Gaussian 09 GINC-KIMIK2072 CBGUSER 000264915 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10978.inp" -scrdir="/scratch/" chk=000264915.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264915 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 16 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 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 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 24 24 24 14 15 19 24 7 7 8 14 15 23 9 10 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 16 17 17 18 36 19 20 21 22 37 23 38 23 39 40 41 42 1.1997 1.2011 1.3687 1.4526 1.219 1.2197 1.4965 1.4362 1.4382 1.4914 1.5407 1.5407 1.1247 1.534 1.1101 1.1049 1.534 1.1049 1.1101 1.5352 1.1066 1.1072 1.5352 1.1072 1.1066 1.1057 1.1078 1.5345 1.5145 1.3413 1.4581 1.0792 1.4242 1.3974 1.3996 1.4007 1.0931 1.3995 1.093 1.3961 1.0947 1.0944 1.0993 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 8 8 14 4 4 5 6 6 6 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 1 1 6 2 2 6 14 14 17 15 15 16 16 16 19 3 3 18 18 18 22 19 19 23 20 20 23 7 7 21 3 3 3 40 40 41 3 6 6 6 7 7 7 8 8 8 8 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118.0789 122.1056 119.8156 118.8873 120.7469 120.3653 118.4886 119.2152 122.2961 110.3591 101.2984 110.285 110.8907 112.3779 111.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 24 24 19 19 19 14 14 14 15 15 15 8 8 15 15 8 8 14 14 4 4 5 5 6 6 6 10 10 10 25 25 25 6 6 6 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 6 6 2 2 6 6 14 14 18 18 14 14 17 17 16 16 20 20 16 16 19 19 3 3 18 18 18 18 37 37 19 19 38 38 20 20 39 39 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 8 8 8 8 8 8 14 14 14 14 15 15 15 15 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 21 40 41 42 9 10 25 9 10 25 1 16 1 16 2 17 2 17 21 22 21 22 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 18 17 18 16 36 16 36 15 36 15 36 19 20 19 20 3 21 3 21 22 37 22 37 23 38 23 38 23 39 23 39 7 22 7 22 7 21 7 21 174.0285 -7.4832 -59.8334 -177.3498 64.9231 118.3393 -119.1393 -0.413 -61.2155 61.306 -179.9678 1.4837 -179.5817 -178.9043 0.0303 -0.3016 179.8114 -179.9039 0.209 -179.9027 -0.0176 -0.0156 179.8695 179.6665 58.5751 -58.3129 57.9647 -63.1268 179.9853 -63.6024 175.3061 58.4182 -179.6688 58.3535 -58.5817 -57.9582 -179.9359 63.1289 63.6178 -58.3599 -175.2951 -56.2641 -178.0248 65.8181 64.8276 -56.9331 -173.0902 -178.3503 59.8891 -56.2681 56.2627 -65.835 178.0306 178.3354 56.2377 -59.8967 -64.835 173.0673 56.9329 55.3896 177.5601 -66.1397 176.9798 -60.8496 55.4506 -66.7444 55.4261 171.7263 -55.3933 -177.5659 66.1365 66.7482 -55.4243 -171.7219 -176.9851 60.8424 -55.4552 178.5632 -1.3017 -0.295 179.8402 179.712 0.4188 -0.4063 -179.6995 0.433 179.6401 -179.7178 -0.5107 -72.1541 107.0407 108.0117 -72.7934 -2.9241 178.5157 177.8673 -0.6929 -178.6953 0.8305 0.511 -179.9632 -178.0075 2.0509 0.3791 -179.5626 -0.0292 179.7214 -179.556 0.1946 -179.9974 0.1212 -0.0544 -179.9358 179.8212 -0.2982 0.0696 179.9502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13239 LenP2D= 41576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.27D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00393 0.00460 0.00477 0.00488 0.00534 0.00592 0.00748 0.00942 0.01021 0.01154 0.01544 0.01635 0.01667 0.01775 0.01854 0.01865 0.01935 0.01987 0.02086 0.02096 0.02102 0.02109 0.02120 0.03156 0.03691 0.03908 0.03938 0.04213 0.04323 0.04600 0.04767 0.04785 0.04815 0.05416 0.05509 0.05515 0.05948 0.06573 0.07864 0.07905 0.08036 0.08096 0.08119 0.08235 0.08617 0.09728 0.09988 0.10641 0.11996 0.12023 0.14253 0.15698 0.15922 0.15933 0.15981 0.15997 0.16002 0.16047 0.16468 0.17614 0.21201 0.22263 0.22546 0.23648 0.24087 0.24104 0.24459 0.24897 0.24952 0.24983 0.24997 0.25004 0.25047 0.25209 0.26836 0.27237 0.27310 0.27812 0.28618 0.28766 0.28855 0.29134 0.29436 0.30447 0.31003 0.31551 0.32597 0.32601 0.32835 0.32897 0.32900 0.32963 0.32969 0.33057 0.33135 0.33147 0.33760 0.33917 0.34262 0.34303 0.34363 0.34462 0.34575 0.36078 0.36895 0.37284 0.38956 0.39231 0.41364 0.41780 0.44269 0.45431 0.45786 0.46476 0.52365 0.54454 0.72957 0.95666 1.00816 1.04561 RFO step: Lambda=-5.08079995D-07. 1 2 3 0.00189999 0.00000405 0.00000000 0.00000167 0.00000020 0.00000020 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.36876 2.37755 2.62209 2.77723 2.43895 2.44201 2.80541 2.68128 2.68291 2.80802 2.92713 2.92819 2.09570 2.92584 2.09033 2.09154 2.92495 2.09169 2.09119 2.92439 2.09140 2.09768 2.92411 2.09729 2.09129 2.09192 2.09605 2.88957 2.83682 2.58124 2.77972 2.06022 2.70823 2.67874 2.66788 2.66080 2.06877 2.66454 2.06350 2.66339 2.06353 2.08924 2.07626 2.09109 2.06457 2.15365 2.20339 1.92392 2.16569 2.05888 2.05861 1.94686 1.94346 1.82489 1.94930 1.89828 1.89571 1.92419 1.90540 1.91199 1.91572 1.92830 1.87753 1.92833 1.91116 1.90443 1.92662 1.91444 1.87804 1.94581 1.91136 1.91037 1.92535 1.90597 1.86309 1.94328 1.91051 1.91221 1.90651 1.92632 1.86323 1.93850 1.92157 1.90637 1.92231 1.90683 1.86677 2.18672 2.23989 1.85504 2.20319 2.22328 1.85672 1.87602 2.15679 2.24839 1.91181 2.12773 2.24249 2.10720 2.10357 2.07236 2.01486 2.16449 2.10268 2.12347 2.06910 2.08982 2.06658 2.14334 2.07316 2.05594 2.13302 2.09405 2.06160 2.07746 2.14410 1.93350 1.83081 1.93712 1.91901 1.92366 1.91781 3.00496 -0.18840 -0.99408 -3.06396 1.14892 2.11457 -1.97794 0.06596 -1.10556 1.08511 3.12901 0.02791 3.11398 -3.04619 0.03988 0.05090 -3.08947 3.12262 -0.01775 -3.12760 0.00746 0.01304 -3.13508 -3.11329 1.06414 -0.98768 0.98246 -1.12330 3.10807 -1.10954 3.06790 1.01608 3.11088 0.98523 -1.06616 -0.98299 -3.10864 1.12315 1.11052 -1.01513 -3.06653 -0.97391 -3.10960 1.13669 1.12564 -1.01005 -3.04695 -3.08983 1.05766 -0.97923 0.97096 -1.13878 3.10677 3.08746 0.97772 -1.05991 -1.12920 3.04425 1.00662 0.97351 3.10746 -1.13083 3.10114 -1.04810 0.99680 -1.13965 0.99430 3.03920 -0.97025 -3.10378 1.13381 1.14183 -0.99170 -3.03729 -3.09791 1.05175 -0.99384 3.03523 -0.04397 -0.04858 -3.12779 3.12828 0.03439 -0.01456 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0.00000 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00008 -0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00007 0.00005 -0.00004 0.00003 -0.00008 -0.00007 0.00015 -0.00007 -0.00008 0.00014 0.00003 -0.00036 0.00034 -0.00016 0.00014 0.00005 -0.00040 0.00025 0.00015 0.00009 -0.00023 0.00012 -0.00020 -0.00007 0.00025 -0.00033 0.00017 0.00015 -0.00003 0.00009 -0.00008 -0.00004 -0.00022 0.00025 0.00002 -0.00016 -0.00003 0.00004 0.00005 0.00007 -0.00415 -0.00446 0.00417 0.00420 0.00423 -0.00139 -0.00097 -0.00119 -0.00166 -0.00125 -0.00146 -0.00013 -0.00001 0.00009 0.00021 -0.00014 -0.00032 -0.00037 -0.00055 -0.00052 -0.00050 -0.00135 -0.00133 0.00045 0.00051 0.00042 0.00002 0.00008 -0.00001 0.00027 0.00033 0.00024 -0.00042 -0.00049 -0.00054 0.00006 -0.00001 -0.00007 -0.00021 -0.00028 -0.00033 -0.00013 -0.00013 -0.00014 -0.00016 -0.00017 -0.00017 -0.00019 -0.00020 -0.00020 -0.00015 -0.00009 -0.00012 -0.00006 0.00001 -0.00003 -0.00006 0.00000 -0.00003 0.00024 0.00032 0.00030 0.00024 0.00032 0.00031 0.00025 0.00032 0.00031 -0.00004 -0.00008 -0.00013 -0.00007 -0.00011 -0.00015 -0.00011 -0.00015 -0.00020 0.00036 0.00013 0.00024 0.00000 0.00054 -0.00024 0.00071 -0.00007 -0.00058 0.00027 -0.00036 0.00049 0.00028 0.00071 0.00001 0.00045 -0.00053 -0.00023 -0.00096 -0.00066 0.00020 -0.00017 0.00063 0.00026 0.00058 -0.00001 0.00026 -0.00033 -0.00021 -0.00074 0.00017 -0.00036 0.00019 0.00017 0.00075 0.00074 -0.00021 -0.00020 0.00030 0.00031 2.36897 2.37772 2.62213 2.77714 2.43888 2.44188 2.80548 2.68110 2.68287 2.80814 2.92725 2.92831 2.09568 2.92588 2.09028 2.09152 2.92496 2.09169 2.09109 2.92441 2.09139 2.09762 2.92415 2.09723 2.09128 2.09188 2.09598 2.88931 2.83675 2.58129 2.77965 2.06003 2.70812 2.67852 2.66791 2.66087 2.06874 2.66442 2.06345 2.66337 2.06345 2.08910 2.07626 2.09099 2.06413 2.15379 2.20341 1.92376 2.16528 2.05909 2.05882 1.94707 1.94360 1.82473 1.94941 1.89810 1.89555 1.92403 1.90545 1.91214 1.91573 1.92829 1.87751 1.92833 1.91122 1.90440 1.92664 1.91435 1.87807 1.94579 1.91136 1.91037 1.92536 1.90597 1.86309 1.94324 1.91054 1.91228 1.90647 1.92632 1.86321 1.93854 1.92155 1.90630 1.92236 1.90679 1.86680 2.18664 2.23982 1.85519 2.20312 2.22320 1.85686 1.87606 2.15643 2.24872 1.91165 2.12787 2.24254 2.10680 2.10383 2.07251 2.01495 2.16426 2.10280 2.12328 2.06903 2.09007 2.06625 2.14351 2.07330 2.05591 2.13312 2.09397 2.06157 2.07725 2.14435 1.93352 1.83066 1.93709 1.91905 1.92371 1.91787 3.00080 -0.19286 -0.98991 -3.05976 1.15315 2.11319 -1.97891 0.06477 -1.10722 1.08386 3.12755 0.02778 3.11397 -3.04610 0.04010 0.05076 -3.08978 3.12225 -0.01829 -3.12812 0.00696 0.01170 -3.13641 -3.11284 1.06465 -0.98726 0.98248 -1.12322 3.10806 -1.10927 3.06822 1.01632 3.11046 0.98474 -1.06671 -0.98293 -3.10865 1.12308 1.11031 -1.01541 -3.06686 -0.97403 -3.10974 1.13655 1.12548 -1.01022 -3.04712 -3.09002 1.05746 -0.97944 0.97080 -1.13887 3.10665 3.08740 0.97773 -1.05994 -1.12926 3.04425 1.00658 0.97375 3.10778 -1.13053 3.10138 -1.04778 0.99710 -1.13941 0.99462 3.03951 -0.97030 -3.10386 1.13368 1.14176 -0.99180 -3.03745 -3.09802 1.05160 -0.99404 3.03559 -0.04385 -0.04835 -3.12778 3.12881 0.03415 -0.01385 -3.10851 0.03767 3.12837 3.11276 -0.07973 -0.91622 2.21487 2.30151 -0.85059 -0.11683 3.07485 3.03508 -0.05642 -3.09413 0.00421 0.03716 3.13551 -3.05082 0.07362 0.03622 -3.12253 0.00175 3.12275 -3.09609 0.02492 3.13902 0.00421 0.01388 -3.12093 3.12523 -0.02321 0.00374 3.13849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000033 0.008935 0.001902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.992885e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 24 24 24 14 15 19 24 7 7 8 14 15 23 9 10 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 16 17 17 18 36 19 20 21 22 37 23 38 23 39 40 41 42 1.2535 1.2581 1.3876 1.4696 1.2906 1.2923 1.4846 1.4189 1.4197 1.4859 1.549 1.5495 1.109 1.5483 1.1062 1.1068 1.5478 1.1069 1.1066 1.5475 1.1067 1.11 1.5474 1.1098 1.1067 1.107 1.1092 1.5291 1.5012 1.3659 1.471 1.0902 1.4331 1.4175 1.4118 1.408 1.0947 1.41 1.092 1.4094 1.092 1.1056 1.0987 1.1066 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 8 8 14 4 4 5 6 6 6 9 9 10 8 8 8 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 1 1 6 2 2 6 14 14 17 15 15 16 16 16 19 3 3 18 18 18 22 19 19 23 20 20 23 7 7 21 3 3 3 40 40 41 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 14 15 15 5 23 23 9 10 25 10 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 6 16 16 6 17 17 17 18 18 16 36 36 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 21 22 22 40 41 42 41 42 42 118.2909 123.3953 126.2452 110.2326 124.0847 117.9654 117.9499 111.5467 111.3521 104.5585 111.6867 108.7633 108.616 110.2482 109.1711 109.5489 109.7624 110.4837 107.5748 110.4851 109.5015 109.1156 110.3873 109.6895 107.604 111.4867 109.5128 109.4559 110.3144 109.204 106.7473 111.3419 109.4643 109.5613 109.235 110.3699 106.7553 111.0677 110.0978 109.2267 110.14 109.2532 106.9578 125.2898 128.3361 106.2858 126.2333 127.3843 106.3823 107.4882 123.5749 128.8232 109.5385 121.9099 128.485 120.7338 120.5259 118.7375 115.4427 124.0161 120.4745 121.666 118.5507 119.7379 118.4061 122.8042 118.7831 117.7965 122.2133 119.9802 118.1211 119.0299 122.8479 110.7815 104.898 110.9887 109.9513 110.2176 109.8822 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 24 24 19 19 19 14 14 14 15 15 15 8 8 15 15 8 8 14 14 4 4 5 5 6 6 6 10 10 10 25 25 25 6 6 6 9 9 9 25 25 25 8 8 8 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 6 6 2 2 6 6 14 14 18 18 14 14 17 17 16 16 20 20 16 16 19 19 3 3 18 18 18 18 37 37 19 19 38 38 20 20 39 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 8 8 8 8 8 8 14 14 14 14 15 15 15 15 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 21 40 41 42 9 10 25 9 10 25 1 16 1 16 2 17 2 17 21 22 21 22 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 17 18 17 18 16 36 16 36 15 36 15 36 19 20 19 20 3 21 3 21 22 37 22 37 23 38 23 38 23 39 23 39 7 22 7 22 7 21 7 172.1715 -10.7945 -56.9568 -175.5522 65.8284 121.1562 -113.3275 3.7791 -63.344 62.1723 179.2789 1.5991 178.418 -174.5338 2.285 2.9163 -177.0134 178.9129 -1.0169 -179.1986 0.4273 0.7474 -179.6268 -178.3786 60.9707 -56.5898 56.2906 -64.3601 178.0794 -63.5718 175.7775 58.217 178.2404 56.4497 -61.0866 -56.3211 -178.1119 64.3519 63.628 -58.1628 -175.699 -55.8009 -178.1671 65.1274 64.4947 -57.8716 -174.5771 -177.0342 60.5995 -56.106 55.6316 -65.2474 178.0047 176.8985 56.0194 -60.7285 -64.6982 174.4227 57.6749 55.778 178.0445 -64.7916 177.682 -60.0516 57.1123 -65.2972 56.9692 174.1331 -55.5915 -177.8335 64.9625 65.4218 -56.8201 -174.0242 -177.497 60.261 -56.943 173.9059 -2.5194 -2.7836 -179.209 179.237 1.9705 -0.8343 -178.1008 2.1918 179.2272 178.3687 -4.5959 -52.5116 126.8618 131.8661 -48.7606 -6.6632 176.1892 173.9524 -3.1952 -177.2924 0.251 2.0933 179.6367 -174.832 4.2191 2.0603 -178.8886 0.1125 178.963 -177.4024 1.4482 179.8421 0.2315 0.7521 -178.8586 179.0745 -1.3183 0.1972 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623703 0.000000 3.395043 5.497226 0.000000 7.292709 9.717843 5.986859 0.000000 7.077696 9.790988 5.075839 2.163453 0.000000 2.341914 2.351593 4.201949 8.611758 8.541337 0.000000 6.580009 9.135086 4.941142 1.218951 1.219715 7.949480 0.000000 2.964444 3.019823 5.334001 9.898931 9.770738 1.496519 9.224973 0.000000 4.043008 3.212179 5.700453 10.878395 10.525583 2.485193 10.098755 1.540728 0.000000 4.037052 3.209282 6.636627 10.649255 10.786268 2.484962 10.113332 1.540725 2.542110 0.000000 5.101236 4.496050 7.061220 12.209962 11.840823 3.837413 11.435207 2.516398 1.533963 2.966719 0.000000 5.096503 4.493930 7.834805 12.006746 12.072637 3.837211 11.448069 2.516291 2.966491 1.534005 2.536334 0.000000 5.785930 4.650613 8.096302 12.834409 12.697821 4.327382 12.170785 2.946410 2.533936 2.534081 1.535233 1.535203 0.000000 1.199672 3.522283 3.189037 7.333347 7.216393 1.436233 6.642539 2.583512 3.617614 3.623265 4.907880 4.912010 5.529912 0.000000 3.518012 1.201096 4.450493 8.657423 8.694909 1.438195 8.046585 2.609636 3.160096 3.160534 4.591510 4.591767 4.944457 2.368374 0.000000 2.484544 3.503028 2.714325 6.394510 6.396166 2.351446 5.740490 3.806122 4.658786 4.667069 6.095142 6.101446 6.678499 1.534475 2.342178 0.000000 3.512680 2.456682 3.591242 7.282696 7.375913 2.343843 6.692135 3.805479 4.457243 4.459947 5.943372 5.945374 6.400988 2.348520 1.514536 1.341288 0.000000 3.077260 4.904718 2.339548 4.962722 4.966480 3.738233 4.282613 5.124914 5.993677 6.005583 7.402845 7.412463 8.047985 2.603795 3.777782 1.458114 2.535170 0.000000 3.518478 5.813162 1.368711 4.719954 4.123996 4.530919 3.761855 5.806424 6.460446 6.917952 7.845477 8.225469 8.707820 3.324728 4.697921 2.501113 3.546281 1.424249 0.000000 3.968905 5.659387 3.627684 4.137706 4.729326 4.663301 3.772893 6.030792 7.072769 6.660072 8.443366 8.101594 8.915350 3.586363 4.604789 2.481369 3.308757 1.397396 2.430538 0.000000 4.628962 7.157519 2.458321 3.570438 2.726095 5.884029 2.484724 7.137218 7.829975 8.216639 9.184150 9.515215 10.052798 4.611009 6.048757 3.787670 4.810197 2.457416 1.399650 2.820799 0.000000 4.980443 7.029505 4.167899 2.738499 3.574553 5.985075 2.491152 7.321085 8.344888 7.998253 9.703099 9.407341 10.234132 4.801638 5.973087 3.769445 4.631817 2.433191 2.804727 1.400652 2.448546 0.000000 5.231069 7.655023 3.693935 2.321033 2.322008 6.472641 1.491392 7.775373 8.649661 8.664504 10.007589 10.020402 10.721345 5.192449 6.557827 4.249149 5.221127 2.791228 2.400307 2.408357 1.399471 1.396089 0.000000 4.409914 6.743286 1.452619 6.368778 4.985535 5.416930 5.199631 6.367545 6.540313 7.775594 7.783232 8.844359 8.974480 4.439689 5.755869 4.157816 4.997801 3.682109 2.418543 4.845105 2.865778 5.091776 4.261904 0.000000 2.498534 4.075039 5.292855 9.740731 9.541551 2.111908 9.047994 1.124729 2.193040 2.192841 2.793836 2.793591 3.352466 2.611095 3.476888 4.077757 4.418445 5.204550 5.754954 6.104471 7.000656 7.292058 7.657634 6.202909 0.000000 4.705496 2.533497 5.972534 11.123288 10.831802 2.725080 10.368177 2.184516 1.110083 2.815349 2.178569 3.379973 2.822429 4.027517 2.856359 4.763361 4.248987 6.165436 6.711320 7.213137 8.108144 8.529663 8.895692 6.884523 3.114058 0.000000 3.874460 3.688212 5.036951 10.544847 9.987776 2.729512 9.674792 2.187802 1.104892 3.504196 2.180445 3.973319 3.494711 3.539013 3.437009 4.530899 4.479642 5.737649 5.968362 6.949291 7.308961 8.134133 8.264500 5.705704 2.523545 1.771249 0.000000 3.864094 3.684684 6.718807 10.137254 10.453412 2.729760 9.701370 2.187989 3.504329 1.104922 3.973346 2.180042 3.494540 3.549416 3.438512 4.546178 4.485086 5.759577 6.789943 6.213096 8.002971 7.515264 8.291649 7.926174 2.523146 3.820288 4.350338 0.000000 4.700291 2.529882 6.901960 10.891263 11.094377 2.725019 10.382982 2.184647 2.815536 1.110056 3.380295 2.178520 2.822584 4.032898 2.857040 4.771885 4.252075 6.177544 7.168255 6.794104 8.495364 8.178528 8.910745 8.106630 3.113994 2.633428 3.820174 1.771555 0.000000 5.970489 4.997452 7.549537 12.959295 12.472166 4.648064 12.131209 3.478979 2.171655 3.965228 1.106561 3.493654 2.176528 5.728310 5.227938 6.812448 6.571149 8.115678 8.457028 9.229790 9.800664 10.479058 10.709268 8.154746 3.806502 2.490554 2.513893 5.015347 4.195873 0.000000 4.919802 5.295285 7.077470 12.163379 11.721968 4.174394 11.368467 2.807432 2.177413 3.405296 1.107175 2.839800 2.177384 4.991513 5.181437 6.334180 6.409467 7.528513 7.869260 8.575547 9.143338 9.762085 9.990851 7.685665 2.622328 3.094606 2.497453 4.238477 4.083855 1.767859 0.000000 4.914597 5.293407 7.895656 11.946358 11.970696 4.174230 11.382204 2.807397 3.405232 2.177419 2.839980 1.107204 2.177503 4.995846 5.181707 6.340636 6.411454 7.538565 8.271488 8.217564 9.496418 9.449297 10.004483 8.821975 2.622115 4.083713 4.238761 2.496707 3.094538 3.847116 2.696453 0.000000 5.963584 4.994289 8.755943 12.631021 12.845925 4.647825 12.151901 3.478892 3.965076 2.171643 3.493729 1.106597 2.176583 5.734371 5.228393 6.822108 6.574295 8.130673 9.052410 8.691191 10.325739 10.008129 10.729709 9.829493 3.806204 4.195619 5.015339 2.513376 2.490427 4.329620 3.846971 1.767746 0.000000 6.649844 5.744650 9.046909 13.798878 13.634848 5.375292 13.130475 3.942354 3.491632 3.491718 2.176907 2.176836 1.105726 6.510788 6.047175 7.724363 7.495342 9.066918 9.688071 9.931110 11.014537 11.230547 11.698243 9.852248 4.158946 3.831283 4.333422 4.333043 3.831354 2.519923 2.485974 2.486045 2.519878 0.000000 6.347078 4.294010 8.398294 13.147020 13.062364 4.554208 12.502264 3.388921 2.828344 2.828466 2.174199 2.174160 1.107775 5.895260 4.848014 6.851458 6.357764 8.279400 9.002900 9.125557 10.379422 10.486219 11.026761 9.336299 4.065902 2.665163 3.832185 3.832185 2.665332 2.481198 3.088943 3.089020 2.481268 1.769049 0.000000 4.551103 2.817616 4.090847 7.286009 7.471142 3.361783 6.761213 4.774052 5.299271 5.304526 6.789153 6.793230 7.195172 3.410762 2.259800 2.193520 1.079174 2.976967 3.938891 3.516189 5.059142 4.729502 5.358128 5.446241 5.462459 4.920017 5.322527 5.332364 4.926026 7.336842 7.341996 7.346014 7.343344 8.299807 7.022083 0.000000 4.224044 5.379054 4.497068 4.801428 5.692499 4.590847 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2.343259 0.000000 3.548794 2.475874 3.903199 7.308381 7.523154 2.339109 6.728136 3.788796 4.513744 4.463294 6.004351 5.967669 6.460878 2.336499 1.501180 1.365934 0.000000 3.129854 4.958018 2.384903 5.036195 5.027782 3.768949 4.295557 5.142249 6.085470 6.004455 7.480909 7.416914 8.106465 2.643795 3.786963 1.470963 2.559055 0.000000 3.326065 5.983383 1.387551 4.804421 4.169440 4.516105 3.775436 5.743091 6.546200 6.819579 7.877473 8.106615 8.700538 3.244479 4.784136 2.524337 3.709642 1.433134 0.000000 4.255433 5.603431 3.682467 4.183230 4.794909 4.765811 3.774062 6.156532 7.206924 6.771220 8.598963 8.240213 9.059489 3.768462 4.555431 2.508246 3.193159 1.417526 2.452903 0.000000 4.498615 7.314520 2.471875 3.643489 2.758142 5.889252 2.484199 7.098452 7.940470 8.121556 9.241218 9.398116 10.055773 4.576740 6.127543 3.816299 4.948564 2.469661 1.411782 2.831620 0.000000 5.240981 7.001528 4.228578 2.776656 3.652240 6.088437 2.495398 7.445209 8.500141 8.087283 9.872307 9.522109 10.375334 4.972420 5.948472 3.808880 4.568578 2.467292 2.846692 1.408034 2.475968 0.000000 5.300991 7.719089 3.724899 2.381686 2.382844 6.524373 1.485939 7.815878 8.784767 8.650413 10.121914 10.007511 10.788260 5.261140 6.582922 4.279845 5.260452 2.809729 2.423888 2.412436 1.410016 1.409405 0.000000 3.910727 7.141108 1.469645 6.453936 4.977035 5.387935 5.207242 6.220628 6.651549 7.586944 7.766393 8.579267 8.901494 4.254553 6.002450 4.238684 5.356304 3.735847 2.453184 4.904568 2.885845 5.154803 4.294095 0.000000 2.452531 4.078349 4.975306 9.891777 9.476284 2.064336 9.046359 1.108997 2.175841 2.174406 2.795714 2.798611 3.361623 2.547806 3.419843 4.020858 4.362371 5.179068 5.572999 6.261909 6.858927 7.442512 7.662792 5.796313 0.000000 4.787749 2.613860 6.231336 11.327775 11.066077 2.763538 10.538389 2.179041 1.106153 2.834998 2.186077 3.401330 2.839376 4.073089 2.940092 4.861893 4.343750 6.292844 6.897948 7.318298 8.309452 8.664104 9.065496 7.213920 3.087169 0.000000 3.959361 3.734441 5.159187 10.789147 10.193712 2.735402 9.851185 2.184406 1.106797 3.517457 2.195800 3.991465 3.520319 3.572480 3.465271 4.590256 4.536363 5.842466 6.090811 7.085789 7.466395 8.306017 8.435346 5.885271 2.493415 1.785475 0.000000 3.742571 3.760847 6.459664 10.152722 10.281670 2.730430 9.580662 2.184343 3.517025 1.106877 3.986004 2.194216 3.517510 3.467242 3.443906 4.496345 4.449700 5.697243 6.578482 6.313921 7.788377 7.573578 8.195258 7.563165 2.490600 3.839057 4.347028 0.000000 4.680381 2.636588 6.933145 10.962722 11.116099 2.760713 10.385227 2.179150 2.834419 1.106612 3.397270 2.185067 2.836988 4.017447 2.924688 4.808212 4.288712 6.211240 7.166765 6.873178 8.488526 8.244024 8.930258 8.113992 3.086077 2.656559 3.838815 1.786243 0.000000 6.014871 5.097415 7.646933 13.194429 12.647844 4.680821 12.289589 3.500397 2.183282 3.991121 1.106722 3.513837 2.192904 5.756589 5.304824 6.885224 6.655804 8.221550 8.559117 9.379527 9.931271 10.654259 10.865856 8.281240 3.804903 2.503984 2.532886 5.034204 4.223245 0.000000 4.901139 5.367763 6.923154 12.361880 11.746645 4.175034 11.437071 2.819670 2.185019 3.401172 1.110045 2.830919 2.181079 4.973929 5.207212 6.342360 6.433974 7.564620 7.807776 8.737387 9.113237 9.933653 10.064102 7.468451 2.618051 3.098712 2.504940 4.218349 4.079529 1.779053 0.000000 4.801351 5.381039 7.565633 12.031368 11.797568 4.177362 11.299585 2.825101 3.408345 2.184560 2.832315 1.109836 2.181201 4.932917 5.201532 6.304957 6.399941 7.500507 8.050390 8.371135 9.280823 9.572533 9.945994 8.345987 2.623513 4.084956 4.226703 2.502546 3.097911 3.841793 2.659524 0.000000 5.877363 5.115319 8.582591 12.678698 12.720651 4.679396 12.074424 3.503503 3.995054 2.183452 3.514203 1.106663 2.193443 5.693737 5.290488 6.823536 6.596443 8.119598 8.915224 8.809677 10.177800 10.092621 10.681141 9.552721 3.807774 4.225733 5.038584 2.532593 2.502117 4.359420 3.841638 1.778930 0.000000 6.628657 5.862413 8.972814 13.956220 13.646015 5.414734 13.173137 3.979185 3.517833 3.516014 2.190336 2.190750 1.106996 6.509843 6.123696 7.765701 7.554022 9.118996 9.655284 10.086433 10.991331 11.380710 11.755918 9.715786 4.181204 3.848100 4.361015 4.359229 3.846649 2.535075 2.499920 2.499870 2.537743 0.000000 6.339091 4.397265 8.471334 13.274925 13.143575 4.581133 12.562065 3.392031 2.834969 2.833692 2.180734 2.180952 1.109184 5.889725 4.923357 6.901185 6.417553 8.340730 9.049006 9.222951 10.431168 10.586445 11.097930 9.410150 4.050113 2.666398 3.848170 3.847103 2.664955 2.503964 3.093361 3.093528 2.503991 1.781006 0.000000 4.593189 2.842511 4.525721 7.230044 7.649572 3.372163 6.774038 4.774963 5.374407 5.335312 6.876513 6.846717 7.287548 3.407897 2.274272 2.215358 1.090222 2.982014 4.168677 3.257942 5.250162 4.547557 5.371909 5.967815 5.422130 5.037923 5.393642 5.326277 4.993953 7.450930 7.391007 7.363643 7.400946 8.392318 7.118529 0.000000 4.620643 5.202286 4.547310 4.850209 5.770217 4.711908 4.661037 6.091474 7.189939 6.484927 8.571534 7.993302 8.866749 3.964929 4.296160 2.705193 2.989177 2.165918 3.440396 1.094745 3.925953 2.170308 3.410160 5.861690 6.337700 7.188262 7.221632 5.982507 6.455616 9.371849 8.812430 8.228271 8.451112 9.909733 8.935026 2.897398 0.000000 5.074811 8.174583 2.790320 3.942279 2.387585 6.639868 2.659799 7.754758 8.508521 8.869256 9.748192 10.064768 10.662467 5.313140 6.982494 4.722616 5.880398 3.476898 2.203609 3.922593 1.091958 3.446057 2.159447 2.612785 7.416336 8.948301 7.932801 8.575370 9.303874 10.394042 9.531938 9.870740 10.895642 11.554056 11.099232 6.213842 5.017002 0.000000 6.180533 7.666239 5.320247 2.440247 3.981767 6.930652 2.699374 8.285956 9.389921 8.794759 10.757831 10.246101 11.165513 5.886840 6.691915 4.700057 5.304140 3.466187 3.938313 2.194128 3.454917 1.091971 2.171850 6.219335 8.324153 9.502360 9.263117 8.211849 8.892309 11.561178 10.852856 10.325634 10.735169 12.175365 11.334403 5.146892 2.533416 4.327065 0.000000 3.924942 7.742872 2.129585 6.250388 4.668832 5.790419 4.998397 6.534137 7.127335 7.811681 8.138844 8.743679 9.198782 4.540270 6.548428 4.667071 5.916549 4.043940 2.744457 5.089820 2.885020 5.192146 4.230892 1.105576 5.961932 7.789976 6.438816 7.666522 8.442388 8.739456 7.728244 8.390381 9.685156 9.962686 9.797285 6.592113 6.072568 2.464958 6.213181 0.000000 3.993232 7.071506 2.048729 7.546458 6.057465 5.299097 6.304204 5.933804 6.151921 7.389676 7.163092 8.247581 8.409972 4.358180 6.011938 4.606089 5.610661 4.425747 3.318710 5.714671 3.952891 6.123883 5.353092 1.098707 5.477278 6.767736 5.282040 7.503567 7.947711 7.584077 6.818199 7.995837 9.276401 9.166841 8.949404 6.295259 6.590925 3.706281 7.204706 1.805110 0.000000 4.921956 7.769541 2.132911 6.203931 4.569595 6.230295 4.943378 7.158260 7.513900 8.532840 8.683931 9.576784 9.851533 5.127782 6.671000 4.852656 5.875611 4.165032 2.809825 5.178228 2.870013 5.228477 4.223858 1.106555 6.815095 7.986498 6.704410 8.523647 8.984481 9.134280 8.439112 9.393828 10.547972 10.688740 10.301872 6.323077 6.187796 2.359778 6.242740 1.814479 1.805149 0.000000 0.6401563 0.0960397 0.0904962 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13199 LenP2D= 41374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.12124210508 -1142.19327028936 -0.072028184283 -1140.16824985790 2.025020431461 -1142.46449563476 -2.296245776856 -1142.57418996640 -0.109694331646 -1142.43671397066 0.137475995738 -1142.68539118016 -0.248677209492 -1142.69761951036 -0.012228330202 -1142.69878364220 -0.001164131848 -1142.70070482260 -0.001921180398 -1142.70086501915 -0.000160196550 -1142.70089166045 -0.000026641292 -1142.70090278600 -0.000011125551 -1142.70092412706 -0.000021341062 -1142.70108440608 -0.000160279026 -1142.70108621954 -0.000001813457 -1142.70108153836 0.000004681186 -1142.70108978853 -0.000008250176 -1142.70109033686 -0.000000548331 -1142.70109039807 -0.000000061203 -1142.70109040671 -0.000000008644 -1142.70109040684 -0.000000000131 -1142.70109040697 -0.000000000131 -1142.70109040701 -0.000000000034 -1142.70109041 24 1.138608612991e+03 -6.679190716725e+03 2.392432784752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26335693e+00 -6.69323368e-01 -2.79779652e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 6 6 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 1 1 -0.015209859 -0.013593057 0.076827709 0.056716000 0.010078655 -0.058830462 0.008308710 -0.002355254 -0.001589013 -0.046020802 0.084575746 0.000796041 -0.037174496 -0.087441802 0.018682768 -0.003537376 -0.001584294 0.004028266 0.071969660 0.002463371 -0.016895741 -0.012693659 0.001842556 -0.005061557 -0.000658444 -0.004775335 -0.002857968 0.000042254 0.005324058 -0.000657657 0.004687467 -0.007153734 -0.001035784 0.005223150 0.006987636 0.001686342 0.007557257 -0.000434776 0.001013372 0.026165934 0.013252798 -0.085071687 -0.057177021 -0.011204973 0.068096014 -0.002285963 -0.006470572 0.015748230 0.016532417 0.004285044 -0.010351557 -0.005386884 0.000482983 -0.001202725 0.003605379 0.011563581 -0.000885544 -0.001065350 0.007372628 -0.002001435 -0.003604457 -0.009812704 0.002688665 -0.008329090 0.013011565 0.000202635 0.003501045 0.000969183 -0.000702396 0.014179684 -0.003080505 -0.003539002 0.000246357 0.001938325 -0.009903485 0.000153423 0.001918321 0.002864649 -0.001909269 -0.000350018 0.001736825 -0.001918986 -0.000257610 0.001778476 0.000002845 -0.002895888 0.001927993 0.000189277 -0.000596794 -0.000317952 -0.000793280 0.000932953 0.001876440 -0.000827105 -0.001529549 0.001384121 0.000205313 0.000610858 -0.000056493 0.000996414 -0.000206795 0.000836081 -0.001186604 0.000272630 -0.001191644 -0.005372362 0.000767581 -0.006474474 0.001256799 0.000246966 -0.000002451 -0.001179911 0.001127566 -0.000019845 -0.000585365 -0.002064373 0.000450253 -0.003825946 -0.002498935 0.006077005 -0.004357734 -0.006875642 0.002238585 -0.006439423 -0.004842389 -0.002291598 0.087441802 0.021058445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.72812194955 -1142.72815898339 -0.000037033834 -1142.72815799597 0.000000987416 -1142.72829556122 -0.000137565246 -1142.72829141002 0.000004151197 -1142.72829197402 -0.000000563999 -1142.72829701632 -0.000005042295 -1142.72830006338 -0.000003047064 -1142.72830043759 -0.000000374213 -1142.72830044065 -0.000000003055 -1142.72830044079 -0.000000000146 -1142.72830044083 -0.000000000032 -1142.72830044 12 1.137427169069e+03 -6.645734565963e+03 2.376462746401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822242 -18.807549 -18.807441 -18.779487 -18.777385 -14.218035 -14.058970 -10.035366 -10.033114 -10.006497 -9.988655 -9.970579 -9.965704 -9.961682 -9.950030 -9.948548 -9.948195 -9.946342 -9.943701 -9.897354 -9.897094 -9.896454 -9.896257 -9.893159 -1.116463 -1.002638 -0.994082 -0.976598 -0.961320 -0.893912 -0.830565 -0.791211 -0.761344 -0.737115 -0.720316 -0.683760 -0.674616 -0.672593 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0.306643 0.310498 0.315580 0.320805 0.327948 0.338098 0.346436 0.349694 0.355496 0.360805 0.363837 0.365938 0.370878 0.376364 0.382923 0.388243 0.391663 0.400031 0.409093 0.412646 0.424268 0.429332 0.434536 0.437234 0.448784 0.459845 0.469880 0.471608 0.475368 0.481200 0.489676 0.493036 0.495430 0.505101 0.511666 0.532026 0.536201 0.544771 0.560102 0.566649 0.575480 0.607134 0.618004 0.630920 0.635461 0.656764 0.663765 0.671710 0.680275 0.691786 0.698106 0.707524 0.728759 0.735777 0.741245 0.755774 0.772230 0.777824 0.791326 0.812456 0.817752 0.833183 0.844956 0.853285 0.878629 0.882025 0.901433 0.903900 0.910388 0.915420 0.934482 0.959919 0.973134 0.986281 0.993224 0.996686 1.014564 1.032282 1.037085 1.050818 1.055294 1.060138 1.088159 1.099042 1.111208 1.114082 1.121703 1.126055 1.154753 1.159770 1.180664 1.188394 1.198175 1.207338 1.221034 1.242501 1.313633 1.335991 1.350200 1.370193 1.389543 1.419537 1.430002 1.538669 1.561842 1.683816 1.702654 1.734390 1.788580 22.235146 22.415752 22.471834 22.481689 22.492584 22.519527 22.553083 22.570686 22.589626 22.594820 22.655983 22.660069 22.667897 22.676131 22.679756 22.707489 22.753047 31.335932 31.522321 41.441824 41.525331 41.534397 41.541517 41.555650 29.115963 29.116702 29.116897 29.116749 29.116880 22.046845 22.043718 15.955933 15.956630 15.955166 15.954186 15.958152 15.952683 15.952934 15.959285 15.952684 15.954270 15.952603 15.953932 15.957238 15.957321 15.958243 15.958275 15.958474 2.497516 2.521408 2.412816 2.665164 2.819247 2.174856 1.611800 1.589994 1.570363 1.638734 1.710129 1.705432 1.401151 1.648692 1.767418 2.037357 1.499547 1.599695 1.833220 1.361436 1.598869 1.547382 1.959869 1.224278 1.715091 1.699996 1.594400 1.785878 1.528618 2.233775 1.241296 1.228205 1.369175 1.263838 1.221362 1.497879 1.927233 1.031015 1.410254 1.691441 1.907271 1.317170 1.633728 1.288457 1.545917 1.329101 1.160355 1.806282 1.242265 1.870352 1.192604 1.443041 1.225149 1.337106 2.171225 1.718504 2.375615 1.567492 2.160445 2.563788 1.820837 2.387660 1.891631 2.184829 2.210834 1.603639 1.950793 2.250455 1.917974 2.071595 2.629292 1.865621 1.464972 1.368432 1.387221 1.484692 0.963552 1.299674 1.527517 1.265467 1.192007 1.422256 1.640182 1.506614 1.935618 1.770910 2.197606 1.216378 1.698051 1.526893 1.630795 1.432616 1.501390 1.688983 1.564980 1.753112 1.285672 2.156385 1.526756 1.153212 1.292801 1.282963 1.842785 1.730086 1.032360 1.918122 1.401320 2.075861 1.718993 1.614674 1.308021 1.595147 1.487697 1.993083 1.525947 1.817819 1.802456 1.435323 1.575355 1.584913 1.830169 1.620722 1.497281 1.599253 1.863446 2.170320 2.076538 1.618081 2.032628 1.994565 1.518269 1.479503 2.002486 2.031286 2.032207 1.877518 1.657292 1.967793 2.040961 1.939518 1.988482 2.640486 1.913102 2.259418 2.169341 2.603723 2.367982 2.267382 2.275855 2.022813 2.165164 2.443766 2.065296 2.668348 2.415802 2.301150 2.137425 2.384640 2.359363 2.751531 2.659400 2.072808 2.938323 2.014657 2.466742 2.352700 2.483323 2.212082 2.273153 1.801133 1.904444 2.277828 2.300643 2.201667 2.569350 2.489637 2.487145 2.434668 2.383721 2.590186 2.751942 2.864953 2.594180 2.865587 2.892680 2.686168 2.701345 2.856637 2.677536 2.799655 3.114870 2.955359 2.939305 2.955288 2.916701 3.063451 2.876635 2.820443 2.788479 2.785687 2.762958 2.868294 2.938806 2.701644 2.705109 2.981128 2.861713 2.710079 2.888090 2.643937 2.735490 2.839036 2.713287 2.853886 2.852908 2.891433 3.153541 2.975121 3.745529 3.042417 2.994134 2.856874 4.850963 3.768898 5.183976 5.218630 5.362174 5.416977 57.411868 57.407206 57.410690 57.417553 57.390905 57.395454 57.405699 57.405403 57.411960 57.412713 57.400848 57.377911 57.372702 57.389421 57.396965 57.395158 57.383075 80.066711 80.073998 105.851737 105.842911 105.841356 105.842153 105.838553 1.137427169069D+03 PT8056.100S Mon Mar 5 20:23:19 2018 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 37 38 39 40 41 42 O O O O O N N C C 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 H H -0.142987 -0.158872 -0.252301 -0.178224 -0.185170 -0.300449 0.036129 0.003302 -0.435934 -0.436113 -0.400002 -0.400495 -0.400565 0.078655 0.187151 0.191257 -0.455584 0.240875 0.238958 -0.339767 -0.522682 -0.398147 0.371571 -0.536050 0.230870 0.236433 0.212557 0.212856 0.236258 0.203710 0.198442 0.198846 0.204093 0.202945 0.201101 0.294987 0.259849 0.297199 0.285930 0.237798 0.250761 0.230810 0.00000 -14.21803 -14.05897 -10.03537 -10.03311 -10.00650 -9.98865 -9.97058 -9.96570 -9.96168 -9.95003 -9.94855 -9.94820 -9.94634 -9.94370 -9.89735 -9.89709 -9.89645 -9.89626 -9.89316 -1.11646 -1.00264 -0.99408 -0.97660 -0.96132 -0.89391 -0.83057 -0.79121 -0.76134 -0.73711 -0.72032 -0.68376 -0.67462 -0.67259 -0.65609 -0.62139 -0.58648 -0.57969 -0.56560 -0.55440 -0.54287 -0.51776 -0.50515 -0.49546 -0.48222 -0.47555 -0.46810 -0.46299 -0.44958 -0.44191 -0.43591 -0.43300 -0.43050 -0.42569 -0.40655 -0.40117 -0.39654 -0.39394 -0.39123 -0.38412 -0.37362 -0.37016 -0.36269 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82224 -18.80755 -18.80744 -18.77949 -18.77739 -14.21803 -14.05897 -10.03537 -10.03311 -10.00650 -9.98865 -9.97058 -9.96570 -9.96168 -9.95003 -9.94855 -9.94820 -9.94634 -9.94370 -9.89735 -9.89709 -9.89645 -9.89626 -9.89316 -1.11646 -1.00264 -0.99408 -0.97660 -0.96132 -0.89391 -0.83057 -0.79121 -0.76134 -0.73711 -0.72032 -0.68376 -0.67462 -0.67259 -0.65609 -0.62139 -0.58648 -0.57969 -0.56560 -0.55440 -0.54287 -0.51776 -0.50515 -0.49546 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85911 0.98026 0.85603 1.32066 0.99852 1.04709 0.42824 0.33973 0.22282 1.13255 0.85911 0.97957 0.85649 1.19340 1.01983 1.15146 0.32059 0.35888 0.32807 1.13232 0.85936 0.94448 0.90527 1.19149 0.99001 1.25245 0.38604 0.17067 0.42550 1.13277 0.85882 0.99210 0.93003 1.21693 0.99401 1.07364 0.37087 0.25693 0.37444 1.13276 0.85882 0.99135 0.93034 1.29519 0.97149 1.01916 0.41547 0.24629 0.34685 1.15924 0.83090 0.82133 0.74822 0.97217 1.11213 0.99297 0.12187 0.39937 0.11060 1.15967 0.83046 0.89515 0.64593 1.00296 0.94280 0.96119 0.18344 0.07210 0.28323 1.17437 0.81409 0.73255 0.57674 0.77497 0.90562 0.90489 -0.04278 0.04146 0.10569 1.17428 0.81421 0.72218 0.64047 0.87057 0.89166 0.90287 0.08959 0.16374 0.16240 1.17428 0.81422 0.72241 0.63899 0.87533 0.86683 0.92258 0.09922 0.13228 0.18414 1.17430 0.81425 0.72249 0.62987 0.86573 0.88386 0.90420 0.09407 0.13107 0.17348 1.17430 0.81425 0.72241 0.63070 0.86272 0.90152 0.89003 0.08691 0.14941 0.16252 1.17430 0.81429 0.72297 0.62785 0.88927 0.85974 0.90501 0.14391 0.07811 0.17814 1.17455 0.81392 0.79146 0.28155 0.86674 0.74827 0.86440 0.13283 0.15288 0.08595 1.17455 0.81406 0.79435 0.24146 0.91433 0.75116 0.82275 0.06691 0.15063 0.07740 1.17438 0.81378 0.75495 0.48860 0.91105 0.78486 0.89234 -0.12609 0.20508 -0.10170 1.17439 0.81394 0.75085 0.63281 0.89234 0.78461 0.93131 0.10328 0.20860 0.16963 1.17430 0.81380 0.75226 0.46962 0.90045 0.90565 0.81174 -0.10895 -0.17567 0.19635 1.17444 0.81378 0.77224 0.36213 0.89127 0.82280 0.81930 0.00734 -0.07291 0.16800 1.17439 0.81397 0.75328 0.56936 0.91376 0.92098 0.77505 0.05507 0.12937 0.22905 1.17426 0.81400 0.74446 0.57850 0.90244 0.93366 0.81526 0.15237 0.14940 0.24483 1.17434 0.81404 0.75109 0.56999 0.92562 0.92142 0.77905 0.12864 0.13588 0.19937 1.17441 0.81389 0.76788 0.38728 0.77490 0.94842 0.84356 -0.06636 -0.20957 0.15894 1.17435 0.81430 0.74996 0.69583 0.95727 0.75991 0.91725 0.20070 0.10183 0.16040 0.51118 0.25867 0.51098 0.25187 0.51415 0.27872 0.51422 0.27680 0.51117 0.25487 0.51441 0.28178 0.51325 0.29266 0.51321 0.29118 0.51436 0.28152 0.51493 0.28301 0.51281 0.28832 0.50782 0.20175 0.51316 0.22897 0.50432 0.19668 0.50583 0.20411 0.51006 0.25195 0.51186 0.23479 0.51120 0.26026 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 37 38 39 40 41 42 O O O O O N N C C 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 H H -0.185006 -0.199953 -0.257571 -0.200529 -0.207725 -0.268789 0.023075 0.012403 -0.431971 -0.430280 -0.393313 -0.394766 -0.393579 0.087456 0.192409 0.202744 -0.461760 0.260448 0.241617 -0.334282 -0.509184 -0.399439 0.406657 -0.531818 0.230148 0.237148 0.207132 0.208976 0.233963 0.203810 0.194090 0.195614 0.204112 0.202064 0.198870 0.290429 0.257868 0.299004 0.290059 0.237985 0.253348 0.228536 0.00000 1.36611451e+00 -6.61126227e-01 -1.00354504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4723 -1.6804 -0.2551 3.8660 -172.7906 -126.4796 -147.2200 1.5863 13.8400 -1.5888 -23.9605 22.3505 1.6101 1.5863 13.8400 -1.5888 289.1296 -35.0955 -9.1446 -47.7684 -32.9500 -16.5423 -49.0539 -6.5223 3.1564 20.0503 -14948.2979 -1242.9689 -948.4040 5.2835 544.7822 -20.2409 123.5670 158.1101 179.5183 -2377.8525 -2381.2697 -385.6162 103.7739 48.5924 -60.6961 0 -1142.7283004 7.226E-9 5.577E-5 -17.8140739,16.6170367,1.1970372,1.1793509,10.289714,-1.1812466 C01 [X(C17H18N2O5)] 1.3661145 -0.6611262 -0.1003545 @ -0.000020868 -0.000043856 0.000155826 0.000101176 0.000031970 -0.000098576 0.000010514 -0.000093931 -0.000101000 -0.000046441 -0.000117349 0.000001656 -0.000055663 0.000108291 -0.000077581 -0.000056886 -0.000035295 0.000085183 0.000144717 0.000023486 0.000096406 0.000042424 0.000031347 -0.000032900 -0.000006112 -0.000047443 -0.000018115 0.000013142 0.000033081 -0.000005297 0.000007147 -0.000001735 0.000025402 -0.000011462 0.000022286 0.000016247 0.000011032 0.000006563 -0.000005654 -0.000016051 0.000053402 -0.000282103 -0.000166841 -0.000018546 0.000158396 0.000012297 0.000007950 -0.000001627 0.000015684 -0.000027231 -0.000114075 -0.000063380 0.000112848 0.000095491 0.000011767 0.000072096 0.000023754 0.000073258 -0.000051862 -0.000015785 0.000004892 -0.000089291 0.000032460 -0.000045798 -0.000017214 -0.000029947 0.000005215 -0.000029135 -0.000037848 -0.000071224 0.000063057 0.000076117 -0.000000445 0.000014367 -0.000010807 -0.000003716 -0.000003153 0.000015646 0.000016436 0.000002120 -0.000006795 0.000000022 0.000009757 -0.000003694 -0.000000110 -0.000017929 0.000035362 0.000002910 0.000000152 0.000009603 0.000003498 0.000012773 -0.000017094 0.000007537 0.000013192 -0.000018996 0.000003354 0.000001278 0.000006561 -0.000007824 0.000004152 -0.000008167 -0.000014976 -0.000005150 0.000020265 0.000023999 -0.000016884 0.000063167 0.000013224 -0.000023770 -0.000008173 -0.000005371 0.000007117 -0.000016191 0.000003899 -0.000026597 0.000020718 0.000003600 -0.000000392 -0.000044430 0.000022943 0.000021220 0.000005211 0.000038479 0.000014256 0.000011385 312.19229999999976 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264915 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13496.inp" -scrdir="/scratch/" chk=000264915-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264915 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 16 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 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 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 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| 0.000425 0.000097 0.068199 0.026398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.533327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1989.1163792479 276 648 276 87 87 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 42 42 42 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 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696086 0.000000 2.992599 5.816185 0.000000 7.521642 9.762437 6.076231 0.000000 7.046775 9.959945 5.097572 2.281457 0.000000 2.374747 2.389598 4.177825 8.740516 8.598565 0.000000 6.637018 9.193648 4.954060 1.290638 1.292256 7.994027 0.000000 2.968209 3.047113 5.221913 10.039644 9.788126 1.484559 9.257621 0.000000 4.104400 3.276503 5.787393 11.086087 10.681211 2.508443 10.232755 1.548972 0.000000 3.983291 3.294774 6.512667 10.726398 10.731522 2.506009 10.080832 1.549531 2.564028 0.000000 5.123922 4.589400 7.058759 12.417737 11.944455 3.865716 11.545593 2.540969 1.548288 2.987234 0.000000 5.030567 4.602933 7.663618 12.100533 11.990778 3.866232 11.413219 2.544696 2.992356 1.547817 2.551617 0.000000 5.775121 4.766261 8.065408 12.989271 12.736844 4.366852 12.224518 2.976894 2.558759 2.556048 1.547518 1.547375 0.000000 1.253492 3.542340 3.021402 7.509907 7.258806 1.418873 6.703952 2.556539 3.644009 3.584302 4.921489 4.879816 5.531383 0.000000 3.531719 1.258145 4.649576 8.695020 8.796514 1.419737 8.066464 2.590728 3.205481 3.192558 4.652338 4.644584 5.020973 2.328553 0.000000 2.507418 3.555102 2.784840 6.475802 6.468221 2.359697 5.765348 3.798502 4.718418 4.665536 6.146063 6.107219 6.724961 1.529096 2.343259 0.000000 3.548793 2.475874 3.903199 7.308381 7.523154 2.339108 6.728137 3.788796 4.513743 4.463295 6.004351 5.967669 6.460878 2.336498 1.501180 1.365934 0.000000 3.129854 4.958018 2.384902 5.036194 5.027781 3.768950 4.295557 5.142248 6.085470 6.004455 7.480909 7.416914 8.106465 2.643795 3.786963 1.470963 2.559056 0.000000 3.326064 5.983383 1.387551 4.804421 4.169440 4.516105 3.775436 5.743090 6.546199 6.819579 7.877472 8.106615 8.700537 3.244479 4.784136 2.524336 3.709642 1.433133 0.000000 4.255432 5.603430 3.682467 4.183230 4.794909 4.765810 3.774063 6.156531 7.206924 6.771220 8.598963 8.240212 9.059488 3.768461 4.555431 2.508245 3.193159 1.417526 2.452903 0.000000 4.498615 7.314520 2.471875 3.643489 2.758142 5.889252 2.484200 7.098452 7.940470 8.121556 9.241217 9.398115 10.055773 4.576740 6.127543 3.816299 4.948564 2.469661 1.411782 2.831620 0.000000 5.240981 7.001528 4.228578 2.776656 3.652241 6.088437 2.495398 7.445208 8.500140 8.087283 9.872307 9.522109 10.375333 4.972420 5.948472 3.808880 4.568578 2.467292 2.846692 1.408034 2.475968 0.000000 5.300991 7.719089 3.724899 2.381686 2.382844 6.524373 1.485939 7.815878 8.784767 8.650414 10.121914 10.007511 10.788260 5.261140 6.582923 4.279845 5.260452 2.809729 2.423888 2.412436 1.410016 1.409406 0.000000 3.910727 7.141108 1.469646 6.453936 4.977034 5.387935 5.207242 6.220628 6.651549 7.586945 7.766393 8.579267 8.901494 4.254553 6.002450 4.238683 5.356304 3.735846 2.453184 4.904568 2.885844 5.154803 4.294095 0.000000 2.452531 4.078349 4.975306 9.891776 9.476284 2.064336 9.046359 1.108997 2.175841 2.174407 2.795714 2.798612 3.361623 2.547806 3.419842 4.020858 4.362370 5.179068 5.572998 6.261909 6.858927 7.442511 7.662792 5.796313 0.000000 4.787749 2.613860 6.231336 11.327775 11.066077 2.763537 10.538389 2.179040 1.106154 2.834998 2.186077 3.401329 2.839375 4.073089 2.940092 4.861892 4.343749 6.292844 6.897947 7.318298 8.309452 8.664103 9.065496 7.213920 3.087169 0.000000 3.959362 3.734441 5.159188 10.789147 10.193713 2.735402 9.851186 2.184406 1.106796 3.517458 2.195800 3.991464 3.520318 3.572480 3.465270 4.590256 4.536362 5.842467 6.090811 7.085789 7.466395 8.306017 8.435347 5.885272 2.493415 1.785475 0.000000 3.742571 3.760847 6.459665 10.152722 10.281670 2.730430 9.580663 2.184343 3.517025 1.106877 3.986003 2.194216 3.517509 3.467242 3.443907 4.496345 4.449700 5.697243 6.578481 6.313921 7.788377 7.573578 8.195259 7.563165 2.490600 3.839056 4.347028 0.000000 4.680381 2.636589 6.933145 10.962722 11.116099 2.760713 10.385227 2.179150 2.834419 1.106611 3.397270 2.185066 2.836987 4.017447 2.924689 4.808212 4.288712 6.211240 7.166764 6.873178 8.488527 8.244025 8.930259 8.113992 3.086077 2.656558 3.838814 1.786243 0.000000 6.014872 5.097416 7.646934 13.194429 12.647845 4.680821 12.289589 3.500398 2.183283 3.991121 1.106723 3.513837 2.192904 5.756590 5.304824 6.885224 6.655804 8.221551 8.559117 9.379527 9.931271 10.654259 10.865856 8.281240 3.804903 2.503985 2.532886 5.034204 4.223245 0.000000 4.901140 5.367763 6.923155 12.361879 11.746645 4.175034 11.437071 2.819670 2.185019 3.401172 1.110045 2.830919 2.181079 4.973929 5.207212 6.342360 6.433974 7.564620 7.807775 8.737387 9.113237 9.933653 10.064102 7.468451 2.618051 3.098712 2.504940 4.218349 4.079528 1.779052 0.000000 4.801351 5.381039 7.565634 12.031368 11.797569 4.177363 11.299585 2.825102 3.408345 2.184560 2.832315 1.109837 2.181201 4.932918 5.201532 6.304957 6.399942 7.500508 8.050390 8.371135 9.280823 9.572533 9.945995 8.345988 2.623514 4.084956 4.226703 2.502546 3.097911 3.841794 2.659524 0.000000 5.877364 5.115320 8.582592 12.678698 12.720652 4.679397 12.074424 3.503504 3.995055 2.183452 3.514204 1.106664 2.193443 5.693738 5.290488 6.823537 6.596443 8.119599 8.915224 8.809677 10.177801 10.092621 10.681142 9.552721 3.807775 4.225733 5.038584 2.532594 2.502117 4.359420 3.841639 1.778930 0.000000 6.628658 5.862414 8.972815 13.956220 13.646015 5.414734 13.173137 3.979186 3.517834 3.516014 2.190336 2.190751 1.106996 6.509843 6.123696 7.765701 7.554022 9.118996 9.655283 10.086433 10.991331 11.380710 11.755919 9.715787 4.181205 3.848100 4.361015 4.359229 3.846649 2.535075 2.499920 2.499870 2.537743 0.000000 6.339092 4.397265 8.471335 13.274926 13.143576 4.581134 12.562066 3.392031 2.834970 2.833692 2.180734 2.180952 1.109185 5.889725 4.923357 6.901186 6.417554 8.340731 9.049006 9.222952 10.431169 10.586445 11.097931 9.410150 4.050114 2.666399 3.848170 3.847103 2.664955 2.503964 3.093360 3.093529 2.503992 1.781006 0.000000 4.593189 2.842510 4.525721 7.230044 7.649573 3.372163 6.774038 4.774962 5.374407 5.335312 6.876512 6.846716 7.287548 3.407897 2.274271 2.215358 1.090222 2.982014 4.168677 3.257942 5.250162 4.547557 5.371909 5.967815 5.422129 5.037922 5.393642 5.326277 4.993953 7.450930 7.391006 7.363643 7.400946 8.392317 7.118529 0.000000 4.620643 5.202285 4.547310 4.850209 5.770217 4.711908 4.661037 6.091473 7.189939 6.484927 8.571533 7.993301 8.866748 3.964929 4.296160 2.705193 2.989177 2.165918 3.440395 1.094745 3.925953 2.170308 3.410161 5.861690 6.337700 7.188261 7.221632 5.982507 6.455616 9.371849 8.812429 8.228272 8.451113 9.909733 8.935027 2.897398 0.000000 5.074811 8.174583 2.790319 3.942279 2.387585 6.639868 2.659799 7.754758 8.508521 8.869256 9.748192 10.064768 10.662467 5.313140 6.982494 4.722616 5.880398 3.476897 2.203609 3.922593 1.091957 3.446057 2.159446 2.612785 7.416336 8.948301 7.932802 8.575370 9.303874 10.394042 9.531938 9.870741 10.895643 11.554056 11.099233 6.213842 5.017002 0.000000 6.180533 7.666238 5.320246 2.440246 3.981767 6.930652 2.699375 8.285955 9.389920 8.794759 10.757830 10.246101 11.165513 5.886840 6.691915 4.700057 5.304140 3.466187 3.938313 2.194127 3.454917 1.091971 2.171850 6.219335 8.324153 9.502359 9.263117 8.211849 8.892309 11.561178 10.852856 10.325635 10.735170 12.175366 11.334403 5.146892 2.533416 4.327065 0.000000 3.924942 7.742871 2.129585 6.250388 4.668832 5.790420 4.998397 6.534137 7.127334 7.811681 8.138843 8.743678 9.198781 4.540269 6.548428 4.667070 5.916549 4.043939 2.744456 5.089820 2.885019 5.192146 4.230892 1.105576 5.961931 7.789976 6.438816 7.666521 8.442387 8.739456 7.728244 8.390382 9.685156 9.962686 9.797285 6.592112 6.072568 2.464958 6.213180 0.000000 3.993232 7.071507 2.048730 7.546458 6.057465 5.299098 6.304204 5.933804 6.151921 7.389677 7.163092 8.247581 8.409972 4.358180 6.011939 4.606089 5.610661 4.425747 3.318711 5.714672 3.952891 6.123883 5.353092 1.098707 5.477278 6.767736 5.282041 7.503567 7.947711 7.584077 6.818199 7.995838 9.276402 9.166841 8.949405 6.295260 6.590925 3.706281 7.204706 1.805110 0.000000 4.921955 7.769541 2.132910 6.203931 4.569595 6.230295 4.943378 7.158260 7.513899 8.532841 8.683931 9.576783 9.851532 5.127782 6.671000 4.852655 5.875611 4.165031 2.809825 5.178228 2.870012 5.228477 4.223857 1.106555 6.815094 7.986498 6.704410 8.523646 8.984481 9.134279 8.439111 9.393828 10.547972 10.688740 10.301872 6.323076 6.187795 2.359778 6.242740 1.814479 1.805149 0.000000 C17H18N2O5 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 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:24,13,11,12,9,10,22,20,21,17,8,23,18,16,19,15,14,6,7,2,1,4,5,3/E:(3,4)(5,6)(22,23)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:42O1O1OO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s6;s8;s8;s9;s10;s11s12;s1s6;s2s6;s14;s15s16;s16;s3s18;s18;s19;s20;s7s21s22;s3;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6401563 0.0960397 0.0904962 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= 16290 NPrTT= 83994 LenC2= 13199 LenP2D= 41374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1142.12692752079 -1142.19687527349 -0.069947752699 -1140.20008619850 1.996789074997 -1142.22935605026 -2.029269851761 -1142.35393992986 -0.124583879599 -1142.55527330549 -0.201333375636 -1142.54114363319 0.014129672305 -1142.70668337964 -0.165539746451 -1142.71122716545 -0.004543785808 -1142.72289953404 -0.011672368597 -1142.72753773921 -0.004638205163 -1142.72800523138 -0.000467492174 -1142.72811151579 -0.000106284414 -1142.72812012848 -0.000008612683 -1142.72812758539 -0.000007456916 -1142.72827338889 -0.000145803494 -1142.72827788517 -0.000004496286 -1142.72827210820 0.000005776970 -1142.72827801466 -0.000005906459 -1142.72827889907 -0.000000884411 -1142.72827892778 -0.000000028707 -1142.72827893184 -0.000000004057 -1142.72827893198 -0.000000000143 -1142.72827893204 -0.000000000064 -1142.72827893209 -0.000000000045 -1142.72827893 25 1.137427416652e+03 -6.645735287612e+03 2.376463212780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 9.39D+02 1.74D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.39D+02 5.95D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 2.25D+00 1.16D-01. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.85D-03 3.72D-03. 92 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.14D-07 4.37D-05. 17 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.90D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.19D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.513 11.055 212.003 27.225 5.430 142.671 597.919 76.934 525.270 113.703 58.665 288.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6164.900S Mon Mar 5 20:49:18 2018 -18.82224 -18.80755 -18.80744 -18.77947 -18.77738 -14.21804 -14.05897 -10.03535 -10.03311 -10.00648 -9.98866 -9.97058 -9.96569 -9.96168 -9.95003 -9.94854 -9.94819 -9.94634 -9.94370 -9.89734 -9.89709 -9.89645 -9.89626 -9.89316 -1.11646 -1.00264 -0.99408 -0.97659 -0.96132 -0.89391 -0.83057 -0.79121 -0.76134 -0.73711 -0.72032 -0.68376 -0.67461 -0.67259 -0.65609 -0.62138 -0.58648 -0.57968 -0.56560 -0.55440 -0.54287 -0.51776 -0.50515 -0.49546 -0.48222 -0.47555 -0.46810 -0.46299 -0.44958 -0.44190 -0.43592 -0.43299 -0.43050 -0.42569 -0.40654 -0.40117 -0.39654 -0.39393 -0.39122 -0.38412 -0.37362 -0.37016 -0.36269 -0.35716 -0.35564 -0.34611 -0.33793 -0.31763 -0.31233 -0.30834 -0.30406 -0.29185 -0.28526 -0.27617 -0.27584 -0.27522 -0.26380 -0.26284 -0.24836 -0.24539 -0.24073 -0.23026 -0.22491 -0.15188 -0.13548 -0.06866 -0.05688 -0.00677 0.00622 0.02040 0.04710 0.06659 0.07350 0.07493 0.09073 0.09521 0.09854 0.10267 0.10446 0.10696 0.11890 0.12079 0.12651 0.13260 0.13595 0.14096 0.14945 0.15217 0.15321 0.15585 0.16155 0.16602 0.17223 0.17609 0.17946 0.18348 0.18825 0.19619 0.20021 0.20469 0.20715 0.20769 0.21709 0.21753 0.22325 0.22711 0.23078 0.23268 0.24061 0.24578 0.25617 0.26322 0.27131 0.27821 0.28003 0.28635 0.29176 0.29515 0.29938 0.30664 0.31051 0.31560 0.32078 0.32796 0.33809 0.34645 0.34971 0.35551 0.36081 0.36388 0.36596 0.37090 0.37640 0.38291 0.38826 0.39168 0.40003 0.40911 0.41266 0.42429 0.42932 0.43454 0.43729 0.44879 0.45990 0.46988 0.47161 0.47538 0.48124 0.48967 0.49307 0.49543 0.50510 0.51167 0.53203 0.53623 0.54478 0.56011 0.56667 0.57547 0.60713 0.61799 0.63092 0.63544 0.65677 0.66378 0.67172 0.68028 0.69180 0.69811 0.70755 0.72877 0.73578 0.74122 0.75578 0.77224 0.77785 0.79132 0.81244 0.81776 0.83319 0.84496 0.85330 0.87863 0.88203 0.90143 0.90389 0.91037 0.91541 0.93449 0.95992 0.97314 0.98628 0.99324 0.99662 1.01456 1.03226 1.03711 1.05082 1.05532 1.06015 1.08818 1.09912 1.11123 1.11408 1.12172 1.12605 1.15476 1.15972 1.18067 1.18841 1.19819 1.20734 1.22103 1.24249 1.31364 1.33598 1.35021 1.37016 1.38954 1.41953 1.43000 1.53865 1.56185 1.68382 1.70268 1.73439 1.78859 22.23515 22.41576 22.47184 22.48169 22.49258 22.51954 22.55308 22.57069 22.58963 22.59482 22.65599 22.66007 22.66790 22.67613 22.67976 22.70750 22.75305 31.33593 31.52232 41.44183 41.52534 41.53440 41.54153 41.55565 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 37 38 39 40 41 42 O O O O O N N C C 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 H H -0.185070 -0.199945 -0.257653 -0.200521 -0.207721 -0.268762 0.023109 0.012285 -0.431862 -0.430260 -0.393268 -0.394761 -0.393619 0.087463 0.192353 0.202799 -0.461700 0.260528 0.241780 -0.334303 -0.509165 -0.399594 0.406645 -0.531825 0.230195 0.237142 0.207093 0.208976 0.233953 0.203803 0.194077 0.195613 0.204106 0.202070 0.198880 0.290377 0.257853 0.298983 0.290092 0.237960 0.253364 0.228529 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 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.185070 -0.199945 -0.257653 -0.200521 -0.207721 -0.268762 0.023109 0.242480 0.012373 0.012669 0.004612 0.004958 0.007331 0.087463 0.192353 0.202799 -0.171322 0.260528 0.241780 -0.076450 -0.210182 -0.109503 0.406645 0.188027 0.00000 -1.35768809e+00 5.80988195e-01 -3.63317254e-01 3.47513140e+02 1.10546333e+01 2.12003367e+02 2.72251574e+01 5.42964058e+00 1.42671262e+02 -11.6928 -4.8911 0.0003 0.0005 0.0009 6.3564 24.8629 26.0053 34.7926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1584 25.7831 34.7643 54.2049 59.8978 73.6669 83.4585 113.7207 141.0315 147.3227 153.6610 174.2460 194.6811 195.7083 210.2508 220.0714 245.1977 260.6207 289.1603 324.7684 329.1035 363.1112 393.3981 414.7725 435.7229 442.0237 449.4785 466.4881 485.0637 504.5903 536.5188 548.0470 589.2561 606.9635 654.3053 665.8520 698.7192 703.6942 734.6573 740.0447 751.3804 766.3413 776.2848 788.8441 826.4712 845.5401 847.9569 872.1144 877.2129 895.5285 898.0997 899.3823 922.2109 974.5343 980.1790 991.7115 992.4567 1046.1123 1058.9121 1077.3348 1077.8015 1091.4209 1101.6250 1110.4340 1112.3673 1125.4829 1157.7145 1163.1164 1197.1122 1206.8473 1208.2958 1227.3523 1249.1196 1252.1423 1260.1924 1267.8425 1294.1050 1309.8477 1329.2414 1333.8268 1334.7155 1342.7956 1343.8529 1348.2250 1367.7667 1378.9824 1395.8917 1408.4760 1444.1424 1460.7854 1464.2994 1465.2117 1468.5095 1470.6292 1473.3350 1480.5525 1482.6261 1582.5625 1601.9641 1615.2993 1628.5523 1669.5148 2966.8790 2969.4189 2973.0063 2974.8441 2988.8046 2990.5065 2996.0087 3032.1421 3033.9846 3041.2991 3052.9546 3060.9388 3070.5990 3141.5117 3154.4684 3190.0810 3194.2286 3211.0680 4.0762 5.7226 4.7674 7.2508 7.3547 4.3131 4.3273 4.5020 6.2028 4.6846 6.2169 2.6824 3.9874 3.3324 5.0544 1.8067 1.9322 7.9761 4.8280 2.3361 3.3710 4.7564 7.7464 4.7370 3.4958 3.4614 3.1523 4.1706 4.1280 2.5493 5.2393 5.6960 5.4702 5.8761 7.2734 5.8506 4.5518 5.3932 3.9393 8.1404 5.5557 4.1668 4.3776 1.4439 3.6160 1.4810 1.6779 1.6249 4.0038 2.4085 1.7605 1.5910 1.7569 1.4023 2.2426 3.7240 5.9622 1.8318 1.1699 1.3654 2.4525 3.2687 3.7804 2.6129 1.2608 1.5368 1.3903 2.4755 1.5717 2.0337 7.6358 2.8595 1.6451 1.4288 1.2743 1.3468 2.6249 1.3035 2.6131 1.5559 1.4346 1.3800 1.4572 1.7026 8.4108 1.4742 10.2505 2.8782 1.4774 1.0893 1.0884 1.1873 1.0859 1.0783 1.0855 2.0581 1.0932 8.4321 7.6295 10.5903 9.5405 11.5457 1.0637 1.0642 1.0618 1.0326 1.0642 1.0668 1.0748 1.0977 1.0950 1.1027 1.1040 1.1027 1.1045 1.1006 1.0908 1.0911 1.0952 1.0992 0.0014 0.0022 0.0034 0.0126 0.0155 0.0138 0.0178 0.0343 0.0727 0.0599 0.0865 0.0480 0.0890 0.0752 0.1316 0.0516 0.0684 0.3192 0.2378 0.1452 0.2151 0.3695 0.7063 0.4801 0.3910 0.3985 0.3752 0.5347 0.5722 0.3824 0.8886 1.0080 1.1191 1.2754 1.8346 1.5283 1.3093 1.5735 1.2527 2.6267 1.8480 1.4418 1.5543 0.5294 1.4552 0.6238 0.7108 0.7281 1.8152 1.1380 0.8366 0.7582 0.8803 0.7847 1.2694 2.1579 3.4600 1.1811 0.7729 0.9337 1.6786 2.2941 2.7030 1.8983 0.9192 1.1470 1.0979 1.9732 1.3271 1.7452 6.5683 2.5379 1.5123 1.3198 1.1923 1.2755 2.5900 1.3176 2.7202 1.6309 1.5058 1.4660 1.5506 1.8234 9.2707 1.6517 11.7679 3.3641 1.8154 1.3696 1.3750 1.5018 1.3797 1.3741 1.3883 2.6581 1.4159 12.4425 11.5358 16.2804 14.9082 18.9606 5.5168 5.5288 5.5294 5.3843 5.6010 5.6210 5.6843 5.9462 5.9386 6.0096 6.0626 6.0874 6.1356 6.3999 6.3952 6.5418 6.5838 6.6779 0.0730 0.5700 0.0338 0.3554 0.5216 0.9680 6.6261 3.1663 0.9654 4.4965 4.1297 1.1229 2.7646 3.2369 0.6567 0.0176 1.3575 4.9199 0.0783 0.9019 1.3798 1.4746 9.7894 3.7512 4.4243 0.5054 3.9380 4.4017 0.3807 5.8698 3.9877 0.6456 5.5711 5.6954 5.7102 2.6081 2.3247 23.5061 30.0251 27.5505 8.5719 8.5248 8.3671 0.4769 2.8238 27.2521 4.2127 22.8412 1.6760 3.2870 44.2043 19.1512 0.1859 3.7047 43.5319 26.6560 32.1315 0.3101 0.6899 2.0856 12.0950 42.7473 9.9912 0.0841 0.2255 23.6602 3.9329 7.9970 0.5472 58.7031 400.8752 56.4138 65.2480 14.0112 0.9591 1.7602 24.3489 0.3559 198.8189 118.6989 57.7774 0.5672 5.1701 66.3476 65.2000 17.8728 15.5471 144.3098 5.3093 6.6920 5.8796 80.7433 8.4577 22.4676 16.9624 33.5757 4.6739 6.1038 40.5613 444.1047 2.4582 11.5850 30.8303 36.2919 34.6550 49.2314 16.7678 15.6957 27.9452 68.9732 65.7657 29.7976 5.4617 55.0072 29.8678 13.1082 4.1399 3.6427 3.8280 2.1452 8 8 8 8 8 7 7 6 6 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 1 1 -0.01 0.09 -0.10 0.00 -0.01 0.01 0.05 0.05 -0.02 -0.04 -0.07 0.05 0.00 -0.05 0.11 0.00 0.05 -0.07 -0.02 -0.05 0.06 0.00 0.04 -0.05 -0.11 -0.12 -0.05 0.11 0.07 0.10 -0.11 -0.14 -0.03 0.11 0.05 0.13 0.00 -0.11 0.13 0.00 0.07 -0.09 0.00 0.02 -0.04 0.00 0.05 -0.07 0.00 0.03 -0.04 0.00 0.03 -0.05 0.02 0.03 -0.02 -0.03 0.01 -0.06 0.02 0.00 0.02 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