Gaussian 09 GINC-KIMIK2105 CBGUSER 000139495 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25580.inp" -scrdir="/scratch/" chk=000139495.chk nprocshared=8 mem=21GB #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 000139495 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 2 3 5 4 16 17 7 9 10 11 6 18 8 12 8 19 20 21 22 23 13 24 14 25 26 27 28 15 29 15 30 31 1.5155 1.3839 1.3844 1.4915 1.0992 1.0939 1.3949 1.4936 1.3949 1.395 1.395 1.0869 1.3949 1.4913 1.3947 1.0868 1.0868 1.0949 1.095 1.096 1.3948 1.0865 1.395 1.0867 1.0953 1.0954 1.0945 1.3947 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 1 4 4 16 1 1 7 2 2 10 1 1 6 5 5 8 3 3 8 6 6 7 3 3 3 21 21 22 4 4 13 4 4 14 6 6 6 26 26 27 10 10 15 11 11 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 5 5 4 16 17 16 17 17 7 9 9 10 11 11 6 18 18 8 12 12 8 19 19 7 20 20 21 22 23 22 23 23 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 120.1532 118.2765 121.5702 113.933 106.5277 113.4917 110.24 107.4285 104.8371 119.2232 121.7317 119.0452 119.9979 120.0042 119.9979 119.1995 120.9266 119.871 119.9982 120.017 119.9848 119.9983 120.9643 119.0373 120.0106 120.6848 119.3045 110.784 110.8611 111.4763 110.0229 106.8213 106.7208 120.0082 121.4833 118.5013 119.9882 120.8428 119.169 111.2325 111.06 110.0665 106.9855 108.6493 108.746 119.9988 120.0133 119.9875 120.0007 120.0094 119.9899 120.0061 120.0031 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 5 5 5 2 2 5 5 2 2 3 3 1 1 16 16 17 17 1 1 9 9 1 1 1 7 7 7 2 2 11 11 2 2 10 10 1 1 18 18 5 5 12 12 5 5 5 8 8 8 3 3 19 19 4 4 24 24 4 4 25 25 10 10 29 29 11 11 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 4 16 17 7 9 7 9 6 18 6 18 10 11 10 11 10 11 8 19 8 19 21 22 23 21 22 23 13 24 13 24 14 25 14 25 8 12 8 12 7 20 7 20 26 27 28 26 27 28 6 20 6 20 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 31 -120.0753 118.1547 3.3061 59.9962 -61.7739 -176.6225 -179.915 0.0489 0.0111 179.9751 179.9221 0.5428 -0.0054 -179.3847 45.004 -135.0135 164.6983 -15.3193 -81.6104 98.3721 -0.0092 179.9511 -179.9741 -0.0139 -62.2619 60.1879 178.9253 117.7022 -119.8481 -1.1107 179.9878 0.9747 0.0053 -179.0078 -179.9854 -0.0815 -0.003 179.9009 -0.0022 179.986 179.3837 -0.628 0.004 -179.8914 -179.9842 0.1204 -151.6985 -32.6569 87.8268 28.2897 147.3314 -92.185 0.0017 179.8986 -179.9593 -0.0625 -0.0065 -179.7809 179.0358 -0.7386 0.0017 179.9614 -179.9038 0.0559 0.0053 -179.939 179.7798 -0.1645 -0.0029 179.9414 -179.9626 -0.0183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6992 LenP2D= 23558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.45D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00020 0.00155 0.00316 0.01281 0.01462 0.01539 0.01820 0.01926 0.02012 0.02075 0.02119 0.02149 0.02167 0.02171 0.02186 0.02196 0.02209 0.02250 0.02370 0.02469 0.02890 0.04558 0.05628 0.06512 0.06930 0.07143 0.07236 0.09728 0.13388 0.14024 0.15043 0.15460 0.15662 0.15810 0.15896 0.15966 0.16001 0.16023 0.16036 0.16151 0.16190 0.16390 0.16489 0.19395 0.20817 0.21931 0.22078 0.22422 0.22792 0.23317 0.24275 0.24858 0.26166 0.28539 0.30766 0.32446 0.32855 0.33635 0.33847 0.34112 0.34174 0.34238 0.34332 0.34529 0.34887 0.35166 0.35190 0.35228 0.35236 0.35275 0.35285 0.35408 0.35792 0.36741 0.41225 0.42150 0.42470 0.44074 0.44326 0.45164 0.45846 0.46671 0.47280 0.47785 0.48343 0.53652 RFO step: Lambda=-8.23762024D-09. 1 2 3 0.00362417 0.00000967 0.00000000 0.00000349 0.00000037 0.00000037 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 R29 R30 R31 R32 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 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.90220 2.70420 2.67049 2.87397 2.09695 2.09601 2.67267 2.87102 2.68105 2.68072 2.68241 2.07174 2.67229 2.87195 2.67180 2.07326 2.07267 2.09304 2.09338 2.08495 2.67085 2.07322 2.67129 2.07327 2.08591 2.09090 2.09091 2.67297 2.07121 2.67268 2.07121 2.07088 2.07619 2.12408 2.08291 2.02530 1.88987 1.88979 1.90575 1.90573 1.83826 2.06800 2.11704 2.09814 2.10783 2.10978 2.06555 2.13180 2.07561 2.07577 2.06046 2.10456 2.11816 2.12124 2.07676 2.08519 2.10195 2.09021 2.09103 1.95229 1.95223 1.93709 1.86005 1.87904 1.87904 2.11134 2.08150 2.09035 2.11128 2.08158 2.09033 1.94490 1.94355 1.94345 1.88112 1.88079 1.86651 2.09633 2.09192 2.09493 2.09633 2.09189 2.09496 2.08554 2.09885 2.09879 -3.10406 1.02985 -0.95489 0.04162 -2.10765 2.19079 -3.13828 0.00315 -0.00068 3.14075 3.13781 -0.00344 0.00032 -3.14092 1.55098 -1.58301 -2.59126 0.55793 -0.58984 2.55936 0.00027 -3.14137 -3.14115 0.00039 -1.03379 1.05142 -3.13279 2.10763 -2.09035 0.00862 -3.13660 0.00468 -0.00242 3.13886 3.13632 -0.00519 0.00216 -3.13936 0.00045 -3.14067 -3.14149 0.00058 -0.00086 3.14110 3.14025 -0.00097 3.13607 -1.04605 1.03549 -0.00503 2.09603 -2.10561 0.00051 -3.14145 -3.14103 0.00019 0.00098 -3.13666 -3.14029 0.00525 -0.00045 3.13716 3.14106 -0.00451 0.00077 -3.13736 3.13841 0.00027 -0.00104 3.13710 -3.13864 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0.00006 0.00001 -0.00003 0.00003 0.00005 0.00001 -0.00005 0.00005 -0.00005 -0.00002 0.00005 0.00003 -0.00006 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00004 -0.00005 0.00009 -0.00008 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00012 0.00002 -0.00008 0.00012 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00438 -0.00434 -0.00434 -0.00494 -0.00490 -0.00490 -0.00042 -0.00047 0.00013 0.00008 0.00056 0.00067 -0.00001 0.00011 0.00462 0.00459 0.00462 0.00459 0.00459 0.00456 -0.00011 -0.00011 -0.00006 -0.00006 -0.00152 -0.00146 -0.00144 -0.00157 -0.00152 -0.00149 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00005 0.00001 0.00002 -0.00014 -0.00046 -0.00026 -0.00057 0.00017 0.00016 0.00048 0.00048 -0.00136 -0.00154 -0.00152 -0.00168 -0.00187 -0.00185 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00005 0.00004 0.00000 0.00003 -0.00001 2.90220 2.70414 2.67056 2.87397 2.09692 2.09605 2.67272 2.87103 2.68101 2.68076 2.68236 2.07172 2.67234 2.87198 2.67174 2.07326 2.07268 2.09305 2.09334 2.08495 2.67090 2.07322 2.67124 2.07327 2.08592 2.09091 2.09087 2.67294 2.07121 2.67271 2.07122 2.07089 2.07623 2.12404 2.08291 2.02531 1.88989 1.88980 1.90570 1.90575 1.83825 2.06801 2.11708 2.09809 2.10792 2.10970 2.06554 2.13180 2.07561 2.07578 2.06046 2.10465 2.11807 2.12124 2.07676 2.08519 2.10195 2.09022 2.09102 1.95228 1.95226 1.93707 1.86008 1.87899 1.87906 2.11135 2.08153 2.09031 2.11128 2.08158 2.09033 1.94490 1.94344 1.94347 1.88104 1.88091 1.86657 2.09632 2.09191 2.09495 2.09634 2.09188 2.09495 2.08554 2.09886 2.09878 -3.10844 1.02552 -0.95923 0.03668 -2.11255 2.18589 -3.13869 0.00268 -0.00054 3.14083 3.13837 -0.00277 0.00032 -3.14082 1.55560 -1.57841 -2.58665 0.56252 -0.58524 2.56392 0.00016 -3.14149 -3.14121 0.00033 -1.03530 1.04995 -3.13423 2.10606 -2.09187 0.00713 -3.13661 0.00467 -0.00241 3.13887 3.13636 -0.00514 0.00216 -3.13933 0.00030 -3.14113 3.14144 0.00001 -0.00069 3.14126 3.14074 -0.00049 3.13471 -1.04759 1.03397 -0.00671 2.09417 -2.10746 0.00047 -3.14148 -3.14107 0.00016 0.00097 -3.13670 -3.14031 0.00521 -0.00048 3.13714 3.14101 -0.00455 0.00075 -3.13734 3.13842 0.00033 -0.00100 3.13710 -3.13862 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.015088 0.003624 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.177940e-07 Optimization completed on the basis of negligible forces. -- 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 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 2 3 5 4 16 17 7 9 10 11 6 18 8 12 8 19 20 21 22 23 13 24 14 25 26 27 28 15 29 15 30 31 1.5358 1.431 1.4132 1.5208 1.1097 1.1092 1.4143 1.5193 1.4188 1.4186 1.4195 1.0963 1.4141 1.5198 1.4139 1.0971 1.0968 1.1076 1.1078 1.1033 1.4134 1.0971 1.4136 1.0971 1.1038 1.1065 1.1065 1.4145 1.096 1.4143 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 2 2 3 1 1 1 4 4 16 1 1 7 2 2 10 1 1 6 5 5 8 3 3 8 6 6 7 3 3 3 21 21 22 4 4 13 4 4 14 6 6 6 26 26 27 10 10 15 11 11 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 3 5 5 4 16 17 16 17 17 7 9 9 10 11 11 6 18 18 8 12 12 8 19 19 7 20 20 21 22 23 22 23 23 13 24 24 14 25 25 26 27 28 27 28 28 15 29 29 15 30 30 14 31 31 118.9567 121.7007 119.3422 116.0414 108.2815 108.2769 109.1916 109.1903 105.3243 118.4878 121.2975 120.2147 120.7698 120.8815 118.3473 122.1432 118.9237 118.9331 118.0556 120.5826 121.3618 121.538 118.9896 119.4724 120.4331 119.76 119.8069 111.8579 111.8544 110.9872 106.573 107.6609 107.6613 120.9706 119.2614 119.768 120.9676 119.2656 119.7668 111.4347 111.3574 111.3514 107.78 107.7615 106.943 120.1107 119.8582 120.0307 120.1109 119.8566 120.0321 119.4928 120.2552 120.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 5 5 5 2 2 5 5 2 2 3 3 1 1 16 16 17 17 1 1 9 9 1 1 1 7 7 7 2 2 11 11 2 2 10 10 1 1 18 18 5 5 12 12 5 5 5 8 8 8 3 3 19 19 4 4 24 24 4 4 25 25 10 10 29 29 11 11 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 5 5 5 5 4 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 12 12 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 4 16 17 7 9 7 9 6 18 6 18 10 11 10 11 10 11 8 19 8 19 21 22 23 21 22 23 13 24 13 24 14 25 14 25 8 12 8 12 7 20 7 20 26 27 28 26 27 28 6 20 6 20 15 29 15 29 15 30 15 30 14 31 14 31 13 31 13 -177.8497 59.0063 -54.7111 2.3847 -120.7593 125.5233 -179.8099 0.1803 -0.0387 179.9515 179.7833 -0.197 0.0185 -179.9617 88.8646 -90.6996 -148.4685 31.9673 -33.7951 146.6407 0.0154 -179.9875 -179.9749 0.0222 -59.2315 60.2417 -179.4959 120.7585 -119.7683 0.4941 -179.7138 0.2682 -0.1387 179.8433 179.698 -0.2973 0.1235 -179.8718 0.0256 -179.9471 180.0058 0.0331 -0.0492 179.9721 179.9233 -0.0555 179.6836 -59.9345 59.3293 -0.2882 120.0937 -120.6425 0.0295 -179.9918 -179.9676 0.0111 0.0563 -179.7172 -179.9256 0.3008 -0.0258 179.7461 179.9695 -0.2586 0.0444 -179.7574 179.8175 0.0157 -0.0594 179.7424 -179.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.515466 0.000000 1.383890 2.513710 0.000000 2.520897 1.491461 3.585135 0.000000 1.384400 2.490174 2.416151 3.064411 0.000000 2.397276 3.776103 2.789751 4.371466 1.395007 0.000000 2.397021 3.791639 1.394883 4.750999 2.789940 2.415978 0.000000 2.767811 4.283147 2.415795 5.069414 2.416127 1.394922 1.394660 0.000000 2.513995 2.930946 1.493591 4.008811 3.791865 4.283206 2.489874 3.775627 0.000000 2.978604 2.500077 3.753550 1.394872 3.443688 4.494975 4.736578 5.048933 4.166041 0.000000 3.688726 2.500284 4.868466 1.395021 3.984935 5.341025 6.028921 6.225660 5.268148 2.416091 0.000000 3.765790 4.989095 4.281070 5.370470 2.500309 1.491319 3.781543 2.499832 5.774504 5.464438 6.123324 0.000000 4.317342 3.781893 5.115809 2.416055 4.562319 5.542029 6.005911 6.192009 5.506527 1.394833 2.789927 6.287178 0.000000 4.834700 3.782061 5.982018 2.416085 4.983555 6.247896 7.069931 7.183899 6.381179 2.789662 1.395000 6.867611 2.415952 0.000000 5.088178 4.281212 6.084219 2.789751 5.225169 6.334728 7.060001 7.169227 6.480885 2.415764 2.416175 6.941170 1.394667 1.394948 0.000000 2.110157 1.099237 3.177997 2.137086 2.748080 4.056699 4.359341 4.709696 3.639133 3.395137 2.592548 5.122888 4.543214 3.979423 4.774384 0.000000 2.194264 1.093875 2.654460 2.097217 3.425353 4.588271 4.045413 4.833907 2.462808 2.917761 3.041307 5.909897 4.180794 4.267956 4.725373 1.738016 0.000000 2.155134 2.691176 3.402034 2.916622 1.086910 2.153543 3.876814 3.400226 4.668059 3.466162 3.486528 2.704992 4.378354 4.394538 4.776864 2.701543 3.762735 0.000000 3.390161 4.675934 2.164865 5.658387 3.876595 3.394234 1.086766 2.144175 2.705124 5.554886 6.974793 4.642843 6.806076 8.007113 7.934048 5.269426 4.744009 4.963445 0.000000 3.854534 5.369909 3.395955 6.124193 3.405573 2.161978 2.147064 1.086781 4.636103 6.018856 7.271119 2.718398 7.092730 8.182281 8.103498 5.774194 5.900304 4.303818 2.454082 0.000000 2.850203 2.926305 2.142501 4.196547 4.154549 4.786972 3.200914 4.405273 1.094933 4.664409 5.281981 6.252733 6.015725 6.506311 6.817260 3.357606 2.273602 4.919744 3.440552 5.287042 0.000000 2.837978 2.899918 2.143514 3.629203 4.146892 4.788990 3.214575 4.416049 1.095003 3.572255 4.899620 6.254813 4.814991 5.867634 5.832366 3.797528 2.286565 4.910983 3.462248 5.302750 1.794142 0.000000 3.421219 4.015966 2.151914 5.055992 4.567922 4.784299 2.579894 3.972854 1.096017 5.067726 6.343572 6.247661 6.362040 7.418538 7.426297 4.700020 3.543038 5.534210 2.327762 4.635226 1.759176 1.758086 0.000000 2.758957 2.732560 3.166394 2.170080 3.350468 4.162179 4.015577 4.446622 3.550752 1.086536 3.410455 5.254473 2.138336 3.875847 3.390012 3.775831 3.011096 3.687017 4.724733 5.360830 4.258231 2.933374 4.313265 0.000000 3.996753 2.721685 5.206249 2.163621 4.275389 5.659346 6.391632 6.581275 5.578951 3.406438 1.086653 6.407084 3.876495 2.145806 3.395245 2.363811 3.216287 3.703506 7.347128 7.634408 5.389044 5.354801 6.674753 4.319752 0.000000 4.511299 5.833431 4.787589 6.176442 3.370426 2.146378 4.021019 2.648145 6.251197 6.075495 7.015322 1.095334 6.836494 7.683816 7.602720 6.081224 6.692792 3.700405 4.704726 2.455431 6.845804 6.724250 6.573129 5.724885 7.385498 0.000000 4.018562 5.016121 4.785285 5.107869 2.663788 2.144293 4.516739 3.354304 6.255888 5.160309 5.691806 1.095403 5.785444 6.264141 6.306838 5.141156 6.024985 2.474877 5.450525 3.688574 6.737360 6.586653 6.846306 5.115820 6.024294 1.760873 0.000000 4.239195 5.396954 4.768875 5.933543 2.999894 2.131175 4.276027 3.030729 6.235591 6.235290 6.572507 1.094456 7.109076 7.406681 7.650385 5.321449 6.314032 3.092050 5.099929 3.161687 6.559990 6.836968 6.706664 6.100250 6.685556 1.778842 1.779975 0.000000 4.981623 4.652666 5.598934 3.400292 5.192639 5.983343 6.339203 6.512326 5.960410 2.154177 3.875958 6.675732 1.086036 3.400043 2.153754 5.501963 4.988549 5.111767 7.045420 7.317575 6.604384 5.202348 6.691105 2.456613 4.962517 7.072663 6.175402 7.592454 0.000000 5.764730 4.652953 6.960043 3.400358 5.839642 7.112120 8.057391 8.123435 7.350152 3.875692 2.154281 7.623469 3.400011 1.086030 2.154027 4.660989 5.118788 5.134881 9.015179 9.117333 7.385931 6.860982 8.406636 4.961843 2.467804 8.477806 6.954518 8.080714 4.296741 0.000000 6.140591 5.367353 7.115964 3.875893 6.204062 7.247653 8.042044 8.100549 7.503749 3.400079 3.400386 7.741300 2.154008 2.154129 1.086142 5.839642 5.789477 5.710104 8.899693 8.991541 7.868945 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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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.17432 0.81381 0.75401 0.37995 0.88246 0.93393 0.80487 -0.05800 -0.19060 0.12320 1.17414 0.81405 0.71786 0.73413 0.87904 0.93413 0.91732 0.09989 0.24295 0.23178 1.17431 0.81387 0.75381 0.37925 0.90532 0.90578 0.81253 -0.06205 -0.08168 0.13432 1.17436 0.81393 0.75994 0.34397 0.89439 0.78618 0.92747 -0.08616 0.13472 -0.29285 1.17430 0.81389 0.74807 0.55164 0.90638 0.93584 0.81353 0.17234 0.18845 0.24837 1.17436 0.81399 0.75876 0.34910 0.89879 0.91027 0.79738 -0.16568 -0.12538 0.11040 1.17436 0.81398 0.75354 0.52201 0.90054 0.93145 0.80085 0.14473 0.14630 0.23891 1.17435 0.81402 0.75073 0.54041 0.90391 0.92478 0.80898 0.18711 0.11112 0.22297 1.17415 0.81424 0.72465 0.71647 0.93632 0.88878 0.92881 0.26869 0.16571 0.23823 1.17433 0.81398 0.75169 0.53359 0.91426 0.79547 0.93074 0.14590 0.22702 0.10696 1.17434 0.81402 0.75114 0.54093 0.90249 0.79710 0.93951 0.10882 0.21715 0.23219 1.17415 0.81428 0.72543 0.71573 0.93558 0.88917 0.93141 0.24326 0.15896 0.23707 1.17438 0.81409 0.75593 0.51104 0.89670 0.78381 0.94504 0.00527 0.19733 0.15333 1.17438 0.81411 0.75575 0.50714 0.90890 0.78647 0.92973 0.13370 0.21860 -0.00058 1.17437 0.81414 0.75446 0.51956 0.90988 0.79478 0.92304 0.13621 0.22470 0.00535 0.51538 0.25947 0.51804 0.22929 0.52038 0.22290 0.52230 0.24070 0.52128 0.24266 0.51410 0.25110 0.51405 0.25432 0.51598 0.25009 0.52025 0.23083 0.52144 0.23841 0.51452 0.26314 0.51424 0.25930 0.51272 0.25331 0.52125 0.24953 0.52134 0.24967 0.52083 0.24828 -0.1400 -0.1391 -0.1870 0.2719 -85.2087 -86.0887 -85.4342 2.1792 -2.6187 -0.5338 0.3685 -0.5115 0.1430 2.1792 -2.6187 -0.5338 13.0865 -3.3896 -0.4669 -13.6600 19.8334 11.8254 17.5695 0.3037 -0.7962 3.4044 -3227.9653 -1149.3854 -447.1197 83.3711 -47.7454 4.8693 1.9948 21.0730 6.0214 -747.7724 -612.3620 -270.6602 -0.0424 -2.8228 8.7155 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 0 0 180.16049999999996 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535776 0.000000 1.430999 2.556244 0.000000 2.592752 1.520838 3.904195 0.000000 1.413164 2.576150 2.454931 2.951096 0.000000 2.479195 3.891754 2.869963 4.368544 1.419472 0.000000 2.445144 3.848291 1.414318 5.037367 2.798098 2.454421 0.000000 2.836892 4.372609 2.468029 5.230006 2.429568 1.414115 1.413856 0.000000 2.571920 2.964135 1.519281 4.482166 3.858132 4.389078 2.543853 3.854478 0.000000 3.443113 2.556075 4.725548 1.418753 3.579431 4.901881 5.770533 5.850460 5.324153 0.000000 3.460090 2.557333 4.763311 1.418574 3.574291 4.906119 5.808401 5.874754 5.373253 2.436481 0.000000 3.865881 5.127209 4.389668 5.259003 2.553381 1.519770 3.855876 2.558595 5.908833 5.608023 5.595942 0.000000 4.701500 3.859240 6.051116 2.464584 4.573601 5.818276 7.021018 6.931221 6.712574 1.413354 2.819861 6.234654 0.000000 4.714053 3.860236 6.080842 2.464591 4.569517 5.821771 7.052315 6.951768 6.751880 2.819819 1.413583 6.223579 2.443526 0.000000 5.229745 4.373880 6.634654 2.853054 5.000641 6.232787 7.589526 7.427748 7.332675 2.450337 2.450405 6.524292 1.414476 1.414321 0.000000 2.158498 1.109660 2.821081 2.157273 3.278692 4.500086 4.150076 4.831942 2.874268 3.403196 2.692066 5.774003 4.581327 4.079615 4.855208 0.000000 2.158070 1.109162 2.791303 2.156884 3.305048 4.521199 4.131754 4.834312 2.811849 2.698067 3.397128 5.807323 4.082740 4.576437 4.853969 1.764126 0.000000 2.167382 2.772229 3.444528 2.535859 1.096318 2.173142 3.894412 3.422093 4.736343 3.006332 2.968780 2.745344 3.748702 3.718442 4.060598 3.529837 3.572328 0.000000 3.438937 4.723788 2.169795 6.017407 3.895210 3.443356 1.097121 2.174633 2.733520 6.755080 6.801118 4.731579 8.044846 8.083725 8.641682 4.905842 4.877378 4.991526 0.000000 3.933651 5.469319 3.454983 6.298990 3.428988 2.177721 2.177995 1.096812 4.721456 6.873185 6.898818 2.771119 7.903481 7.925796 8.386938 5.905349 5.907869 4.334908 2.498849 0.000000 2.901992 2.924819 2.188140 4.396747 4.231504 4.915525 3.289829 4.517512 1.107590 5.431944 5.070156 6.408818 6.763500 6.475895 7.214118 2.422615 2.934069 4.992664 3.514575 5.411873 0.000000 2.908610 2.941009 2.188232 4.391187 4.236307 4.916019 3.284220 4.513527 1.107766 5.006028 5.469106 6.409817 6.414660 6.783469 7.191267 3.029730 2.378481 4.999890 3.505038 5.405778 1.775908 0.000000 3.484157 4.056527 2.173986 5.570034 4.628889 4.882805 2.633215 4.045918 1.103306 6.385460 6.436844 6.377425 7.779338 7.821870 8.415687 3.933503 3.877990 5.599774 2.355698 4.715073 1.784802 1.784948 0.000000 3.483500 2.755334 4.577513 2.176721 3.738787 4.949242 5.587899 5.749310 5.095922 1.097098 3.431314 5.736909 2.177359 3.916913 3.442537 3.732732 2.505668 3.387367 6.502818 6.744763 5.385470 4.608151 6.096657 0.000000 3.513666 2.757577 4.646988 2.176632 3.730469 4.957190 5.657700 5.793694 5.187055 3.431402 1.097130 5.716363 3.916987 2.177579 3.442593 2.493112 3.723694 3.328321 6.588055 6.791656 4.715819 5.465682 6.192315 4.338454 0.000000 4.658545 6.032953 4.908764 6.299167 3.472466 2.180412 4.075813 2.665206 6.398845 6.659421 6.653908 1.103814 7.316869 7.311665 7.625954 6.633999 6.663624 3.816793 4.757701 2.415595 6.964463 6.964591 6.700236 6.715569 6.706332 0.000000 4.220787 5.330780 4.899189 5.263611 2.879075 2.181455 4.502920 3.291869 6.394255 5.328074 5.699164 1.106457 5.819514 6.161827 6.221388 6.129565 5.907397 2.807407 5.405791 3.540205 6.958102 6.728993 6.931140 5.380529 6.020144 1.785651 0.000000 4.217418 5.324103 4.898063 5.272595 2.874995 2.181383 4.504436 3.294929 6.392735 5.735460 5.322311 1.106462 6.208516 5.827644 6.254746 5.854725 6.154098 2.800421 5.408368 3.545842 6.726289 6.958661 6.928562 6.064310 5.352256 1.785444 1.778215 0.000000 5.504492 4.732499 6.802143 3.453596 5.325193 6.475425 7.719000 7.586816 7.454572 2.177457 3.915880 6.789991 1.096039 3.438610 2.180322 5.530219 4.785732 4.514129 8.724943 8.515007 7.599856 7.051802 8.493829 2.503725 5.013009 7.837812 6.221272 6.843089 0.000000 5.523449 4.733892 6.849033 3.453570 5.318800 6.480834 7.769455 7.620022 7.517389 3.915839 2.177646 6.771691 3.438644 1.096039 2.180198 4.780395 5.523470 4.469223 8.788510 8.551649 7.140212 7.641152 8.562962 5.012936 2.503923 7.828961 6.782216 6.218463 4.347346 0.000000 6.293906 5.469743 7.707919 3.948913 5.967978 7.127464 8.621534 8.379682 8.428127 3.444524 3.444597 7.257152 2.182585 2.182409 1.095865 5.929794 5.928433 4.970069 9.685423 9.299992 8.302518 8.276184 9.510103 4.348649 4.348697 8.344640 6.877827 6.916932 2.515159 2.514972 0.000000 0.9910919 0.3628916 0.2951887 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6961 LenP2D= 23254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -580.090893323259 -580.207048018575 -0.116154695316 -580.382148884500 -0.175100865925 -580.379979091987 0.002169792513 -580.383908681744 -0.003929589757 -580.384060591948 -0.000151910204 -580.384075119771 -0.000014527823 -580.384065050052 0.000010069719 -580.384064789032 0.000000261020 -580.384065288201 -0.000000499168 -580.384065320161 -0.000000031961 -580.384065328668 -0.000000008506 -580.384065329221 -0.000000000554 -580.384065329327 -0.000000000106 -580.384065329319 0.000000000008 -580.384065329 15 5.782570836669e+02 -3.166184768244e+03 1.097952209840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50711589e-02 -5.47281189e-02 -7.35664522e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029674843 -0.011928389 -0.012412357 -0.008081760 -0.002220472 -0.012299123 -0.014572104 -0.017020009 0.009734411 -0.006914166 0.000573720 -0.006697930 -0.005760952 0.008210043 -0.000285636 -0.000849622 0.014791983 0.000977116 -0.010276198 0.002562126 0.003676646 -0.008650067 -0.003958215 0.004801370 -0.002579093 -0.008574137 0.002868932 0.000699695 -0.001958055 0.012442399 0.006033873 0.002232288 -0.006367040 -0.000515471 0.008490487 0.002773777 0.000061458 -0.000403079 0.010088335 0.009215252 0.002990791 -0.005889897 0.012106612 0.005949883 0.005314606 0.004260496 0.001184326 -0.006295749 -0.005153266 -0.007337671 0.001900231 0.005358186 0.003199588 -0.001580134 -0.002940117 -0.005729848 0.002384769 -0.004973140 0.004488784 0.002349386 0.004305193 -0.005653407 -0.004834990 0.007400504 -0.004946828 0.000351464 -0.004510216 -0.001446684 0.002471571 -0.007475551 -0.001242632 0.000672634 -0.002636708 -0.001013878 -0.006662542 -0.005292306 0.002694102 0.002540984 0.004288467 0.004560597 -0.002079668 -0.003672462 0.005757517 -0.005975992 0.000445580 0.000541156 0.006891401 0.005430269 0.002316500 -0.003729367 0.005572772 0.002889413 0.002870392 0.029674843 0.006866676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.395598843539 -580.397381474735 -0.001782631196 -580.397381458834 0.000000015901 -580.397399456910 -0.000017998076 -580.397398906520 0.000000550390 -580.397399876078 -0.000000969558 -580.397399932673 -0.000000056595 -580.397399945181 -0.000000012508 -580.397399945737 -0.000000000557 -580.397399945845 -0.000000000108 -580.397399945859 -0.000000000013 -580.397399946 11 5.771816835936e+02 -3.126493086509e+03 1.078717573149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854215. IVT= 120532 IEndB= 120532 NGot= 2818572288 MDV= 2679782226 LenX= 2679782226 LenY= 2679748661 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.913274 -9.906148 -9.905056 -9.904992 -9.904200 -9.904181 -9.903596 -9.902699 -9.902257 -9.902190 -9.893094 -9.891178 -9.889269 -9.887399 -9.884042 -0.780447 -0.768999 -0.715039 -0.698824 -0.671445 -0.662736 -0.643357 -0.613169 -0.581516 -0.543407 -0.540483 -0.515238 -0.498419 -0.456823 -0.428825 -0.419749 -0.412054 -0.399882 -0.384208 -0.375266 -0.369977 -0.365490 -0.361618 -0.356570 -0.348000 -0.343575 -0.341600 -0.320795 -0.315941 -0.300780 -0.297056 -0.288626 -0.287054 -0.280098 -0.225155 -0.217019 -0.208735 -0.197512 -0.038417 -0.035749 -0.024539 -0.019445 0.081479 0.090888 0.098569 0.102214 0.106327 0.109568 0.125843 0.131064 0.134424 0.139320 0.144712 0.146482 0.155300 0.156252 0.158478 0.166975 0.175278 0.180881 0.188557 0.190578 0.204021 0.209292 0.224301 0.226568 0.235541 0.248501 0.258898 0.266513 0.269152 0.273055 0.280429 0.286672 0.296749 0.296877 0.309592 0.329461 0.329967 0.331978 0.339982 0.347864 0.352465 0.368176 0.369510 0.376439 0.380697 0.386404 0.392063 0.399965 0.407219 0.413719 0.415160 0.423586 0.435073 0.438044 0.441049 0.451936 0.455809 0.460720 0.482417 0.487915 0.506006 0.521396 0.537782 0.547151 0.567422 0.575406 0.587317 0.613599 0.623888 0.631325 0.641593 0.653236 0.664379 0.674591 0.712827 0.741671 0.744272 0.764931 0.798944 0.834339 0.874337 0.893023 0.910340 0.916327 0.919709 0.947663 0.975739 0.989585 1.007030 1.014393 1.032847 1.049875 1.075135 1.084371 1.092041 1.099651 1.119004 1.153458 1.155006 1.186467 1.197027 1.214113 1.253234 1.293836 1.318246 1.335096 1.356683 1.443459 1.475339 1.504963 22.301486 22.389522 22.543718 22.554542 22.560427 22.594590 22.640792 22.646233 22.652640 22.672754 22.698910 22.720565 22.723000 22.780518 22.820008 15.955199 15.955170 15.956089 15.955691 15.956363 15.955477 15.956260 15.955585 15.954794 15.955099 15.954847 15.955033 15.955882 15.953171 15.956051 1.457808 1.485408 1.476148 1.506334 1.603780 1.637153 1.388544 1.522678 1.529896 1.432840 1.440887 1.419771 1.422582 1.023990 1.102947 1.223308 1.187508 1.312317 1.348851 1.020924 1.154601 1.158945 0.930603 1.256873 1.142975 1.296604 1.147492 1.202401 1.040078 1.414543 1.289176 1.074796 1.463116 1.447156 1.116513 1.211210 1.161644 1.207730 1.341921 1.425382 1.373304 1.468268 1.161632 1.207124 1.396813 1.588103 1.112653 1.109741 1.079485 1.096801 1.184535 1.015021 1.102638 1.076096 1.172300 1.316976 1.150824 1.177225 1.265957 1.271401 0.909411 1.203016 0.922895 1.126762 1.115045 0.919619 0.984664 1.327571 1.272329 1.219463 1.463832 1.660457 1.214403 1.445206 1.291425 1.296429 1.552816 1.568885 1.374083 1.578817 1.781951 1.687818 1.680109 1.659166 1.412927 1.798293 1.840354 2.548952 1.850338 1.903586 1.810782 1.557011 1.633916 1.807958 2.128983 1.923564 2.225525 2.358668 1.494495 1.814087 1.843914 2.239846 2.225049 1.943182 1.752366 2.053095 1.674621 1.690322 2.542274 2.696228 1.962053 2.660007 2.756252 2.781877 1.886213 2.180206 2.406358 2.773680 2.130591 2.247932 2.260442 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.17442 0.81386 0.75397 0.41737 0.88612 0.91747 0.76853 -0.09482 -0.11567 0.20783 1.17422 0.81409 0.71801 0.74007 0.86562 0.89880 0.93088 0.07772 0.16235 0.25845 1.17439 0.81396 0.75276 0.40903 0.91580 0.89017 0.77420 -0.16101 -0.09021 0.21026 1.17441 0.81391 0.75495 0.41383 0.85172 0.80833 0.91494 -0.01944 0.05555 -0.22773 1.17435 0.81387 0.74690 0.59616 0.93322 0.91904 0.77115 0.14399 0.15089 0.25167 1.17442 0.81402 0.75669 0.38877 0.91882 0.89652 0.75741 -0.24532 -0.12843 0.21256 1.17440 0.81404 0.75299 0.53269 0.92343 0.92086 0.76535 0.13350 0.13692 0.26111 1.17440 0.81406 0.75141 0.54775 0.92563 0.91543 0.77077 0.15786 0.12910 0.25471 1.17419 0.81428 0.72313 0.73133 0.93433 0.87739 0.91779 0.25266 0.16158 0.22602 1.17440 0.81403 0.75226 0.54740 0.86387 0.82067 0.92498 0.13480 0.20688 0.16077 1.17440 0.81404 0.75226 0.54714 0.86296 0.81756 0.92916 0.12836 0.18517 0.19207 1.17420 0.81431 0.72311 0.73261 0.93218 0.87432 0.92315 0.25607 0.15763 0.23131 1.17442 0.81414 0.75523 0.52325 0.85843 0.81127 0.93245 0.09962 0.15820 0.10615 1.17442 0.81414 0.75516 0.52328 0.85941 0.81429 0.92844 0.10896 0.18140 0.07394 1.17442 0.81417 0.75431 0.53780 0.87233 0.82190 0.90840 0.17929 0.20661 -0.02657 0.51005 0.27072 0.51035 0.27293 0.51486 0.23501 0.51741 0.25631 0.51701 0.25443 0.50886 0.26804 0.50871 0.26804 0.51182 0.25910 0.51624 0.24638 0.51627 0.24603 0.51164 0.26815 0.50829 0.26206 0.50833 0.26238 0.51622 0.25933 0.51623 0.25917 0.51598 0.25740 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 30 31 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.270922 -0.640201 0.310633 0.459519 -0.501235 0.454551 -0.415293 -0.441107 -0.812709 -0.400073 -0.403110 -0.818873 -0.233163 -0.233449 -0.242665 0.219229 0.216725 0.250136 0.226282 0.228558 0.223101 0.223251 0.229087 0.237373 0.237699 0.220209 0.229643 0.229294 0.224451 0.224600 0.226618 0.00000 7.58061973e-02 -6.86413566e-02 -6.74735271e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1927 -0.1745 -0.0172 0.2605 -85.6173 -83.7704 -87.4939 3.9356 0.3367 0.3140 0.0099 1.8568 -1.8667 3.9356 0.3367 0.3140 -6.9997 -6.7481 2.2526 -9.1325 24.1804 2.0272 25.6712 -0.4927 -0.6042 -2.5832 -3423.9153 -1332.0604 -356.4004 -31.5911 -38.2620 -152.2777 -45.2920 -47.9899 -45.2762 -771.1994 -659.6375 -283.1588 -8.9374 -18.4361 -40.3955 0 -580.3973999 6.342E-9 5.771E-6 0.0073814,1.3804742,-1.3878556,2.9260288,0.2503107,0.2334343 C01 [X(C15H16)] 0.0758062 -0.0686414 -0.0067474 @ -0.000011881 -0.000011195 0.000000986 0.000003246 0.000000324 -0.000000838 0.000012900 0.000007718 0.000000170 0.000002002 0.000006420 -0.000001046 0.000002707 0.000006796 0.000006507 -0.000002130 -0.000013732 -0.000010497 -0.000004979 -0.000001962 0.000004095 -0.000001055 -0.000008228 0.000001226 0.000007626 -0.000004875 -0.000002253 -0.000005148 -0.000003019 -0.000006194 -0.000001419 0.000004310 0.000001647 -0.000021031 0.000025445 0.000001873 0.000001832 0.000003256 0.000000484 0.000000760 0.000001074 0.000000474 -0.000003407 0.000005420 0.000001657 0.000005844 0.000003162 0.000002327 0.000001792 -0.000001985 -0.000000426 -0.000000734 0.000000283 -0.000003836 0.000001586 -0.000004362 -0.000001858 0.000002698 -0.000005150 -0.000003801 -0.000000093 0.000000185 -0.000000156 -0.000001414 -0.000000297 -0.000002250 0.000000308 -0.000003070 -0.000001667 0.000001011 0.000002371 0.000002552 0.000001159 0.000003119 -0.000000754 -0.000001865 -0.000013284 -0.000001052 0.000002143 -0.000008447 0.000002942 0.000011577 -0.000001622 0.000006800 -0.000001782 0.000002423 0.000001664 -0.000001521 0.000005022 0.000000250 -0.000000732 0.000003899 0.000000972 180.16049999999996 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000139495 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28599.inp" -scrdir="/scratch/" chk=000139495-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139495 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000142 0.000043 0.075277 0.031138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.280155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.1964213844 182 424 182 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 31 31 31 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 0 0 180.16049999999996 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.535775 0.000000 1.430999 2.556245 0.000000 2.592752 1.520838 3.904195 0.000000 1.413164 2.576150 2.454931 2.951095 0.000000 2.479195 3.891754 2.869962 4.368544 1.419472 0.000000 2.445144 3.848291 1.414318 5.037367 2.798098 2.454421 0.000000 2.836892 4.372609 2.468028 5.230006 2.429568 1.414115 1.413856 0.000000 2.571920 2.964135 1.519281 4.482167 3.858133 4.389078 2.543853 3.854478 0.000000 3.443112 2.556074 4.725548 1.418752 3.579430 4.901880 5.770532 5.850460 5.324152 0.000000 3.460090 2.557333 4.763311 1.418574 3.574291 4.906119 5.808401 5.874754 5.373254 2.436481 0.000000 3.865882 5.127209 4.389668 5.259003 2.553381 1.519771 3.855876 2.558596 5.908833 5.608023 5.595942 0.000000 4.701501 3.859240 6.051117 2.464584 4.573601 5.818277 7.021018 6.931221 6.712575 1.413355 2.819861 6.234654 0.000000 4.714053 3.860236 6.080842 2.464591 4.569517 5.821772 7.052315 6.951769 6.751880 2.819819 1.413584 6.223580 2.443526 0.000000 5.229745 4.373880 6.634654 2.853054 5.000641 6.232788 7.589527 7.427748 7.332675 2.450338 2.450405 6.524292 1.414476 1.414321 0.000000 2.158497 1.109660 2.821081 2.157273 3.278692 4.500085 4.150076 4.831942 2.874268 3.403195 2.692065 5.774003 4.581327 4.079615 4.855208 0.000000 2.158069 1.109162 2.791304 2.156884 3.305048 4.521199 4.131754 4.834312 2.811849 2.698066 3.397127 5.807323 4.082741 4.576437 4.853969 1.764125 0.000000 2.167382 2.772230 3.444528 2.535859 1.096317 2.173142 3.894411 3.422093 4.736344 3.006332 2.968780 2.745343 3.748703 3.718443 4.060599 3.529837 3.572328 0.000000 3.438936 4.723787 2.169795 6.017407 3.895210 3.443355 1.097121 2.174633 2.733520 6.755079 6.801117 4.731579 8.044846 8.083725 8.641682 4.905841 4.877378 4.991525 0.000000 3.933651 5.469318 3.454982 6.298990 3.428988 2.177721 2.177995 1.096812 4.721456 6.873185 6.898817 2.771119 7.903482 7.925796 8.386938 5.905348 5.907868 4.334908 2.498850 0.000000 2.901991 2.924819 2.188141 4.396746 4.231504 4.915525 3.289829 4.517513 1.107590 5.431943 5.070156 6.408818 6.763500 6.475894 7.214117 2.422615 2.934069 4.992664 3.514575 5.411873 0.000000 2.908609 2.941009 2.188232 4.391187 4.236307 4.916019 3.284220 4.513527 1.107766 5.006028 5.469105 6.409817 6.414661 6.783469 7.191267 3.029729 2.378481 4.999890 3.505038 5.405778 1.775908 0.000000 3.484156 4.056527 2.173985 5.570034 4.628888 4.882805 2.633215 4.045918 1.103305 6.385459 6.436844 6.377425 7.779337 7.821870 8.415686 3.933502 3.877989 5.599773 2.355698 4.715073 1.784802 1.784947 0.000000 3.483500 2.755334 4.577513 2.176720 3.738787 4.949243 5.587899 5.749310 5.095922 1.097098 3.431314 5.736909 2.177360 3.916913 3.442537 3.732731 2.505667 3.387368 6.502817 6.744763 5.385470 4.608150 6.096656 0.000000 3.513666 2.757577 4.646988 2.176632 3.730469 4.957190 5.657700 5.793694 5.187055 3.431402 1.097130 5.716363 3.916988 2.177580 3.442594 2.493112 3.723694 3.328321 6.588054 6.791655 4.715818 5.465682 6.192315 4.338454 0.000000 4.658545 6.032953 4.908764 6.299167 3.472466 2.180412 4.075813 2.665206 6.398845 6.659421 6.653908 1.103815 7.316870 7.311666 7.625954 6.633999 6.663624 3.816793 4.757701 2.415594 6.964463 6.964591 6.700236 6.715569 6.706333 0.000000 4.220787 5.330780 4.899188 5.263610 2.879075 2.181455 4.502920 3.291869 6.394255 5.328074 5.699164 1.106457 5.819514 6.161827 6.221389 6.129564 5.907397 2.807406 5.405791 3.540204 6.958102 6.728992 6.931139 5.380528 6.020144 1.785651 0.000000 4.217418 5.324103 4.898062 5.272594 2.874994 2.181383 4.504435 3.294929 6.392735 5.735459 5.322311 1.106461 6.208516 5.827644 6.254746 5.854724 6.154097 2.800420 5.408367 3.545841 6.726288 6.958660 6.928561 6.064310 5.352256 1.785444 1.778216 0.000000 5.504492 4.732499 6.802143 3.453596 5.325193 6.475426 7.719000 7.586816 7.454572 2.177457 3.915880 6.789991 1.096039 3.438610 2.180323 5.530219 4.785732 4.514130 8.724943 8.515007 7.599856 7.051802 8.493828 2.503726 5.013009 7.837812 6.221272 6.843088 0.000000 5.523449 4.733893 6.849034 3.453571 5.318800 6.480835 7.769455 7.620023 7.517390 3.915840 2.177646 6.771691 3.438645 1.096040 2.180199 4.780395 5.523471 4.469224 8.788510 8.551649 7.140212 7.641153 8.562961 5.012937 2.503923 7.828962 6.782217 6.218464 4.347347 0.000000 6.293906 5.469742 7.707919 3.948912 5.967978 7.127464 8.621533 8.379682 8.428127 3.444524 3.444597 7.257152 2.182585 2.182409 1.095865 5.929794 5.928432 4.970069 9.685422 9.299991 8.302518 8.276183 9.510102 4.348649 4.348698 8.344640 6.877827 6.916931 2.515159 2.514972 0.000000 C15H16 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 0 0 180.16049999999996 AuxInfo=1/0/N:12,9,15,13,14,10,11,8,7,5,2,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:31C3CC3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s5;s3;s6s7;s3;s4;s4;s6;s10;s11;s13s14;s2;s2;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9910919 0.3628916 0.2951886 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= 7503 NPrTT= 38038 LenC2= 6961 LenP2D= 23254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -580.134173664065 -580.237806926455 -0.103633262390 -580.394552911548 -0.156745985094 -580.390773023574 0.003779887974 -580.396923155319 -0.006150131745 -580.397138849881 -0.000215694562 -580.397152717973 -0.000013868093 -580.397153869428 -0.000001151454 -580.397406580321 -0.000252710894 -580.397407026185 -0.000000445863 -580.397406928876 0.000000097309 -580.397407083251 -0.000000154375 -580.397407087325 -0.000000004074 -580.397407087658 -0.000000000333 -580.397407087690 -0.000000000032 -580.397407087692 -0.000000000003 -580.397407088 16 5.771816886901e+02 -3.126492982999e+03 1.078717465837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854519. IVT= 120836 IEndB= 120836 NGot= 2818572288 MDV= 2679781922 LenX= 2679781922 LenY= 2679748357 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742783. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.12D-15 1.04D-09 XBig12= 3.21D+02 7.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.12D-15 1.04D-09 XBig12= 7.16D+01 1.34D+00. 93 vectors produced by pass 2 Test12= 7.12D-15 1.04D-09 XBig12= 2.14D-01 6.58D-02. 93 vectors produced by pass 3 Test12= 7.12D-15 1.04D-09 XBig12= 3.60D-05 7.32D-04. 58 vectors produced by pass 4 Test12= 7.12D-15 1.04D-09 XBig12= 9.50D-09 1.38D-05. 7 vectors produced by pass 5 Test12= 7.12D-15 1.04D-09 XBig12= 4.37D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 7.12D-15 1.04D-09 XBig12= 3.78D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.199 17.424 154.339 -0.438 -0.286 116.956 333.286 45.977 281.271 -1.405 -0.989 229.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1286S 2017-07-15T06:58:36.000+02:00 -9.91328 -9.90614 -9.90507 -9.90500 -9.90420 -9.90418 -9.90359 -9.90270 -9.90226 -9.90220 -9.89309 -9.89117 -9.88926 -9.88739 -9.88404 -0.78045 -0.76900 -0.71504 -0.69882 -0.67145 -0.66274 -0.64335 -0.61317 -0.58151 -0.54341 -0.54049 -0.51524 -0.49842 -0.45683 -0.42883 -0.41975 -0.41206 -0.39988 -0.38421 -0.37527 -0.36998 -0.36549 -0.36162 -0.35657 -0.34800 -0.34357 -0.34160 -0.32079 -0.31595 -0.30078 -0.29706 -0.28862 -0.28705 -0.28010 -0.22516 -0.21702 -0.20873 -0.19751 -0.03841 -0.03576 -0.02454 -0.01944 0.08148 0.09088 0.09857 0.10221 0.10633 0.10957 0.12584 0.13107 0.13443 0.13933 0.14471 0.14649 0.15530 0.15625 0.15849 0.16698 0.17528 0.18088 0.18857 0.19058 0.20398 0.20930 0.22431 0.22655 0.23554 0.24852 0.25890 0.26653 0.26913 0.27305 0.28043 0.28667 0.29674 0.29687 0.30958 0.32948 0.33001 0.33195 0.33998 0.34788 0.35246 0.36817 0.36952 0.37643 0.38067 0.38641 0.39207 0.39998 0.40724 0.41376 0.41516 0.42362 0.43506 0.43805 0.44102 0.45195 0.45579 0.46070 0.48242 0.48791 0.50600 0.52139 0.53778 0.54713 0.56742 0.57542 0.58731 0.61357 0.62389 0.63130 0.64158 0.65323 0.66431 0.67462 0.71284 0.74166 0.74425 0.76492 0.79893 0.83434 0.87434 0.89303 0.91034 0.91632 0.91972 0.94766 0.97573 0.98959 1.00702 1.01439 1.03285 1.04986 1.07514 1.08434 1.09204 1.09966 1.11900 1.15346 1.15502 1.18648 1.19704 1.21410 1.25323 1.29381 1.31824 1.33507 1.35669 1.44347 1.47532 1.50495 22.30149 22.38952 22.54371 22.55454 22.56043 22.59460 22.64079 22.64624 22.65264 22.67275 22.69891 22.72057 22.72301 22.78051 22.82001 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 30 31 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.270921 -0.640260 0.310732 0.459624 -0.501465 0.454758 -0.415293 -0.441152 -0.812670 -0.400061 -0.403245 -0.818883 -0.233192 -0.233427 -0.242589 0.219221 0.216719 0.250129 0.226308 0.228583 0.223084 0.223240 0.229100 0.237344 0.237732 0.220205 0.229628 0.229276 0.224466 0.224582 0.226585 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 C C C C C C C C C C C C C C C 0.270921 -0.204320 0.310732 0.459624 -0.251336 0.454758 -0.188985 -0.212570 -0.137246 -0.162717 -0.165513 -0.139775 -0.008726 -0.008845 -0.016004 0.00000 6.55692244e-02 -7.87862854e-02 -2.73992515e-03 1.94198615e+02 1.74235374e+01 1.54338797e+02 -4.38083907e-01 -2.85742481e-01 1.16955805e+02 -14.6879 -0.0004 0.0003 0.0006 2.7663 7.4561 12.3392 26.9896 30.3939 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 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|A|A|A|A|A|A -6.8936 26.7195 30.2972 62.5469 120.9905 150.6754 173.2789 188.0744 229.6527 302.6127 311.2856 322.5893 403.4378 433.6506 434.2070 444.2627 475.4036 539.3314 566.9222 605.6348 617.8809 702.8991 706.1486 711.7285 741.6318 783.4254 815.9079 827.1995 853.2770 884.4757 914.2481 926.4521 933.4089 955.3440 974.6045 989.6608 991.3446 993.1568 1010.0165 1027.5643 1039.7659 1048.3930 1080.7056 1102.3304 1161.9406 1170.7743 1184.4557 1187.5205 1213.1046 1220.8382 1249.3211 1282.6050 1303.5991 1327.0260 1368.7804 1382.4831 1395.7577 1398.6297 1412.2264 1439.4698 1457.1650 1468.5291 1469.8371 1472.3730 1481.0947 1484.8521 1495.0132 1585.2672 1593.1364 1615.2233 1626.1426 2959.1258 2963.6507 2974.1436 3002.8976 3033.5620 3051.9835 3080.5399 3081.1867 3111.0605 3116.2853 3117.3300 3127.4128 3132.0531 3137.7408 3143.4761 3161.5393 3.5359 2.2805 1.2416 4.4491 1.9076 1.2448 3.3966 4.0436 3.9345 2.8078 2.7791 2.2623 2.8096 2.8992 2.9332 4.2654 3.9924 2.9853 4.7341 4.2579 6.3235 2.4562 2.8583 2.9827 2.3654 3.0829 1.2531 3.6635 1.2496 1.4027 1.9505 1.8825 1.5571 1.4567 1.3894 3.9847 1.8031 1.4586 1.3814 2.2023 1.5483 1.5533 1.5851 2.7411 1.4066 1.0573 1.1151 1.1236 1.9288 2.0670 2.8966 1.8499 1.5585 1.2648 4.2811 7.9034 1.2691 1.2700 2.8178 2.1698 1.1494 1.0510 1.0459 1.0927 1.1069 2.3181 3.1212 5.6792 6.0453 6.1616 6.5122 1.0597 1.0384 1.0370 1.0991 1.0968 1.0976 1.0987 1.0975 1.0871 1.0853 1.0880 1.0907 1.0913 1.0966 1.0961 1.1016 0.0001 0.0010 0.0007 0.0103 0.0165 0.0167 0.0601 0.0843 0.1223 0.1515 0.1587 0.1387 0.2694 0.3212 0.3258 0.4960 0.5316 0.5116 0.8965 0.9202 1.4224 0.7150 0.8397 0.8902 0.7665 1.1148 0.4915 1.4769 0.5360 0.6465 0.9605 0.9520 0.7993 0.7833 0.7776 2.2994 1.0440 0.8476 0.8303 1.3701 0.9862 1.0059 1.0907 1.9625 1.1189 0.8539 0.9217 0.9335 1.6724 1.8151 2.6637 1.7931 1.5604 1.3123 4.7258 8.8999 1.4567 1.4638 3.3111 2.6490 1.4380 1.3354 1.3313 1.3956 1.4307 3.0113 4.1101 8.4089 9.0400 9.4713 10.1461 5.4673 5.3735 5.4045 5.8394 5.9470 6.0236 6.1432 6.1386 6.1991 6.2100 6.2295 6.2855 6.3077 6.3609 6.3812 6.4871 0.0040 0.1117 0.3056 0.1305 1.2531 0.0004 3.7531 0.9261 0.3178 1.0718 0.7025 0.4991 0.0014 2.9588 2.3065 0.7693 4.9830 5.8246 6.4785 7.5415 0.2014 26.0665 25.2238 0.5570 29.8500 14.5363 33.9376 6.4248 0.0720 0.0198 0.2844 6.3532 2.0491 0.7138 0.0194 1.2552 2.4483 4.5734 5.1847 6.6566 3.8487 14.0953 10.3535 4.4528 6.6648 0.0094 0.7299 0.5452 1.6748 2.7109 2.1698 0.6688 1.2587 0.1655 0.3557 0.0427 18.4211 0.3314 5.6665 8.4450 16.8094 9.8313 17.9728 0.4686 36.2761 13.3244 26.6810 5.5890 1.3491 9.0889 10.7581 33.9750 39.1347 35.0803 15.1033 21.4288 21.2545 15.5444 36.1213 16.3624 8.9553 2.5273 14.7823 11.5436 32.2124 43.8926 24.1295 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 -0.01 0.21 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.13 -0.01 0.00 -0.06 0.14 -0.07 0.05 -0.14 0.07 0.05 0.01 0.00 0.01 0.14 -0.07 -0.05 -0.14 0.07 -0.05 0.00 0.01 -0.10 0.00 -0.14 0.30 0.00 0.12 0.31 0.00 0.00 0.19 -0.01 0.00 -0.24 0.00 0.00 -0.21 0.03 0.01 -0.05 -0.04 -0.01 -0.05 -0.01 0.00 -0.11 0.25 -0.13 0.09 -0.25 0.12 0.09 0.01 0.00 -0.06 -0.06 -0.01 0.06 0.07 0.00 0.05 0.25 -0.12 -0.09 -0.25 0.13 -0.09 0.00 0.01 -0.18 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.04 0.13 0.00 0.04 -0.13 0.00 0.00 0.00 0.12 -0.03 0.13 -0.04 0.04 -0.13 -0.04 0.00 0.00 -0.06 0.00 -0.04 0.08 0.00 0.04 0.08 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.04 0.01 0.03 -0.09 -0.01 -0.03 -0.09 0.00 0.00 -0.10 -0.06 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