000012393 -0.000008036 0.000003855 -0.000017801 0.000009726 0.000004819 0.000016318 -0.000024355 -0.000016513 0.000025020 0.000030008 -0.000004220 -0.000037112 0.000011878 0.000034047 -0.000030558 0.000015749 0.000059610 -0.000023845 -0.000021602 -0.000003140 0.000008460 154.10839999999996 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000020896 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H17N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14424.inp" -scrdir="/scratch/" chk=000020896-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 000020896 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000064 0.094337 0.032087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.758970e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.5562749607 154 356 154 47 47 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417560 0.000000 2.411979 2.311307 0.000000 4.207086 2.324087 4.628283 0.000000 2.565832 2.395859 4.188742 2.383189 0.000000 3.072779 5.249833 5.037290 6.555291 4.408380 0.000000 2.478162 4.891568 4.364752 6.463949 4.345999 1.543582 0.000000 4.453154 6.602967 6.549245 7.635986 5.358934 1.545525 2.579647 0.000000 1.474063 3.750618 2.846438 5.676876 3.947740 2.575758 1.543123 3.958316 0.000000 5.457267 7.342025 7.470667 8.139186 6.000011 2.575931 3.958259 1.544083 5.151185 0.000000 1.337682 1.397447 1.393962 3.619981 2.808159 4.277055 3.732945 5.719529 2.430223 6.611458 0.000000 2.822833 1.344488 3.569172 1.387277 1.370723 5.268522 5.094808 6.422816 4.294995 7.054878 2.374911 0.000000 3.501019 5.554323 5.033552 7.033164 5.087703 1.110846 2.178376 2.180206 2.833249 2.798396 4.511964 5.757044 0.000000 2.690268 4.550729 4.770901 5.620051 3.512677 1.107923 2.171322 2.185561 2.765584 2.818140 3.807075 4.403592 1.775056 0.000000 2.675074 4.970351 4.798180 6.285616 4.053080 2.182056 1.108604 2.793159 2.164800 4.243173 3.975883 4.965855 3.095891 2.550873 0.000000 3.425068 5.831368 4.968991 7.520851 5.437652 2.181589 1.109906 2.842169 2.175123 4.267398 4.577799 6.142079 2.510437 3.089444 1.783367 0.000000 5.053503 7.343824 6.998318 8.554657 6.270843 2.180800 2.802612 1.109856 4.261503 2.181839 6.324423 7.287748 2.540974 3.098830 3.092401 2.611646 0.000000 4.537513 6.621558 6.819043 7.437372 5.079611 2.177535 2.810935 1.109620 4.227892 2.182230 5.848811 6.276185 3.093772 2.533516 2.567444 3.188382 1.774512 0.000000 2.153192 4.082978 2.761433 6.145158 4.625478 2.777893 2.171824 4.241213 1.118423 5.249887 2.736016 4.803867 2.575132 3.041272 3.082243 2.532712 4.470768 4.761119 0.000000 2.142039 4.117815 2.902635 6.128147 4.551454 3.521389 2.177588 4.752436 1.115950 6.070699 2.794889 4.782934 3.794538 3.815148 2.532103 2.433024 4.888111 4.919902 1.792331 0.000000 6.429633 8.338061 8.513170 9.020867 6.839788 3.540348 4.779087 2.205747 6.091967 1.105942 7.626311 7.973271 3.818123 3.832623 4.924943 4.968252 2.531799 2.530149 6.250279 6.942779 0.000000 5.751756 7.608046 7.513247 8.571035 6.554863 2.844153 4.278133 2.197634 5.323556 1.106523 6.810670 7.469727 2.613162 3.184642 4.804592 4.469209 2.546719 3.108261 5.186984 6.268346 1.787881 0.000000 5.297547 6.904525 7.341091 7.444793 5.415260 2.838544 4.281675 2.197350 5.293371 1.106532 6.364399 6.476043 3.152323 2.629602 4.481780 4.829898 3.107941 2.549547 5.436894 6.290769 1.788464 1.784900 0.000000 2.691022 3.265096 1.014529 5.589003 4.885037 4.874218 4.085192 6.374404 2.559156 7.366763 2.114536 4.451915 4.755144 4.830401 4.656502 4.484561 6.673129 6.735445 2.259047 2.450619 8.394335 7.331829 7.384751 0.000000 3.294540 2.412496 1.016344 4.563646 4.649172 5.984909 5.372211 7.503429 3.860880 8.357683 2.068493 3.756773 5.947168 5.637775 5.773453 5.984037 7.987192 7.765883 3.728729 3.872074 9.414931 8.376742 8.160027 1.764306 0.000000 4.870289 3.265803 5.576576 1.015053 2.632934 6.935271 6.947198 7.860427 6.340433 8.270711 4.476543 2.115301 7.495203 5.947566 6.665617 8.031591 8.832089 7.562788 6.874342 6.833749 9.075158 8.785250 7.495859 6.511775 5.565136 0.000000 4.710508 2.467130 4.609353 1.016201 3.282146 7.248129 7.096312 8.426240 6.138630 8.939453 3.862942 2.057793 7.627860 6.348300 6.999870 8.114629 9.311812 8.297292 6.503416 6.514141 9.863416 9.293900 8.266214 5.615704 4.322061 1.762708 0.000000 1.652569 2.503927 3.703454 3.291057 1.075376 3.459029 3.277093 4.504914 2.926119 5.312995 2.328679 2.020287 4.164797 2.685508 3.041993 4.365743 5.344173 4.297391 3.667993 3.584727 6.190258 5.837062 4.887106 4.226048 4.365108 3.678086 4.074966 0.000000 3.492612 3.320810 5.205915 2.630779 1.018176 4.868713 4.952082 5.577554 4.790770 6.087776 3.826295 2.104559 5.635236 3.928322 4.525561 6.042669 6.549871 5.155960 5.505234 5.407211 6.819171 6.752262 5.398627 5.897600 5.640445 2.472816 3.635145 1.868641 0.000000 C7H17N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:10,8,6,7,9,12,11,4,5,3,1,2/E:(8,9)/CRV:6.3,7.3,11.2,12.2/rA:29N2N2NNNCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s8;s1s2s3;s2s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2735633 0.4069108 0.3280403 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= 5671 NPrTT= 28269 LenC2= 5220 LenP2D= 17320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.96D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -549.667666266230 -549.788967599041 -0.121301332811 -549.948054572557 -0.159086973516 -549.935819601094 0.012234971463 -549.995253579018 -0.059433977925 -549.997721875899 -0.002468296880 -549.998036861913 -0.000314986014 -549.998093156700 -0.000056294787 -549.998095511089 -0.000002354390 -549.998292276210 -0.000196765121 -549.998292431893 -0.000000155683 -549.998292421869 0.000000010024 -549.998292478075 -0.000000056206 -549.998292485685 -0.000000007610 -549.998292486088 -0.000000000403 -549.998292486116 -0.000000000028 -549.998292486125 -0.000000000009 -549.998292486 17 5.472700662986e+02 -2.704833193526e+03 8.960085597807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098423. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.82D+02 8.02D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 5.66D+01 1.62D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 1.25D-01 3.47D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 4.19D-05 7.61D-04. 40 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 2.78D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 1.22D-13 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.998 10.046 133.702 9.559 -6.856 80.470 214.446 16.542 228.177 26.574 -22.979 131.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012S 2017-04-26T18:49:23.000+02:00 -14.00582 -13.99056 -13.98311 -13.95002 -13.94752 -9.99754 -9.97207 -9.90662 -9.87882 -9.87635 -9.87176 -9.87166 -0.89515 -0.85179 -0.78805 -0.76676 -0.76020 -0.70413 -0.65843 -0.60101 -0.57079 -0.52200 -0.51774 -0.49923 -0.49307 -0.46927 -0.46260 -0.42581 -0.40509 -0.40142 -0.38968 -0.38486 -0.36087 -0.34689 -0.34553 -0.33637 -0.30680 -0.29630 -0.28689 -0.27015 -0.26532 -0.26303 -0.21201 -0.20043 -0.19260 -0.18582 -0.16304 -0.00441 0.05620 0.07287 0.07849 0.09637 0.10059 0.10321 0.11446 0.12251 0.13473 0.14118 0.14903 0.15913 0.16369 0.17002 0.18303 0.18670 0.19240 0.19803 0.20567 0.21143 0.21622 0.22729 0.23580 0.25361 0.25713 0.27309 0.27612 0.28460 0.29045 0.29788 0.31325 0.31568 0.33304 0.33362 0.34206 0.35591 0.36214 0.38080 0.38851 0.39760 0.41420 0.42225 0.43805 0.44394 0.44852 0.45987 0.47570 0.48463 0.48623 0.50895 0.52073 0.52800 0.53177 0.55977 0.57767 0.58718 0.65770 0.68713 0.70198 0.71724 0.73682 0.74809 0.81120 0.83568 0.86253 0.86486 0.89761 0.89891 0.92254 0.93335 0.96226 0.97122 0.99725 1.01133 1.03687 1.04154 1.07579 1.09345 1.10391 1.11903 1.14520 1.15674 1.16375 1.19208 1.20125 1.22260 1.26174 1.31262 1.35582 1.39079 1.43171 1.44949 1.47090 1.53359 22.39725 22.46467 22.51526 22.59246 22.63748 22.67420 22.69332 31.44468 31.48786 31.51115 31.57058 31.58795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N N N C C C C C C C H H H H H H H H H H H H H H H H H -0.281422 -0.220918 -0.655004 -0.631976 -0.650198 -0.343857 -0.389499 -0.345938 -0.434972 -0.696218 0.244340 0.242023 0.178443 0.212664 0.197590 0.179150 0.187851 0.191632 0.181813 0.210510 0.212007 0.209169 0.209515 0.327843 0.323473 0.302348 0.332718 0.427068 0.279844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.281422 -0.220918 -0.003688 0.003091 0.056715 0.047249 -0.012758 0.033546 -0.042649 -0.065526 0.244340 0.242023 0.00000 -3.69396135e-01 -4.22863025e-01 5.00482268e-02 1.41998421e+02 1.00457735e+01 1.33702051e+02 9.55895668e+00 -6.85569871e+00 8.04698573e+01 -11.9435 -1.7891 -0.0010 -0.0008 -0.0007 4.1407 25.8590 34.6536 62.0051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4827 34.3520 61.8843 95.4301 103.9734 125.3122 151.0338 173.4558 210.5239 227.5148 254.6319 272.9334 287.7909 336.8655 376.2139 395.0815 421.0407 439.6721 484.0450 512.8296 521.6503 530.9306 680.4613 682.2728 713.2041 729.3622 774.0008 843.6949 854.6595 899.6334 920.6467 963.5505 999.0175 1002.6652 1014.9390 1049.9392 1078.8493 1084.6495 1113.1884 1132.6649 1133.5816 1172.2213 1204.7302 1224.7934 1272.0984 1282.8356 1285.3520 1336.6779 1341.5113 1359.5323 1385.3344 1392.9268 1420.6321 1455.1595 1459.0886 1467.4777 1475.3279 1477.8182 1488.5150 1506.4094 1556.3685 1597.8033 1601.8542 1655.9913 2703.4363 2865.1747 2911.4776 2955.5679 2961.9826 2969.9067 2971.8417 2999.5482 3016.8639 3042.1808 3067.2151 3067.9411 3563.7223 3564.7454 3591.8312 3720.6077 3720.8590 3.6271 3.7779 1.6598 3.8167 2.9254 3.5186 2.5615 2.5743 1.4349 1.1291 2.7587 2.4127 2.1573 1.3527 2.8386 2.7297 3.5768 1.2085 2.8850 1.1255 1.1133 2.8436 4.2827 8.2313 8.7625 1.0877 1.2990 2.7643 1.7096 1.7954 1.9163 1.8233 1.9374 1.0734 2.0419 2.4662 1.9308 1.9115 2.2090 1.7970 2.9662 1.8193 1.3999 1.3171 1.2532 1.1152 1.1324 1.4484 1.3581 1.6198 1.2219 3.1412 2.0011 1.0836 1.1055 1.0673 1.0435 1.0671 1.0875 3.3515 3.0118 1.3886 1.5226 2.2586 1.0826 1.0574 1.0981 1.0606 1.0614 1.0363 1.0618 1.0954 1.0998 1.1035 1.1005 1.0994 1.0442 1.0448 1.0817 1.1047 1.1052 0.0014 0.0026 0.0037 0.0205 0.0186 0.0326 0.0344 0.0456 0.0375 0.0344 0.1054 0.1059 0.1053 0.0904 0.2367 0.2510 0.3736 0.1376 0.3983 0.1744 0.1785 0.4723 1.1684 2.2575 2.6261 0.3409 0.4585 1.1593 0.7357 0.8561 0.9570 0.9974 1.1393 0.6358 1.2393 1.6018 1.3240 1.3249 1.6128 1.3583 2.2457 1.4729 1.1971 1.1641 1.1948 1.0813 1.1023 1.5247 1.4401 1.7640 1.3817 3.5909 2.3795 1.3519 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