Gaussian 09 GINC-KIMIK2026 CBGUSER 000021883 EM64L-G09RevD.01 26-Apr-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 247.07716099999988 0 1 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8038.inp" -scrdir="/scratch/" chk=000021883.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021883 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 31 16 16 16 16 16 16 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 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 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 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 R33 R34 R35 1 1 1 1 2 3 4 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 4 5 8 9 10 15 16 15 11 18 19 12 20 21 13 14 22 23 24 25 26 27 28 29 30 15 31 17 32 33 34 35 36 1.6202 1.6203 1.6047 1.5023 1.417 1.4169 1.3804 1.3612 1.4315 1.2202 1.5137 1.0942 1.0945 1.5138 1.0936 1.0936 1.4983 1.3419 1.0951 1.095 1.0935 1.0951 1.095 1.0936 1.0944 1.0945 1.0959 1.4824 1.0834 1.5139 1.0958 1.0957 1.095 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 15 2 2 2 11 11 18 3 3 3 12 12 20 4 4 13 8 8 8 22 22 23 9 9 9 25 25 26 10 10 10 28 28 29 10 10 15 6 6 7 6 6 6 17 17 32 16 16 16 34 34 35 1 1 1 1 1 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 8 9 10 16 11 18 19 18 19 19 12 20 21 20 21 21 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 7 14 14 17 32 33 32 33 33 34 35 36 35 36 36 103.2015 102.4441 115.1162 103.5764 115.2203 115.5362 118.4387 118.4024 122.4647 115.467 109.0094 109.7864 109.1027 110.154 110.1143 108.6584 109.01 110.0663 110.0423 109.615 109.4715 108.6231 115.3776 122.2358 122.3866 110.5793 110.6377 110.9409 106.9065 108.8305 108.8332 110.6056 110.5904 110.96 106.9069 108.8303 108.8345 110.7416 112.2087 110.1328 109.7774 107.4466 106.3335 122.8409 122.6069 114.5277 126.7504 107.4221 125.8274 109.0098 109.4565 109.4539 109.7547 109.7586 109.393 110.601 110.6047 110.9632 106.863 108.8548 108.8399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 16 16 15 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 14 14 14 4 4 13 13 10 10 31 31 6 6 6 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 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 10 14 14 14 14 16 16 16 16 16 16 16 16 16 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 15 15 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 8 8 8 9 9 9 10 10 10 11 18 19 12 20 21 13 14 7 14 17 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 15 31 15 31 6 7 6 7 34 35 36 34 35 36 34 35 36 66.3867 173.7649 -60.0072 53.6753 -52.8444 -179.9972 -174.0389 -66.9484 60.0059 -179.9959 -59.2506 59.723 -179.9989 -59.7435 59.9363 -179.9795 -0.0077 0.0026 179.9548 179.9993 59.9432 -59.9414 59.4219 -58.8296 -179.7251 -61.0978 -179.3493 59.7552 179.0779 60.8264 -60.0691 59.1705 -59.0684 -179.9465 -61.3626 -179.6015 59.5204 179.5869 61.348 -59.5301 102.1758 -134.7709 -16.5285 -77.796 45.2573 163.4997 -179.9687 1.93 0.0012 -178.1001 -149.9584 29.9943 28.2836 -151.7637 59.0849 -59.1056 179.9978 178.9568 60.7663 -60.1303 -60.7861 -178.9766 60.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9111 LenP2D= 28034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.97D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00141 0.00168 0.00272 0.00301 0.00422 0.00490 0.00594 0.00601 0.00886 0.01441 0.01955 0.02192 0.02275 0.02495 0.03030 0.05410 0.05509 0.05567 0.05620 0.05703 0.05716 0.05728 0.05789 0.05805 0.05833 0.05889 0.06042 0.06278 0.07337 0.07499 0.10990 0.11234 0.11663 0.11911 0.12190 0.12939 0.13448 0.13587 0.13744 0.14181 0.15567 0.15858 0.15919 0.15992 0.16000 0.16013 0.16061 0.16109 0.16150 0.16340 0.16416 0.16659 0.16825 0.16889 0.18161 0.20686 0.22007 0.22179 0.22730 0.23192 0.24647 0.24801 0.25668 0.26741 0.27981 0.30818 0.31013 0.31641 0.32212 0.32817 0.33987 0.34101 0.34153 0.34167 0.34208 0.34240 0.34242 0.34249 0.34299 0.34315 0.34332 0.34373 0.34394 0.34436 0.34494 0.34522 0.34728 0.35051 0.35327 0.36411 0.37970 0.39749 0.42785 0.42995 0.44305 0.46299 0.51659 0.55754 0.62878 0.68079 0.94329 RFO step: Lambda=-7.23965844D-09. 1 2 0.00099442 0.00000051 0.00000028 0.00000000 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 R33 R34 R35 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 A55 A56 A57 A58 A59 A60 A61 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 3.24042 3.22033 3.34910 2.98787 2.83275 2.84131 2.67971 2.65443 2.81888 2.38595 2.88052 2.09012 2.08975 2.87983 2.08657 2.08985 2.83919 2.58715 2.08395 2.08459 2.08945 2.08382 2.08393 2.09006 2.08895 2.07876 2.08894 2.78254 2.06927 2.88280 2.08901 2.08916 2.08509 2.08505 2.08900 1.77604 1.70288 2.07394 1.82748 1.99913 2.03962 2.07398 2.10733 2.21328 2.02078 1.85096 1.89876 1.88831 1.95483 1.95566 1.91249 1.84123 1.88958 1.89587 1.96487 1.95843 1.91038 1.90105 2.14147 2.24052 1.93217 1.93316 1.91413 1.89687 1.89431 1.89229 1.93142 1.93427 1.91337 1.89460 1.89405 1.89527 1.91581 1.91904 1.92150 1.91842 1.87247 1.91610 2.16176 2.10688 2.01444 2.12835 1.90104 2.25380 1.86126 1.89350 1.89325 1.96522 1.96476 1.88361 1.93543 1.93511 1.91729 1.89003 1.89237 1.89246 3.09982 -1.31912 0.88696 0.80052 -0.96522 3.06125 2.89248 -1.56988 0.66241 -2.98525 -0.87960 1.19686 3.11624 -1.05971 1.01332 2.98076 -0.17765 0.00251 -3.13989 3.13219 1.01119 -1.03068 1.06384 -1.04158 -3.12952 -1.00509 -3.11051 1.08474 3.12060 1.01518 -1.07276 1.04697 -1.05582 3.13552 -1.01029 -3.11309 1.07825 3.10839 1.00560 -1.08625 1.00831 3.12080 -1.04913 -2.11523 -0.00275 2.11051 3.13720 -0.02071 -0.02469 3.10059 3.13826 -0.00422 0.01219 -3.13029 1.05067 -1.04959 -3.14101 3.12548 1.02521 -1.06620 -1.02357 -3.12384 1.06793 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00001 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 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-0.00001 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00010 0.00019 0.00023 0.00019 -0.00039 -0.00042 -0.00040 -0.00014 -0.00016 -0.00015 0.00050 0.00052 0.00053 0.00048 0.00050 -0.00002 -0.00002 -0.00007 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 0.00026 0.00025 0.00028 0.00022 0.00021 0.00024 0.00021 0.00020 0.00024 0.00044 0.00038 0.00042 0.00042 0.00036 0.00040 0.00003 0.00006 0.00005 0.00008 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00005 -0.00005 -0.00003 0.00003 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00037 0.00038 0.00008 0.00004 0.00008 -0.00007 -0.00007 -0.00013 -0.00017 -0.00017 -0.00020 0.00032 0.00030 0.00030 0.00030 0.00034 0.00001 -0.00001 0.00016 0.00016 0.00017 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00031 -0.00029 -0.00034 -0.00031 -0.00029 -0.00034 -0.00031 -0.00028 -0.00033 0.00013 0.00008 0.00013 0.00008 0.00004 0.00009 -0.00004 0.00005 0.00001 0.00009 0.00012 0.00011 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00010 -0.00003 -0.00003 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00006 0.00006 -0.00006 -0.00001 0.00010 0.00011 0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00000 0.00008 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00046 0.00048 0.00027 0.00027 0.00027 -0.00047 -0.00050 -0.00053 -0.00031 -0.00033 -0.00035 0.00082 0.00082 0.00084 0.00078 0.00084 -0.00002 -0.00002 0.00009 0.00009 0.00009 -0.00010 -0.00010 -0.00012 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 -0.00006 -0.00004 -0.00005 -0.00010 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 0.00056 0.00046 0.00056 0.00050 0.00040 0.00049 -0.00001 0.00011 0.00006 0.00018 0.00017 0.00016 0.00006 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 3.24038 3.22029 3.34920 2.98784 2.83272 2.84130 2.67966 2.65443 2.81885 2.38596 2.88051 2.09013 2.08975 2.87984 2.08658 2.08985 2.83920 2.58714 2.08395 2.08459 2.08945 2.08382 2.08393 2.09006 2.08896 2.07876 2.08893 2.78254 2.06927 2.88281 2.08902 2.08916 2.08509 2.08505 2.08900 1.77600 1.70288 2.07399 1.82754 1.99907 2.03961 2.07408 2.10744 2.21334 2.02080 1.85098 1.89874 1.88831 1.95481 1.95569 1.91248 1.84122 1.88962 1.89585 1.96487 1.95843 1.91039 1.90106 2.14151 2.24047 1.93218 1.93318 1.91411 1.89685 1.89431 1.89230 1.93140 1.93427 1.91339 1.89460 1.89405 1.89527 1.91581 1.91903 1.92150 1.91834 1.87247 1.91618 2.16177 2.10690 2.01441 2.12834 1.90104 2.25380 1.86128 1.89351 1.89327 1.96521 1.96474 1.88360 1.93542 1.93512 1.91729 1.89003 1.89237 1.89246 3.10023 -1.31866 0.88744 0.80080 -0.96495 3.06153 2.89201 -1.57038 0.66188 -2.98556 -0.87993 1.19651 3.11706 -1.05889 1.01416 2.98154 -0.17681 0.00249 -3.13992 3.13228 1.01128 -1.03059 1.06373 -1.04168 -3.12964 -1.00518 -3.11059 1.08464 3.12052 1.01511 -1.07285 1.04692 -1.05586 3.13547 -1.01039 -3.11317 1.07816 3.10830 1.00551 -1.08634 1.00887 3.12126 -1.04857 -2.11473 -0.00235 2.11101 3.13719 -0.02060 -0.02462 3.10077 3.13843 -0.00406 0.01225 -3.13024 1.05066 -1.04961 -3.14103 3.12548 1.02521 -1.06621 -1.02361 -3.12388 1.06789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003744 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561478e-08 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 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 4 5 8 9 10 15 16 15 11 18 19 12 20 21 13 14 22 23 24 25 26 27 28 29 30 15 31 17 32 33 34 35 36 1.7148 1.7041 1.7723 1.5811 1.499 1.5036 1.418 1.4047 1.4917 1.2626 1.5243 1.106 1.1058 1.5239 1.1042 1.1059 1.5024 1.3691 1.1028 1.1031 1.1057 1.1027 1.1028 1.106 1.1054 1.1 1.1054 1.4725 1.095 1.5255 1.1055 1.1055 1.1034 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 15 2 2 2 11 11 18 3 3 3 12 12 20 4 4 13 8 8 8 22 22 23 9 9 9 25 25 26 10 10 10 28 28 29 10 10 15 6 6 7 6 6 6 17 17 32 16 16 16 34 34 35 1 1 1 1 1 1 2 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 4 5 4 5 5 8 9 10 16 11 18 19 18 19 19 12 20 21 20 21 21 13 14 14 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 7 14 14 17 32 33 32 33 33 34 35 36 35 36 36 101.7597 97.5676 118.8278 104.7067 114.5416 116.8618 118.8303 120.7411 126.8115 115.7823 106.0521 108.7909 108.1922 112.0036 112.0512 109.5774 105.4949 108.2647 108.6255 112.579 112.2095 109.457 108.9223 122.6973 128.3721 110.7052 110.762 109.6716 108.6824 108.5362 108.4202 110.6623 110.8256 109.6281 108.5524 108.5208 108.5907 109.7677 109.9527 110.094 109.9175 107.2845 109.7846 123.8598 120.7152 115.419 121.9455 108.9215 129.133 106.6425 108.4893 108.4753 112.5988 112.5725 107.9228 110.8919 110.8738 109.8527 108.2907 108.4247 108.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 16 16 15 15 15 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 14 14 14 4 4 13 13 10 10 31 31 6 6 6 32 32 32 33 33 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 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 10 14 14 14 14 16 16 16 16 16 16 16 16 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 15 15 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 8 8 8 9 9 9 10 10 10 11 18 19 12 20 21 13 14 7 14 17 32 33 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 15 31 15 31 6 7 6 7 34 35 36 34 35 36 34 35 177.6069 -75.5801 50.8192 45.8666 -55.3031 175.3968 165.7266 -89.9477 37.9534 -171.0421 -50.3973 68.5749 178.5476 -60.7172 58.0591 170.7848 -10.1786 0.1439 -179.9026 179.4613 57.9369 -59.0534 60.9535 -59.6779 -179.3081 -57.5875 -178.2189 62.1509 178.7972 58.1658 -61.4644 59.9872 -60.4943 179.6519 -57.8854 -178.3668 61.7794 178.0978 57.6164 -62.2375 57.7718 178.8084 -60.1106 -121.194 -0.1574 120.9235 179.7481 -1.1865 -1.4144 177.651 179.8091 -0.2418 0.6987 -179.3522 60.1992 -60.1372 -179.9665 179.0769 58.7405 -61.0888 -58.6463 -178.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 247.07716099999988 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620167 0.000000 1.620260 2.539527 0.000000 1.604749 2.514095 2.534002 0.000000 1.502280 2.635905 2.637502 2.628793 0.000000 4.966163 6.537977 4.598006 4.627348 4.959085 0.000000 5.292325 6.729245 5.493523 4.340458 5.357485 2.308579 0.000000 2.611362 1.416953 3.093264 3.855321 3.210666 7.420966 7.900414 0.000000 2.610936 2.968261 1.416934 2.961779 3.924139 5.209338 5.981536 3.554837 0.000000 2.618916 3.845362 3.135574 1.380368 3.251972 3.513611 2.978212 5.119858 3.564158 0.000000 3.917474 2.386719 4.417454 4.863227 4.591041 8.803844 9.115076 1.513733 4.539022 6.215165 0.000000 3.917351 4.348106 2.386762 4.346443 5.016777 5.397803 6.600871 4.638141 1.513794 4.673654 5.594172 0.000000 3.955831 4.902374 4.470139 2.433759 4.641164 4.174966 2.859919 6.272938 4.575105 1.498318 7.172824 5.640797 0.000000 2.965650 4.487866 3.136237 2.383768 3.181865 2.293173 2.409131 5.561035 3.846180 1.341942 6.848477 4.645340 2.489918 0.000000 4.444490 5.967263 4.454062 3.758921 4.515324 1.361225 1.220225 7.032733 5.037981 2.481082 8.327960 5.575986 2.948448 1.482362 0.000000 6.393826 7.964063 5.994030 5.974995 6.330117 1.431511 2.725093 8.849845 6.521193 4.767146 10.233713 6.555017 5.147938 3.631240 2.361763 0.000000 7.112930 8.668655 6.452106 6.959308 7.004258 2.398506 4.213606 9.376783 6.976784 5.890563 10.806004 6.708244 6.450856 4.673169 3.657435 1.513873 0.000000 2.852671 2.062669 2.718204 4.180722 3.544360 7.232711 7.997163 1.094164 3.067818 5.320937 2.151721 3.870575 6.544315 5.603654 7.025960 8.638721 9.014037 0.000000 2.845916 2.054465 3.536283 4.243040 2.889751 7.517749 8.033769 1.094522 4.316488 5.425143 2.151489 5.344656 6.664465 5.715551 7.159948 8.931402 9.431580 1.778047 0.000000 2.859964 2.576037 2.065704 3.323616 4.239505 6.252687 6.875837 2.979486 1.093645 4.225389 3.688557 2.144566 5.151457 4.709110 5.988567 7.585786 8.062949 2.512972 3.919241 0.000000 2.861081 3.341060 2.065402 2.576945 4.240019 4.900099 5.349946 4.243873 1.093636 2.967017 5.134465 2.142738 3.716520 3.461963 4.549931 6.158601 6.788273 3.961131 5.014170 1.776512 0.000000 4.197913 2.649323 4.492859 4.902101 5.156924 8.926567 9.192308 2.157760 4.268125 6.239819 1.095078 5.282448 7.062074 6.980194 8.433329 10.339983 10.928497 2.503349 3.064354 3.273869 4.776629 0.000000 4.195416 2.645569 5.026122 4.957858 4.736998 9.158448 9.226493 2.158436 5.230438 6.330896 1.095003 6.431003 7.175812 7.071702 8.546420 10.585005 11.273142 3.064859 2.502025 4.436523 5.673991 1.759448 0.000000 4.755448 3.342546 5.100256 5.851673 5.268380 9.557415 10.026525 2.161115 5.253658 7.177225 1.093527 6.117328 8.203212 7.706400 9.180558 10.983073 11.451032 2.499362 2.500938 4.394488 5.972854 1.779896 1.779864 0.000000 4.196927 4.499042 2.647812 4.966449 5.121922 5.976976 7.365935 4.453106 2.158137 5.417252 5.410702 1.095069 6.523236 5.286361 6.267958 7.140068 7.138123 3.514190 5.075239 2.497192 3.058103 5.199565 6.348727 5.752653 0.000000 4.196069 4.970778 2.646769 4.504004 5.120722 4.558718 5.980665 5.372307 2.157911 4.513133 6.472533 1.095022 5.471066 4.224024 4.925756 5.617274 5.675572 4.650524 5.952241 3.059232 2.494700 6.245231 7.257728 7.020261 1.759461 0.000000 4.755403 4.982180 3.342774 4.979513 5.975684 6.132019 7.203059 5.285670 2.161442 5.302433 6.021688 1.093573 6.055551 5.420337 6.269622 7.200669 7.356425 4.530381 6.111496 2.489862 2.487754 5.523846 6.868558 6.538173 1.779923 1.779932 0.000000 4.508204 5.463388 5.259723 3.046226 4.916596 4.515345 2.755237 6.837744 5.536138 2.145744 7.725505 6.644733 1.094430 2.936969 3.171036 5.360474 6.767645 7.225057 7.102931 6.080181 4.744954 7.710216 7.600602 8.760752 7.478361 6.448894 7.114894 0.000000 4.685789 5.702706 4.875887 3.260416 5.412305 3.870338 2.562918 7.030693 4.823255 2.163922 7.962572 5.649221 1.094489 2.759605 2.770397 4.648010 5.947277 7.168850 7.475328 5.517740 3.878210 7.775560 8.059352 8.973111 6.611314 5.332874 5.965930 1.790615 0.000000 4.095953 4.691975 4.660447 2.498070 5.007234 5.162160 3.939964 6.094465 4.527420 2.139216 6.791050 5.694464 1.095883 3.362909 3.998742 6.165420 7.420230 6.425033 6.610112 4.903814 3.604134 6.560185 6.743421 7.857462 6.601402 5.710373 5.970810 1.765761 1.753138 0.000000 2.611138 4.223531 2.604411 2.674441 2.576983 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74217 1.22741 0.95278 1.02697 1.03665 0.11530 1.83120 1.82989 1.83457 0.16459 0.16567 0.16374 0.58754 0.56227 0.62021 0.31503 0.29782 0.14248 1.13218 0.85957 0.91947 0.94821 1.01316 1.23218 1.25204 0.23563 0.45475 0.46392 1.13221 0.85952 0.91996 0.95872 1.29673 1.12064 1.07421 0.50043 0.34623 0.28770 1.13212 0.85956 0.91802 0.94496 1.05786 1.23570 1.22505 0.28483 0.44288 0.42975 1.13258 0.85908 0.96015 0.99429 1.19280 1.17852 1.00825 0.45128 0.46077 0.32446 1.13232 0.85930 0.94967 0.88099 1.06581 1.13541 1.25395 0.21555 0.29322 0.44569 1.13246 0.85922 0.97297 0.84411 1.25351 1.11964 1.03309 0.35979 0.28712 0.35913 1.17432 0.81426 0.74765 0.58530 0.81350 0.88201 0.92621 0.02030 0.12035 0.14616 1.17431 0.81422 0.74697 0.58744 0.97189 0.93738 0.71653 0.16289 0.08866 0.03635 1.17449 0.81408 0.78067 0.24314 0.73796 0.87492 0.90057 -0.02199 0.05423 0.00528 1.17419 0.81433 0.72784 0.66895 0.87163 0.93710 0.92673 0.12182 0.22105 0.20343 1.17419 0.81433 0.72729 0.67238 0.93708 0.86724 0.93152 0.22734 0.11861 0.20372 1.17414 0.81430 0.72641 0.71757 0.94911 0.91313 0.89667 0.18772 0.19778 0.18940 1.17422 0.81406 0.74604 0.53793 0.89024 0.89504 0.89487 0.10082 0.19463 0.20816 1.17450 0.81390 0.80230 0.21548 0.92510 0.81347 0.75796 0.08342 0.06080 0.15774 1.17432 0.81426 0.74917 0.57143 0.69841 0.94483 0.98020 0.02914 0.08221 0.18443 1.17418 0.81434 0.72692 0.67179 0.92929 0.87485 0.93365 0.20603 0.12811 0.22247 0.52211 0.26126 0.51834 0.23727 0.52169 0.25247 0.52101 0.24853 0.51239 0.26314 0.51122 0.24930 0.51128 0.27304 0.51208 0.25926 0.51126 0.24949 0.51164 0.27520 0.50613 0.22529 0.50822 0.24535 0.50992 0.25392 0.51133 0.16133 0.51754 0.25490 0.51837 0.26191 0.51279 0.26063 0.51229 0.25486 0.51196 0.27395 -1.4516 -3.5765 -3.3866 5.1349 -89.0185 -110.7312 -111.7428 -1.3258 2.3892 0.1275 14.8123 -6.9004 -7.9120 -1.3258 2.3892 0.1275 18.0481 9.7494 -27.9765 4.9107 -58.6964 28.7354 22.9368 -1.4100 -10.2454 -2.1195 -5261.4516 -1344.1802 -737.3984 -98.5274 -17.9953 22.0303 0.8019 33.6715 -13.4050 -1269.4119 -1088.7176 -335.5911 6.7790 10.5076 30.0643 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 0 0 0 247.07716099999988 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.714756 0.000000 1.704124 2.652461 0.000000 1.772268 2.623313 2.752897 0.000000 1.581113 2.838115 2.764458 2.858864 0.000000 5.247890 6.834419 5.815464 4.776820 4.680151 0.000000 5.637599 6.984734 6.200199 4.451698 5.667515 2.333240 0.000000 2.768845 1.499025 4.079437 3.285765 3.403640 7.290763 7.389968 0.000000 2.790011 3.071084 1.503558 3.260087 4.151764 6.876962 6.841190 4.533003 0.000000 2.857175 4.003562 3.651400 1.418041 3.447358 3.649577 3.036186 4.529176 4.232666 0.000000 4.037093 2.415413 5.016785 4.601971 4.748086 8.804430 8.835597 1.524305 5.168047 5.916213 0.000000 4.042355 4.476773 2.409847 4.602610 5.156014 7.499596 7.591858 5.967232 1.523943 5.350818 6.518269 0.000000 4.101029 4.901947 4.739536 2.376959 4.894714 4.490567 3.024576 5.303912 4.919756 1.502432 6.539460 6.017386 0.000000 3.238511 4.707642 3.990296 2.445943 3.219165 2.341497 2.471624 5.230317 4.905529 1.369059 6.708609 5.824055 2.585605 0.000000 4.702975 6.174338 5.318932 3.817359 4.533927 1.404666 1.262593 6.628388 6.171548 2.507747 8.116403 6.933195 3.122578 1.472456 0.000000 6.734820 8.314121 7.236797 6.170976 6.147082 1.491686 2.735075 8.731858 8.242369 4.938950 10.250381 8.768003 5.512847 3.727183 2.453762 0.000000 7.397871 9.017054 7.859932 7.153167 6.540657 2.419870 4.227756 9.433823 9.013001 6.068897 10.945832 9.435443 6.847784 4.745192 3.725949 1.525514 0.000000 2.922628 2.130384 4.385361 3.697216 2.998045 7.037184 7.433743 1.106044 5.138364 4.775644 2.193210 6.494918 5.738871 5.208760 6.561747 8.462258 9.019194 0.000000 3.056546 2.122511 4.467821 2.939119 3.774766 7.003895 6.815090 1.105847 4.829789 4.040927 2.193651 6.335415 4.588957 4.886576 6.197069 8.387727 9.223475 1.807183 0.000000 3.023989 2.663702 2.126146 3.638249 4.432178 7.692897 7.641155 4.063154 1.104166 4.832195 4.407798 2.198577 5.469676 5.614085 6.963769 9.103218 9.864997 4.775801 4.478413 0.000000 3.010072 3.357345 2.132096 2.825937 4.473598 6.589848 6.203240 4.675142 1.105902 3.652523 5.401322 2.195339 4.065593 4.522249 5.702752 7.900246 8.830055 5.376311 4.715237 1.804355 0.000000 4.250479 2.668185 5.021874 5.172683 4.829613 9.210773 9.457997 2.174458 5.224694 6.522524 1.102776 6.422698 7.292844 7.197104 8.640424 10.682401 11.263511 2.530623 3.107207 4.395033 5.670107 0.000000 4.340652 2.658385 5.088596 4.664542 5.341989 9.186442 8.984914 2.175433 4.917469 6.009857 1.103119 6.255482 6.435034 6.969697 8.369905 10.625114 11.427581 3.107696 2.535847 4.064783 5.047298 1.792296 0.000000 4.899117 3.391100 6.032654 5.323307 5.433686 9.338363 9.338353 2.163508 6.235850 6.539032 1.105689 7.610679 7.086239 7.310854 8.658008 10.744869 11.433890 2.545266 2.541431 5.497548 6.402926 1.792742 1.791713 0.000000 4.294460 4.651188 2.650722 5.214750 5.202810 7.949831 8.313838 6.135564 2.173548 6.042349 6.590727 1.102710 6.871647 6.384348 7.536330 9.242095 9.758983 6.553389 6.674588 2.539118 3.107788 6.311994 6.429220 7.692051 0.000000 4.285178 5.076615 2.657505 4.688119 5.238884 6.898197 7.026413 6.552709 2.175652 5.155155 7.286181 1.102769 5.824394 5.457508 6.399668 8.071033 8.721867 6.999078 6.833127 3.110962 2.535338 7.249960 7.084827 8.356630 1.790498 0.000000 4.916219 5.116696 3.388245 5.274775 6.151771 8.386124 8.255888 6.562798 2.162877 6.033081 6.947877 1.106015 6.481843 6.648482 7.717901 9.616725 10.361560 7.213218 6.878754 2.549496 2.547960 6.878430 6.521899 8.035270 1.792779 1.793614 0.000000 4.365402 4.833288 5.247744 2.617401 5.183084 5.220560 3.767109 4.949116 5.375914 2.145385 6.097867 6.625126 1.105425 3.289807 3.888021 6.236378 7.556764 5.436815 4.070783 5.729785 4.537363 6.965732 5.971228 6.510597 7.450990 6.584079 7.041533 0.000000 4.967494 5.918830 5.564504 3.332664 5.551994 4.098161 2.198935 6.285376 5.820528 2.143674 7.569562 6.788779 1.100032 2.727963 2.696415 4.876566 6.311614 6.623808 5.551228 6.461895 4.966332 8.323962 7.506435 8.072111 7.654248 6.451231 7.263681 1.805696 0.000000 4.293301 4.978648 4.576285 2.640921 5.341366 5.214881 3.733661 5.583572 4.436917 2.149523 6.677217 5.429544 1.105421 3.292302 3.873687 6.222952 7.554197 6.170467 4.942735 5.014851 3.447616 7.392880 6.411552 7.322410 6.380800 5.248145 5.745435 1.780463 1.804222 0.000000 2.839627 4.438454 3.634815 2.706227 2.383235 2.421959 3.373172 4.998967 4.816389 2.145880 6.486887 5.679160 3.560196 1.095012 2.179757 3.913420 4.605413 4.802288 4.867975 5.488376 4.681697 6.833929 6.879994 7.112823 6.061492 5.349093 6.618751 4.171104 3.813949 4.191219 0.000000 7.162544 8.637037 7.846456 6.423366 6.603267 2.119681 2.666999 8.893796 8.813261 5.134364 10.411433 9.469642 5.519200 4.049308 2.703584 1.105459 2.201208 8.623669 8.437607 9.616944 8.390666 10.930960 10.787949 10.811837 9.994970 8.831940 10.287790 6.099837 4.780596 6.335252 4.381307 0.000000 7.098983 8.700302 7.391522 6.429401 6.700782 2.119556 2.680231 9.245306 8.257366 5.143703 10.743026 8.655523 5.542957 4.054828 2.711533 1.105533 2.200940 9.083331 8.882031 9.190823 7.846901 11.184335 11.023373 11.302802 9.198165 7.868234 9.431909 6.377374 4.817705 6.102155 4.387732 1.787854 0.000000 7.213424 8.886736 7.471187 7.156211 6.349289 2.673111 4.657124 9.448130 8.639345 6.176819 10.932263 8.910062 7.075010 4.837551 4.007044 2.178334 1.103381 9.043082 9.346108 9.527969 8.550237 11.159499 11.404838 11.502362 9.161316 8.150390 9.853690 7.872514 6.636906 7.670677 4.555265 3.114705 2.549695 0.000000 7.274770 8.823560 7.920541 7.149789 6.244834 2.672313 4.649271 9.103103 9.171267 6.168198 10.605243 9.702131 7.055824 4.831980 4.001027 2.178089 1.103360 8.579786 8.923551 9.938701 9.051103 10.904156 11.176213 11.018904 9.960266 9.083620 10.675175 7.648739 6.609615 7.856892 4.547857 2.550341 3.114356 1.788576 0.000000 8.483845 10.100385 8.919829 8.167837 7.644195 3.393520 4.866558 10.498607 10.035283 7.021551 12.015211 10.413747 7.675822 5.734769 4.587825 2.166705 1.105449 10.085243 10.250676 10.911169 9.814942 12.352754 12.488419 12.482588 10.756822 9.653982 11.313838 8.380295 7.034652 8.373742 5.676381 2.550618 2.550901 1.791781 1.791822 0.000000 0.5725796 0.1779019 0.1686864 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8888 LenP2D= 26970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1183.22738836857 -1183.02543616202 0.201952206550 -1183.55232712102 -0.526890959001 -1183.75702919844 -0.204702077420 -1183.85944479259 -0.102415594144 -1183.86710442785 -0.007659635266 -1183.86833792958 -0.001233501733 -1183.86870061514 -0.000362685557 -1183.86872424406 -0.000023628916 -1183.86872715434 -0.000002910288 -1183.86871359070 0.000013563640 -1183.86871291832 0.000000672383 -1183.86871396504 -0.000001046716 -1183.86871402396 -0.000000058927 -1183.86871404765 -0.000000023690 -1183.86871404858 -0.000000000923 -1183.86871404862 -0.000000000040 -1183.86871404864 -0.000000000027 -1183.86871405 18 1.180763535171e+03 -5.755775671420e+03 1.905289777598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71116791e-01 -1.40708704e+00 -1.33240289e+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 30 31 32 33 34 35 36 15 8 8 8 8 8 8 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 1 1 1 -0.015667578 -0.007235209 0.019916209 -0.022214876 0.033368020 -0.038158765 0.018708651 -0.044142346 0.015959424 0.007210746 0.045408342 -0.052024806 0.017877694 0.009053708 0.077608785 -0.006698787 -0.018689252 0.008045416 0.038842215 0.036785787 -0.015747953 -0.027676267 -0.014764430 0.017264136 -0.002831960 -0.019088308 -0.034626621 0.024387277 0.015360934 -0.012766821 0.000117810 0.005478786 -0.005774379 0.003414698 -0.004372816 0.006239163 -0.017591771 0.004231702 -0.009261674 0.014517115 -0.013752973 0.011806346 -0.059234969 -0.013862468 0.007917988 0.029547911 -0.007696988 0.001793071 -0.007285374 -0.005114058 0.002176517 0.001956572 -0.010213766 0.000212162 0.000584153 -0.000738801 0.009021404 -0.008890510 0.003317389 -0.003061858 0.002901140 0.006806745 -0.006359280 -0.000980106 -0.002376844 -0.005948370 -0.001382816 0.005139153 0.002551884 -0.003990965 -0.004188693 0.003640363 -0.004087835 -0.003933193 0.002621007 0.006012145 -0.000146821 -0.000240906 -0.001609445 -0.001018816 -0.006663927 0.005235373 0.003072185 0.001505054 0.006561912 -0.000499122 0.002813574 -0.006733562 0.001790399 -0.001767037 -0.002362925 -0.005133002 0.004531900 0.003318884 0.007360060 0.001026356 0.002956634 0.005367774 -0.005577834 -0.001053966 -0.004633687 -0.004605143 -0.000398247 -0.000908369 0.006314089 0.006541029 -0.000031024 -0.000379473 0.077608785 0.017194263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.92693028666 -1183.92695098720 -0.000020700544 -1183.92692678017 0.000024207031 -1183.92691821100 0.000008569164 -1183.92692770693 -0.000009495928 -1183.92692792891 -0.000000221982 -1183.92692799169 -0.000000062777 -1183.92692800582 -0.000000014127 -1183.92692800625 -0.000000000431 -1183.92692800627 -0.000000000024 -1183.92692800631 -0.000000000039 -1183.92692801 11 1.178867391652e+03 -5.608442370935e+03 1.833424434480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74229 1.22725 0.95493 1.02565 1.05320 0.22687 1.82893 1.82738 1.83123 0.16539 0.16616 0.16436 0.55019 0.52628 0.58163 0.25523 0.29148 0.17104 1.13245 0.85935 0.93831 0.96777 1.03706 1.16754 1.19060 0.38020 0.41634 0.44078 1.13247 0.85930 0.94223 0.96499 1.25173 1.13029 1.00898 0.48188 0.43918 0.28997 1.13241 0.85934 0.93776 0.95340 1.06062 1.12209 1.22723 0.31496 0.43560 0.49869 1.13275 0.85899 0.97003 1.01338 1.14836 1.16997 0.98804 0.46573 0.47053 0.36874 1.13243 0.85924 0.95275 0.90649 1.01517 1.19959 1.19206 0.21434 0.40506 0.39616 1.13252 0.85919 0.97304 0.85846 1.24604 1.05699 1.07730 0.40118 0.31608 0.35637 1.17447 0.81424 0.75110 0.60947 0.90523 0.81691 0.84130 0.07576 0.10873 0.12113 1.17448 0.81421 0.75243 0.61161 0.91456 0.94342 0.70390 0.15109 0.11315 0.03741 1.17464 0.81402 0.78637 0.30457 0.75137 0.85687 0.84954 -0.03302 0.00723 0.05661 1.17422 0.81437 0.72751 0.67688 0.85187 0.93407 0.93299 0.10154 0.22121 0.21993 1.17422 0.81437 0.72726 0.67941 0.93633 0.87931 0.90419 0.22478 0.14013 0.17699 1.17416 0.81430 0.72487 0.72520 0.97610 0.87980 0.89308 0.24256 0.16250 0.17462 1.17425 0.81410 0.74203 0.56623 0.87513 0.90205 0.88484 0.08755 0.20659 0.20209 1.17462 0.81393 0.80275 0.24709 0.90112 0.78124 0.76353 0.05949 0.10381 0.11864 1.17444 0.81423 0.75048 0.59629 0.66841 0.95175 0.95519 0.03554 0.13614 0.14059 1.17422 0.81436 0.72615 0.68182 0.91616 0.90161 0.90204 0.19587 0.17885 0.18153 0.51293 0.25193 0.51399 0.25581 0.51311 0.24603 0.51426 0.26132 0.50803 0.25530 0.50834 0.26010 0.50609 0.27929 0.50778 0.25403 0.50797 0.25517 0.50611 0.28370 0.50417 0.25699 0.49796 0.20233 0.50497 0.26086 0.50000 0.19391 0.51293 0.26131 0.51304 0.26184 0.50868 0.26019 0.50864 0.25977 0.50761 0.28524 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 32 33 34 35 36 P O O O O O O 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 H H H 1.410543 -0.530402 -0.501033 -0.542090 -0.586515 -0.273294 -0.277152 -0.218349 -0.216250 0.431798 -0.654599 -0.656974 -0.767183 -0.454872 0.233772 -0.223051 -0.672612 0.235133 0.230200 0.240856 0.224425 0.236671 0.231563 0.214620 0.238186 0.236859 0.210195 0.238840 0.299712 0.234167 0.306084 0.225755 0.225127 0.231122 0.231591 0.207157 0.00000 -1.18487396e+00 4.83861932e-01 -7.37019032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0116 1.2299 -1.8733 3.7539 -89.5026 -112.7280 -103.7124 -7.8382 6.7689 9.9403 12.4784 -10.7470 -1.7314 -7.8382 6.7689 9.9403 45.9718 137.7765 1.1883 -4.6506 23.7333 55.9990 -9.9155 37.8992 -6.5520 -14.0162 -5646.4489 -1420.3119 -1339.6013 -392.6616 -224.3802 -246.4285 -126.4425 -279.5374 -104.8085 -1306.6777 -1202.5132 -443.4553 22.3796 -73.1625 -56.1841 0 -1183.926928 5.909E-9 7.775E-6 9.2773746,-7.9901212,-1.2872534,-5.8275117,5.0325105,7.3903979 C01 [X(C10H19O6P1)] -1.184874 0.4838619 -0.737019 @ -0.000015134 -0.000022375 0.000023967 0.000015595 0.000001912 0.000011451 -0.000011050 0.000002764 0.000005224 0.000020615 0.000026355 -0.000006143 -0.000005925 0.000007796 -0.000017723 0.000003562 0.000011267 -0.000001506 0.000006321 0.000003724 -0.000007595 -0.000014604 0.000005905 -0.000013114 0.000005417 -0.000005739 0.000007659 -0.000006394 -0.000010784 -0.000001076 0.000009134 0.000007975 -0.000002045 0.000001668 -0.000003217 -0.000001690 0.000007997 -0.000010279 -0.000018193 -0.000008534 0.000011904 0.000002885 -0.000000704 -0.000016997 0.000007071 -0.000010594 -0.000006926 -0.000002721 0.000001754 0.000000182 0.000002422 0.000001296 0.000005692 0.000000907 0.000005999 0.000004021 -0.000003325 -0.000004105 0.000001094 -0.000001165 0.000001048 -0.000005461 0.000001626 -0.000003991 0.000005783 -0.000001069 -0.000001559 0.000003327 -0.000002864 0.000002138 0.000007324 -0.000002199 -0.000002319 -0.000002373 0.000011169 -0.000002457 -0.000004484 0.000004653 -0.000004387 -0.000008641 0.000006965 0.000002897 0.000002174 -0.000003049 0.000003231 -0.000000156 -0.000001781 -0.000000199 -0.000004171 -0.000000587 0.000002583 -0.000005440 -0.000004101 0.000001916 -0.000001116 -0.000000044 0.000002275 -0.000002000 -0.000000339 -0.000002342 -0.000000782 0.000003344 -0.000000511 0.000002414 0.000001891 -0.000000639 -0.000000670 0.000001096 247.07716099999988 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000021883 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.07716099999988 0 1 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10369.inp" -scrdir="/scratch/" chk=000021883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000021883 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 31 16 16 16 16 16 16 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 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 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 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| 0.000219 0.000048 0.084879 0.028799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509414e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1412.2235532747 216 496 216 71 71 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 36 36 36 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 0 0 0 0 0 247.07716099999988 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.714757 0.000000 1.704125 2.652462 0.000000 1.772268 2.623312 2.752897 0.000000 1.581113 2.838116 2.764459 2.858864 0.000000 5.247890 6.834420 5.815465 4.776820 4.680151 0.000000 5.637599 6.984734 6.200198 4.451697 5.667514 2.333240 0.000000 2.768845 1.499025 4.079438 3.285764 3.403640 7.290763 7.389968 0.000000 2.790011 3.071084 1.503558 3.260087 4.151764 6.876963 6.841190 4.533003 0.000000 2.857175 4.003562 3.651400 1.418042 3.447358 3.649578 3.036186 4.529176 4.232667 0.000000 4.037093 2.415413 5.016786 4.601971 4.748087 8.804431 8.835597 1.524305 5.168048 5.916214 0.000000 4.042355 4.476773 2.409847 4.602611 5.156015 7.499596 7.591859 5.967232 1.523943 5.350818 6.518269 0.000000 4.101029 4.901946 4.739536 2.376959 4.894714 4.490567 3.024576 5.303912 4.919756 1.502432 6.539460 6.017387 0.000000 3.238511 4.707642 3.990296 2.445943 3.219165 2.341497 2.471624 5.230318 4.905529 1.369059 6.708609 5.824055 2.585605 0.000000 4.702975 6.174338 5.318933 3.817359 4.533927 1.404666 1.262593 6.628388 6.171549 2.507747 8.116403 6.933195 3.122578 1.472456 0.000000 6.734820 8.314121 7.236797 6.170977 6.147082 1.491685 2.735075 8.731858 8.242370 4.938950 10.250381 8.768004 5.512848 3.727183 2.453762 0.000000 7.397871 9.017055 7.859932 7.153167 6.540657 2.419870 4.227756 9.433823 9.013001 6.068897 10.945832 9.435443 6.847784 4.745192 3.725949 1.525515 0.000000 2.922628 2.130384 4.385361 3.697215 2.998046 7.037184 7.433742 1.106043 5.138364 4.775644 2.193210 6.494918 5.738870 5.208760 6.561747 8.462258 9.019194 0.000000 3.056546 2.122511 4.467821 2.939118 3.774767 7.003896 6.815090 1.105847 4.829790 4.040927 2.193651 6.335415 4.588956 4.886577 6.197069 8.387728 9.223476 1.807183 0.000000 3.023989 2.663702 2.126146 3.638249 4.432179 7.692897 7.641155 4.063154 1.104167 4.832195 4.407798 2.198577 5.469677 5.614085 6.963770 9.103218 9.864998 4.775801 4.478414 0.000000 3.010072 3.357345 2.132096 2.825937 4.473598 6.589848 6.203239 4.675142 1.105903 3.652522 5.401322 2.195340 4.065592 4.522248 5.702752 7.900245 8.830055 5.376311 4.715237 1.804356 0.000000 4.250478 2.668185 5.021875 5.172683 4.829613 9.210774 9.457996 2.174458 5.224693 6.522524 1.102776 6.422698 7.292844 7.197103 8.640424 10.682401 11.263511 2.530624 3.107206 4.395033 5.670107 0.000000 4.340651 2.658385 5.088596 4.664542 5.341989 9.186442 8.984913 2.175433 4.917468 6.009856 1.103119 6.255482 6.435033 6.969697 8.369905 10.625114 11.427581 3.107696 2.535846 4.064783 5.047297 1.792296 0.000000 4.899117 3.391100 6.032655 5.323307 5.433686 9.338364 9.338353 2.163507 6.235850 6.539032 1.105689 7.610679 7.086238 7.310854 8.658007 10.744869 11.433890 2.545267 2.541430 5.497548 6.402926 1.792742 1.791713 0.000000 4.294459 4.651189 2.650721 5.214750 5.202810 7.949831 8.313837 6.135564 2.173548 6.042349 6.590728 1.102710 6.871647 6.384348 7.536330 9.242096 9.758983 6.553389 6.674588 2.539118 3.107789 6.311994 6.429220 7.692051 0.000000 4.285178 5.076615 2.657504 4.688119 5.238884 6.898197 7.026413 6.552709 2.175651 5.155154 7.286182 1.102769 5.824394 5.457507 6.399668 8.071033 8.721866 6.999078 6.833126 3.110962 2.535338 7.249959 7.084826 8.356630 1.790498 0.000000 4.916219 5.116696 3.388245 5.274775 6.151772 8.386125 8.255888 6.562798 2.162877 6.033081 6.947877 1.106015 6.481843 6.648482 7.717902 9.616725 10.361561 7.213218 6.878754 2.549496 2.547961 6.878430 6.521899 8.035270 1.792780 1.793614 0.000000 4.365403 4.833288 5.247744 2.617401 5.183085 5.220560 3.767109 4.949116 5.375914 2.145385 6.097867 6.625127 1.105425 3.289807 3.888021 6.236379 7.556765 5.436814 4.070783 5.729786 4.537362 6.965732 5.971227 6.510596 7.450990 6.584079 7.041533 0.000000 4.967494 5.918830 5.564504 3.332664 5.551993 4.098161 2.198935 6.285376 5.820528 2.143674 7.569563 6.788779 1.100032 2.727963 2.696415 4.876565 6.311614 6.623808 5.551228 6.461896 4.966331 8.323962 7.506434 8.072111 7.654249 6.451231 7.263681 1.805697 0.000000 4.293302 4.978648 4.576285 2.640921 5.341367 5.214882 3.733661 5.583572 4.436917 2.149523 6.677217 5.429544 1.105422 3.292303 3.873687 6.222952 7.554197 6.170467 4.942736 5.014851 3.447616 7.392880 6.411552 7.322410 6.380800 5.248145 5.745435 1.780463 1.804223 0.000000 2.839627 4.438455 3.634816 2.706228 2.383235 2.421959 3.373172 4.998967 4.816389 2.145881 6.486887 5.679161 3.560196 1.095012 2.179757 3.913420 4.605413 4.802288 4.867976 5.488377 4.681697 6.833929 6.879994 7.112823 6.061492 5.349093 6.618751 4.171104 3.813949 4.191219 0.000000 7.162544 8.637037 7.846456 6.423367 6.603267 2.119681 2.666999 8.893796 8.813262 5.134364 10.411434 9.469642 5.519200 4.049309 2.703584 1.105458 2.201207 8.623669 8.437607 9.616944 8.390666 10.930960 10.787949 10.811837 9.994970 8.831940 10.287790 6.099837 4.780596 6.335252 4.381306 0.000000 7.098983 8.700302 7.391522 6.429401 6.700782 2.119555 2.680232 9.245306 8.257366 5.143703 10.743026 8.655524 5.542957 4.054827 2.711533 1.105533 2.200940 9.083330 8.882031 9.190823 7.846901 11.184335 11.023372 11.302801 9.198165 7.868234 9.431909 6.377374 4.817704 6.102155 4.387731 1.787853 0.000000 7.213423 8.886736 7.471187 7.156211 6.349289 2.673110 4.657124 9.448130 8.639345 6.176819 10.932263 8.910062 7.075009 4.837550 4.007044 2.178334 1.103381 9.043082 9.346108 9.527969 8.550236 11.159499 11.404837 11.502362 9.161315 8.150389 9.853690 7.872514 6.636905 7.670677 4.555264 3.114705 2.549694 0.000000 7.274770 8.823561 7.920541 7.149789 6.244833 2.672313 4.649271 9.103103 9.171268 6.168198 10.605243 9.702132 7.055824 4.831980 4.001027 2.178090 1.103359 8.579786 8.923551 9.938702 9.051103 10.904156 11.176213 11.018904 9.960265 9.083620 10.675175 7.648740 6.609615 7.856892 4.547857 2.550342 3.114356 1.788575 0.000000 8.483845 10.100386 8.919829 8.167838 7.644195 3.393520 4.866558 10.498607 10.035283 7.021551 12.015211 10.413748 7.675822 5.734769 4.587825 2.166705 1.105449 10.085243 10.250676 10.911170 9.814942 12.352754 12.488419 12.482588 10.756822 9.653983 11.313839 8.380295 7.034652 8.373742 5.676381 2.550617 2.550901 1.791782 1.791823 0.000000 C10H19O6P 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 0 0 0 0 0 247.07716099999988 AuxInfo=1/0/N:17,11,12,13,16,8,9,14,10,15,7,5,6,2,3,4,1/E:(2,3)(6,7)(14,15)/CRV:8.3,9.3,10.3,11.1,12.1,17.4/rA:36P4OOOO1OO1CCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3;s4;s8;s9;s10;s10;s6s7s14;s6;s16;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5725795 0.1779019 0.1686864 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= 10440 NPrTT= 51773 LenC2= 8888 LenP2D= 26970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1183.28406566366 -1182.73172155110 0.552344112562 -1183.36610546322 -0.634383912115 -1183.66799554075 -0.301890077538 -1183.89030315560 -0.222307614840 -1183.91237785503 -0.022074699436 -1183.92492303979 -0.012545184759 -1183.92655292362 -0.001629883826 -1183.92682306312 -0.000270139506 -1183.92683354827 -0.000010485151 -1183.92689322366 -0.000059675386 -1183.92689088252 0.000002341138 -1183.92689381833 -0.000002935808 -1183.92689377695 0.000000041376 -1183.92689386467 -0.000000087714 -1183.92689387275 -0.000000008084 -1183.92689387351 -0.000000000758 -1183.92689387353 -0.000000000018 -1183.92689387355 -0.000000000023 -1183.92689387 19 1.178867378047e+03 -5.608441782031e+03 1.833423956836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754451. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.07D+02 9.18D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.40D+02 2.30D+00. 108 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.56D-01 7.49D-02. 108 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.87D-04 1.34D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.90D-08 1.97D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D-12 1.47D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.95D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.754 2.295 137.362 -11.750 1.646 145.365 323.307 -1.397 206.018 -36.438 6.256 284.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2013.900S 2017-04-26T01:41:38.000+02:00 -76.53265 -18.81967 -18.80821 -18.80791 -18.79257 -18.76455 -18.74695 -10.02079 -9.99570 -9.97117 -9.96865 -9.94723 -9.90879 -9.90400 -9.90066 -9.89775 -9.88786 -6.50127 -4.71781 -4.71739 -4.71713 -1.00177 -0.99236 -0.95930 -0.94393 -0.91457 -0.89849 -0.73596 -0.71118 -0.69955 -0.69633 -0.65584 -0.60628 -0.58278 -0.57502 -0.56311 -0.52139 -0.50181 -0.48074 -0.45699 -0.44715 -0.43790 -0.43345 -0.42579 -0.41024 -0.39822 -0.39435 -0.38122 -0.37704 -0.37030 -0.36335 -0.36080 -0.35402 -0.35165 -0.34499 -0.34066 -0.33908 -0.33812 -0.33059 -0.32355 -0.31329 -0.31143 -0.30106 -0.29178 -0.27632 -0.26292 -0.26201 -0.25256 -0.24438 -0.22184 -0.21713 -0.07837 -0.07187 0.00034 0.00178 0.03386 0.04941 0.06615 0.06964 0.08029 0.09033 0.09552 0.10216 0.10399 0.11222 0.11360 0.11511 0.13013 0.14897 0.15488 0.15816 0.16142 0.16456 0.16841 0.17069 0.17409 0.17884 0.17969 0.18151 0.18282 0.18414 0.19004 0.19107 0.19605 0.21212 0.23669 0.23833 0.25049 0.25929 0.26007 0.26487 0.26589 0.27221 0.27547 0.27704 0.28015 0.28492 0.28734 0.28865 0.30006 0.30498 0.31234 0.32394 0.33412 0.34198 0.35685 0.36829 0.39536 0.40612 0.41396 0.42519 0.44333 0.44627 0.45109 0.46142 0.47788 0.50749 0.51108 0.53128 0.55098 0.56443 0.61069 0.63216 0.64965 0.66443 0.69354 0.71657 0.72994 0.74363 0.77204 0.79165 0.79593 0.82012 0.82535 0.83709 0.84692 0.85015 0.86126 0.87466 0.88953 0.90123 0.91179 0.93825 0.95272 0.96125 0.96283 1.00035 1.00868 1.02620 1.04358 1.04529 1.05780 1.06487 1.06698 1.07258 1.07337 1.07522 1.08725 1.09202 1.09524 1.13525 1.15596 1.19053 1.22733 1.24354 1.25036 1.26605 1.27716 1.37587 1.50913 1.53955 1.62425 1.66938 1.76058 1.79592 4.64405 4.67921 4.72160 6.24387 22.30830 22.46706 22.48411 22.50044 22.51233 22.60435 22.60982 22.62523 22.62822 22.70455 41.42598 41.45665 41.48699 41.52200 41.55686 41.56730 166.60401 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 32 33 34 35 36 P O O O O O O 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 H H H 1.411404 -0.530585 -0.501305 -0.542243 -0.586518 -0.273333 -0.277138 -0.218299 -0.216290 0.431575 -0.654556 -0.656947 -0.767321 -0.454847 0.233732 -0.222953 -0.672618 0.235123 0.230189 0.240862 0.224392 0.236658 0.231550 0.214609 0.238193 0.236862 0.210196 0.238858 0.299725 0.234188 0.306135 0.225739 0.225103 0.231115 0.231587 0.207157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O O C C C C C C C C C C 1.411404 -0.530585 -0.501305 -0.542243 -0.586518 -0.273333 -0.277138 0.247013 0.248964 0.431575 0.028261 0.028305 0.005451 -0.148712 0.233732 0.227889 -0.002759 0.00000 -1.21933223e+00 1.34595557e-02 8.33374010e-01 2.14753762e+02 2.29465083e+00 1.37362280e+02 -1.17498158e+01 1.64579182e+00 1.45364783e+02 -5.1323 -0.0022 -0.0021 -0.0020 2.8113 4.4321 6.9413 24.2828 28.8638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7180 24.1744 28.8279 38.6435 44.5384 53.8442 58.4175 67.0489 75.4680 87.4128 119.1458 140.9445 141.7637 149.8600 200.6322 204.5995 233.8817 237.0619 246.3754 254.3739 270.1792 279.9509 286.1834 291.0592 332.2615 376.0809 387.5561 433.5475 455.9264 485.9398 504.6143 605.9196 666.1654 695.6502 709.1244 731.3756 798.7572 809.7950 811.4948 826.0122 860.3431 874.7524 882.6677 895.9488 968.4416 1010.3997 1013.6021 1021.7392 1037.4113 1052.5256 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