Gaussian 09 GINC-KIMIK2032 CBGUSER 000259184 EM64L-G09RevD.01 21-Feb-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 407.65749999999974 0 1 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2657.inp" -scrdir="/scratch/" chk=000259184.chk nprocshared=4 mem=7GB #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 000259184 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 35 16 16 16 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 0 2 2 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 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 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 R45 R46 R47 1 2 2 3 4 5 6 7 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 22 22 23 23 24 24 25 25 27 28 29 29 29 27 21 46 10 11 10 11 12 12 13 15 18 19 20 26 14 30 31 16 32 33 17 34 35 19 20 21 22 36 37 38 23 24 25 27 39 26 40 26 41 28 29 28 42 43 44 45 1.7272 1.3682 1.0134 1.2155 1.217 1.2141 1.2159 1.2153 1.2155 1.4973 1.502 1.4903 1.4921 1.4883 1.4855 1.5466 1.1136 1.1096 1.4875 1.123 1.1216 1.5076 1.1175 1.1129 1.4159 1.4197 1.4062 1.4068 1.1071 1.1003 1.1025 1.401 1.4009 1.4256 1.3887 1.0897 1.4001 1.1061 1.3998 1.1064 1.3917 1.4881 1.4026 1.0909 1.0957 1.1022 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 13 13 15 3 3 5 4 4 6 7 7 8 9 9 9 14 14 30 13 13 13 16 16 32 9 9 9 17 17 34 14 14 19 15 15 21 9 9 9 36 36 37 10 10 16 11 11 16 2 2 17 17 17 27 19 19 26 20 20 26 21 21 28 12 12 23 1 1 22 25 25 27 25 25 25 43 43 44 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 46 15 18 18 5 19 19 6 20 20 8 26 26 14 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 19 20 20 21 22 22 36 37 38 37 38 38 16 23 23 16 24 24 17 25 25 27 39 39 26 40 40 26 41 41 28 29 29 23 24 24 22 28 28 27 42 42 43 44 45 44 45 45 111.9584 112.6147 111.5463 111.4027 125.9981 115.8626 118.1157 125.3146 115.9888 118.6932 126.3331 116.8495 116.8171 106.6291 111.0007 112.7473 109.1881 110.973 106.3115 111.7468 108.8537 109.7054 113.3749 110.6648 102.0488 110.6362 107.5313 112.76 108.9386 110.6782 106.0803 122.3985 120.9972 116.5615 122.5539 118.9807 118.4631 109.4002 114.8284 109.1374 107.9933 106.9265 108.2627 122.391 115.4424 122.1651 122.1295 115.7293 122.139 123.9302 114.1615 121.9065 119.3538 120.319 120.3268 119.2337 120.7489 120.0162 119.1795 120.7338 120.0854 118.4136 119.3809 122.1853 119.6575 119.6321 120.71 118.957 118.5743 122.4664 119.3546 120.5367 120.1075 113.1852 111.3351 110.1344 107.9318 107.795 106.1492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 3 3 5 5 4 4 6 6 7 7 8 8 9 9 9 30 30 30 31 31 31 13 13 32 32 33 33 9 9 34 34 35 35 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 10 10 16 16 11 11 16 16 2 2 17 17 17 17 39 39 19 19 40 40 20 20 41 41 21 21 29 29 21 21 21 28 28 28 1 1 22 22 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 27 21 21 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 28 28 28 28 17 25 14 30 31 14 30 31 17 34 35 17 34 35 36 37 38 36 37 38 16 23 16 23 16 24 16 24 23 24 23 24 16 32 33 16 32 33 16 32 33 19 20 19 20 19 20 21 22 21 22 21 22 10 23 10 23 11 24 11 24 2 25 2 25 27 39 27 39 26 40 26 40 26 41 26 41 28 29 28 29 1 28 1 28 12 24 12 24 12 23 12 23 27 42 27 42 43 44 45 43 44 45 25 42 25 42 4.1389 -175.3898 136.1044 17.2835 -101.8712 -97.7746 143.4045 24.2498 -60.848 -179.7078 63.7065 172.9537 54.094 -62.4918 52.737 -68.8497 169.4121 179.5212 57.9345 -63.8037 -142.745 36.8163 38.9169 -141.5218 148.904 -30.5588 -31.7296 148.8075 0.567 -179.6538 -179.6262 0.153 168.182 -65.8328 45.0588 -71.8206 54.1645 165.0562 45.0437 171.0288 -78.0795 101.8597 -75.6786 -21.6055 160.8561 -135.5633 46.8983 -40.746 139.8207 77.2574 -102.1759 -166.4786 14.0882 2.9724 -176.5596 -179.3867 1.0813 -2.5567 176.8718 179.7669 -0.8045 -1.0487 178.4448 178.3874 -2.1191 179.9457 0.1701 0.4891 -179.2866 179.3316 -1.0641 -1.1061 178.4983 -179.9791 0.4383 0.5581 -179.0245 -178.1798 3.4177 2.2808 -176.1217 -179.6078 0.9623 0.1678 -179.2621 -179.4103 0.8129 0.9824 -178.7944 179.6765 -0.5467 -0.7382 179.0386 -0.8005 179.603 177.5548 -2.0417 -164.2432 -42.4494 75.0177 17.4169 139.2107 -103.3221 179.7717 -0.63 -0.7963 178.8019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 276 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 18486 LenP2D= 56702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.67D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00261 0.00372 0.00482 0.00557 0.00567 0.00693 0.00701 0.00795 0.01268 0.01527 0.01550 0.01574 0.01641 0.01645 0.01941 0.01959 0.01980 0.02003 0.02067 0.02084 0.02087 0.02106 0.02127 0.02137 0.02159 0.02178 0.02214 0.02898 0.04382 0.04694 0.05113 0.05554 0.05882 0.06746 0.07040 0.07210 0.07326 0.07381 0.08910 0.09059 0.09272 0.09455 0.09715 0.09768 0.11067 0.11777 0.12556 0.15827 0.15899 0.15949 0.15981 0.15988 0.16002 0.16011 0.16014 0.16023 0.16159 0.17828 0.17996 0.19424 0.20404 0.21520 0.22363 0.22582 0.23502 0.23584 0.23983 0.24448 0.24512 0.24660 0.24854 0.24960 0.25000 0.25002 0.25005 0.25039 0.25101 0.25313 0.25896 0.27530 0.27744 0.28343 0.30450 0.31223 0.31485 0.31834 0.31985 0.32177 0.32253 0.32451 0.32642 0.32775 0.32909 0.33005 0.33010 0.33062 0.33267 0.33402 0.33412 0.33641 0.33658 0.33706 0.34148 0.34222 0.34693 0.34793 0.35080 0.35427 0.38450 0.38815 0.40132 0.40264 0.42581 0.43373 0.44443 0.44728 0.45582 0.46028 0.46098 0.47059 0.48107 0.55889 0.67326 0.69485 0.73457 0.96865 0.97312 0.97421 0.97469 0.98154 1.06676 RFO step: Lambda=-7.85907551D-08. 1 2 0.00067933 0.00000028 0.00000008 0.00000003 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 R45 R46 R47 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 3.45623 2.63386 1.99507 2.43479 2.43627 2.43413 2.43757 2.43376 2.43420 2.81747 2.85452 2.80977 2.83053 2.82777 2.81303 2.95401 2.08746 2.10103 2.86218 2.07615 2.07980 2.87480 2.09434 2.09978 2.69725 2.70213 2.70025 2.67094 2.08344 2.10054 2.08467 2.65837 2.65788 2.69230 2.65597 2.06928 2.65295 2.06585 2.65197 2.06558 2.67179 2.85713 2.66387 2.06806 2.08402 2.08838 2.09083 1.83837 1.96833 1.96900 1.96174 2.17697 2.03454 2.07079 2.16635 2.03809 2.07825 2.18282 2.05014 2.05023 1.92567 1.88788 1.92689 1.90690 1.93639 1.87875 1.93299 1.89413 1.90841 1.93608 1.90712 1.88429 1.93825 1.84595 1.94330 1.92024 1.93810 1.87467 2.14745 2.13822 1.99189 2.07852 2.11832 2.08583 1.92025 1.95301 1.91302 1.88604 1.89095 1.89932 2.12736 1.99170 2.16412 2.12327 1.99565 2.16426 2.09683 2.06895 2.11733 2.07365 2.10525 2.10424 2.06235 2.11471 2.10612 2.06152 2.11480 2.10684 2.06230 2.08649 2.13423 2.08065 2.08057 2.12193 2.07565 2.07756 2.12993 2.09709 2.08972 2.09628 1.94406 1.93735 1.92719 1.89989 1.89817 1.85454 0.25433 -2.87400 2.56314 0.47821 -1.57332 -1.47410 2.72416 0.67263 -1.16620 3.03424 1.00325 2.86728 0.78453 -1.24645 0.87637 -1.22049 2.95398 3.12573 1.02887 -1.07985 -2.44943 0.69134 0.73510 -2.40732 2.54053 -0.59779 -0.63340 2.51146 0.00608 3.13826 -3.13548 -0.00330 3.12407 -1.02990 1.02152 -1.08574 1.04347 3.09489 0.98290 3.11211 -1.11965 1.73895 -1.28224 -0.36550 2.89649 -2.44092 0.82108 -0.67559 2.50072 1.36211 -1.74477 -2.84799 0.32832 0.10457 -3.03611 3.13494 -0.00574 -0.09572 3.04228 -3.12676 0.01124 0.04652 -3.10871 -3.12913 -0.00118 3.09085 -0.04013 -0.01588 3.13632 3.13003 -0.01616 -0.01241 3.12458 3.13995 0.00613 0.00171 -3.13210 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0.00009 0.00000 0.00003 0.00001 0.00004 -0.00057 -0.00056 -0.00063 -0.00057 -0.00057 -0.00063 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00007 -0.00017 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00009 0.00000 0.00003 0.00006 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00018 -0.00011 -0.00002 -0.00012 -0.00007 -0.00001 0.00007 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00008 -0.00015 0.00009 -0.00011 0.00011 -0.00003 -0.00011 -0.00002 0.00017 -0.00005 0.00002 -0.00001 0.00014 -0.00002 -0.00004 -0.00007 0.00003 -0.00006 0.00010 -0.00014 0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00005 0.00003 0.00000 0.00001 0.00007 -0.00002 -0.00005 -0.00005 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00003 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-0.00001 0.00000 -0.00004 -0.00001 -0.00009 -0.00002 0.00001 -0.00007 0.00000 -0.00001 -0.00001 -0.00002 3.45620 2.63380 1.99490 2.43479 2.43624 2.43414 2.43755 2.43374 2.43418 2.81747 2.85456 2.80979 2.83049 2.82771 2.81301 2.95392 2.08746 2.10106 2.86224 2.07614 2.07981 2.87484 2.09434 2.09980 2.69725 2.70210 2.70022 2.67094 2.08343 2.10055 2.08466 2.65838 2.65786 2.69231 2.65596 2.06928 2.65294 2.06586 2.65197 2.06559 2.67175 2.85711 2.66388 2.06807 2.08402 2.08839 2.09085 1.83819 1.96822 1.96898 1.96163 2.17691 2.03454 2.07086 2.16638 2.03811 2.07820 2.18281 2.05014 2.05023 1.92575 1.88773 1.92698 1.90679 1.93651 1.87872 1.93288 1.89411 1.90858 1.93604 1.90714 1.88428 1.93839 1.84593 1.94326 1.92017 1.93813 1.87461 2.14755 2.13809 1.99193 2.07856 2.11831 2.08580 1.92029 1.95298 1.91298 1.88607 1.89094 1.89932 2.12744 1.99168 2.16407 2.12322 1.99568 2.16427 2.09683 2.06891 2.11737 2.07367 2.10523 2.10424 2.06238 2.11469 2.10611 2.06150 2.11481 2.10685 2.06229 2.08645 2.13428 2.08065 2.08057 2.12193 2.07565 2.07757 2.12993 2.09709 2.08972 2.09629 1.94409 1.93734 1.92723 1.89990 1.89818 1.85445 0.25403 -2.87415 2.56272 0.47796 -1.57348 -1.47480 2.72363 0.67219 -1.16678 3.03368 1.00279 2.86693 0.78420 -1.24668 0.87665 -1.22027 2.95425 3.12573 1.02881 -1.07986 -2.44957 0.69112 0.73497 -2.40752 2.54030 -0.59806 -0.63374 2.51108 0.00615 3.13831 -3.13537 -0.00322 3.12467 -1.02944 1.02206 -1.08535 1.04373 3.09522 0.98326 3.11233 -1.11936 1.73882 -1.28232 -0.36550 2.89654 -2.44089 0.82116 -0.67548 2.50100 1.36224 -1.74446 -2.84796 0.32853 0.10455 -3.03606 3.13486 -0.00574 -0.09584 3.04220 -3.12684 0.01121 0.04676 -3.10862 -3.12907 -0.00126 3.09076 -0.04025 -0.01580 3.13638 3.13013 -0.01607 -0.01238 3.12460 3.14004 0.00623 0.00176 -3.13205 -3.13900 0.02162 0.01616 -3.10640 -3.13361 0.01827 -0.00259 -3.13390 -3.12482 0.02645 0.02136 -3.11056 3.12986 -0.02140 -0.01948 3.11244 -0.01396 -3.14106 3.10805 -0.01905 -3.14114 -1.02097 1.03101 0.02030 2.14047 -2.09074 -3.13444 -0.00740 -0.00315 3.12390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.002861 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.637826e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 6 7 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 22 22 23 23 24 24 25 25 27 28 29 29 29 27 21 46 10 11 10 11 12 12 13 15 18 19 20 26 14 30 31 16 32 33 17 34 35 19 20 21 22 36 37 38 23 24 25 27 39 26 40 26 41 28 29 28 42 43 44 45 1.829 1.3938 1.0557 1.2884 1.2892 1.2881 1.2899 1.2879 1.2881 1.4909 1.5105 1.4869 1.4979 1.4964 1.4886 1.5632 1.1046 1.1118 1.5146 1.0986 1.1006 1.5213 1.1083 1.1112 1.4273 1.4299 1.4289 1.4134 1.1025 1.1116 1.1032 1.4067 1.4065 1.4247 1.4055 1.095 1.4039 1.0932 1.4034 1.0931 1.4138 1.5119 1.4097 1.0944 1.1028 1.1051 1.1064 -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 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 21 13 13 15 3 3 5 4 4 6 7 7 8 9 9 9 14 14 30 13 13 13 16 16 32 9 9 9 17 17 34 14 14 19 15 15 21 9 9 9 36 36 37 10 10 16 11 11 16 2 2 17 17 17 27 19 19 26 20 20 26 21 21 28 12 12 23 1 1 22 25 25 27 25 25 25 43 43 44 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 46 15 18 18 5 19 19 6 20 20 8 26 26 14 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 19 20 20 21 22 22 36 37 38 37 38 38 16 23 23 16 24 24 17 25 25 27 39 39 26 40 40 26 41 41 28 29 29 23 24 24 22 28 28 27 42 42 43 44 45 44 45 45 105.3308 112.7771 112.8155 112.3997 124.7313 116.5708 118.6475 124.1226 116.7741 119.0751 125.0664 117.4641 117.4695 110.3329 108.1676 110.4029 109.2572 110.9471 107.6446 110.7519 108.5254 109.3441 110.9295 109.2699 107.9619 111.0534 105.765 111.3431 110.0216 111.0451 107.4106 123.0401 122.511 114.1272 119.0906 121.3706 119.5093 110.0222 111.899 109.6082 108.0619 108.3434 108.8229 121.889 114.1159 123.9951 121.6544 114.3423 124.003 120.1393 118.5419 121.3143 118.8114 120.6217 120.5641 118.1639 121.1639 120.6717 118.1163 121.1692 120.713 118.1613 119.5471 122.2822 119.2123 119.2079 121.5775 118.926 119.0354 122.0361 120.1545 119.7323 120.1081 111.3867 111.0022 110.4196 108.8554 108.7574 106.2572 -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 = 0.0001|-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 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 46 46 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 3 3 5 5 4 4 6 6 7 7 8 8 9 9 9 30 30 30 31 31 31 13 13 32 32 33 33 9 9 34 34 35 35 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 10 10 16 16 11 11 16 16 2 2 17 17 17 17 39 39 19 19 40 40 20 20 41 41 21 21 29 29 21 21 21 28 28 28 1 1 22 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 27 27 27 21 21 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 28 28 28 17 25 14 30 31 14 30 31 17 34 35 17 34 35 36 37 38 36 37 38 16 23 16 23 16 24 16 24 23 24 23 24 16 32 33 16 32 33 16 32 33 19 20 19 20 19 20 21 22 21 22 21 22 10 23 10 23 11 24 11 24 2 25 2 25 27 39 27 39 26 40 26 40 26 41 26 41 28 29 28 29 1 28 1 28 12 24 12 24 12 23 12 23 27 42 27 42 43 44 45 43 44 45 25 42 25 14.5719 -164.6681 146.8572 27.3995 -90.1444 -84.4595 156.0828 38.5389 -66.8184 173.8492 57.4822 164.2828 44.9504 -71.4166 50.2123 -69.9291 169.2507 179.091 58.9496 -61.8706 -140.3418 39.6107 42.118 -137.9295 145.5618 -34.2509 -36.2912 143.8961 0.3485 179.8093 -179.6501 -0.1893 178.9963 -59.0088 58.5289 -62.2084 59.7866 177.3242 56.3161 178.311 -64.1513 99.6342 -73.4671 -20.9418 165.9568 -139.8543 47.0444 -38.7085 143.2808 78.043 -99.9677 -163.1779 18.8114 5.9912 -173.9565 179.6191 -0.3287 -5.4843 174.3098 -179.1501 0.644 2.6655 -178.116 -179.2861 -0.0676 177.0928 -2.2995 -0.9097 179.698 179.3376 -0.9259 -0.711 179.0255 179.9058 0.3513 0.0981 -179.4564 -179.8454 1.2437 0.9239 -177.9869 -179.5399 1.0488 -0.1472 -179.5585 -179.0364 1.516 1.2257 -178.2218 179.3272 -1.2253 -1.1162 178.3314 -0.8005 -179.9707 178.0788 -1.0915 -179.9718 -58.4967 59.0779 1.164 122.6391 -119.7863 -179.5904 -0.4233 -0.1797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.848904 0.000000 6.288848 5.208272 0.000000 10.120217 7.113635 6.844744 0.000000 6.638271 3.526494 2.164767 6.457555 0.000000 9.494055 5.434569 6.402946 2.161096 5.362449 0.000000 10.525709 9.109237 4.868736 6.178570 6.036617 6.976447 0.000000 11.409386 9.499210 6.203390 4.823201 6.938768 6.092627 2.169115 0.000000 6.313007 2.797025 5.800550 5.084321 4.665568 3.741938 8.617438 8.457382 0.000000 6.625801 4.399082 1.215496 6.040525 1.214099 5.351388 4.998309 6.003156 4.959852 0.000000 9.457578 6.026269 6.012008 1.217041 5.374884 1.215871 6.002544 5.000250 4.261387 5.090299 0.000000 10.496308 8.703830 5.057150 5.026016 5.922931 5.966282 1.215326 1.215539 7.928888 4.938675 4.938981 0.000000 6.250693 3.370639 4.668633 4.200383 3.896746 3.252554 7.173030 7.065006 1.497329 3.873439 3.373600 6.501181 0.000000 7.081421 3.213058 4.075370 4.086365 2.873682 2.767246 6.453827 6.448270 2.441207 3.012938 2.977845 5.810597 1.546624 0.000000 5.195574 2.984311 6.227624 6.343075 5.314284 5.205508 9.521610 9.526385 1.502030 5.604263 5.622533 8.932650 2.495544 3.663041 0.000000 7.708507 4.536598 3.527099 3.550257 2.924344 2.897256 4.991713 4.992358 3.772236 2.548464 2.545173 4.324156 2.511876 1.487511 4.918653 0.000000 3.998450 2.448956 5.400955 7.148518 4.597226 6.007404 9.304979 9.652638 2.474865 4.948387 6.320213 8.896107 2.967925 3.833785 1.507566 4.993384 0.000000 7.579652 4.016490 7.059320 4.694375 5.899876 3.367560 9.268059 8.764772 1.490345 6.153502 4.066474 8.427867 2.470262 3.295449 2.472045 4.471801 3.800458 0.000000 7.496355 4.984178 2.299156 4.674707 2.325481 4.275499 4.129827 4.720810 4.786889 1.492113 3.804597 3.776981 3.485202 2.544493 5.701797 1.415898 5.422380 5.711019 0.000000 8.823778 5.738059 4.661854 2.298598 4.291574 2.330430 4.719996 4.128557 4.462472 3.810838 1.488275 3.776048 3.236240 2.530487 5.716004 1.419692 6.065551 4.749863 2.412052 0.000000 4.484970 1.368203 4.895207 7.450944 3.716215 6.064841 9.106519 9.625950 2.942881 4.353684 6.461633 8.780067 3.342387 3.622218 2.555731 4.806537 1.406236 4.348984 5.078185 6.053491 0.000000 2.689607 3.700404 5.619307 7.966698 5.305017 7.103060 9.636997 10.125938 3.677509 5.462532 7.248187 9.332229 3.894608 4.888273 2.511361 5.822853 1.406784 4.916852 6.041034 6.879071 2.417064 0.000000 8.392527 6.379519 2.732698 4.902345 3.460690 5.018159 2.730391 3.568113 6.055546 2.446461 4.283974 2.495025 4.667389 3.835573 6.962814 2.465656 6.699965 6.868836 1.400960 2.797896 6.420037 7.183722 0.000000 9.609962 6.989716 4.906231 2.706894 5.009698 3.495223 3.567649 2.729120 5.801866 4.288784 2.446984 2.494409 4.485201 3.826794 6.976820 2.468626 7.237032 6.087342 2.799273 1.400909 7.224051 7.910373 2.433396 0.000000 3.990670 2.345423 4.573953 8.472936 3.643407 7.171682 9.210902 10.035015 4.311760 4.302030 7.462785 9.070323 4.448032 4.529164 3.870418 5.467049 2.475669 5.751127 5.375243 6.823943 1.425592 2.830659 6.616029 7.849712 0.000000 9.408555 7.251781 4.104950 4.085308 4.664365 4.693773 2.305286 2.305065 6.476044 3.745699 3.744078 1.485460 5.068923 4.325250 7.514788 2.838697 7.503422 7.019686 2.416380 2.415369 7.370808 8.037506 1.400113 1.399769 7.750071 0.000000 1.727167 4.122488 5.356969 8.914034 5.253013 8.045803 9.752468 10.524361 4.800671 5.426869 8.136452 9.616955 4.848074 5.573082 3.786501 6.369961 2.413037 6.149095 6.294431 7.556831 2.757858 1.388677 7.368092 8.483734 2.412057 8.392693 0.000000 2.695909 3.622445 4.840562 9.155640 4.508149 8.092858 9.547139 10.485342 5.076973 4.889090 8.246361 9.495343 5.095867 5.437570 4.338936 6.224107 2.831620 6.518869 5.995981 7.543852 2.420166 2.446833 7.104613 8.464604 1.391691 8.263381 1.402636 0.000000 5.214617 2.717195 4.602884 9.016366 3.369298 7.568885 9.259233 10.228507 5.214303 4.284036 7.912981 9.208575 5.293231 4.944260 5.068500 5.772351 3.820892 6.599970 5.521346 7.176376 2.515640 4.317324 6.714673 8.141847 1.488122 7.931235 3.795456 2.521426 0.000000 5.268170 3.458201 4.077977 4.948959 3.690982 4.267439 7.044131 7.200481 2.162658 3.524524 4.201521 6.520561 1.113553 2.182693 2.524112 2.859782 2.519762 3.359780 3.412843 3.764734 3.011105 3.131919 4.552642 4.827315 3.897873 5.148014 3.966711 4.304960 4.892528 0.000000 6.882757 4.456871 5.215260 3.375106 4.718981 2.915576 6.978823 6.592354 2.181279 4.486492 2.796759 6.186959 1.109578 2.202655 3.134177 2.680309 3.849708 2.549751 3.773974 2.907627 4.407851 4.605970 4.723808 4.062051 5.501953 4.834775 5.636510 6.036714 6.380288 1.779104 0.000000 6.636525 2.385103 3.700139 5.188885 2.084572 3.749474 6.837426 7.131164 2.721339 2.616927 4.052610 6.358652 2.185333 1.122988 3.685360 2.190727 3.478720 3.847598 2.728648 3.465780 2.889120 4.567154 4.122161 4.647500 3.630105 4.896605 5.048257 4.674103 3.871289 2.470773 3.114284 0.000000 7.970188 3.410425 5.055440 3.931935 3.591815 2.123428 7.053659 6.818624 2.563436 3.915289 2.759666 6.309918 2.195434 1.121623 3.989585 2.155993 4.412540 2.995105 3.361890 2.769919 4.147568 5.620530 4.554651 4.132663 5.175809 4.849474 6.392334 6.222110 5.468546 3.100773 2.669836 1.744992 0.000000 5.713371 3.197023 7.187909 7.050431 6.079841 5.741039 10.545534 10.497415 2.125106 6.514349 6.327695 9.930279 3.438167 4.446773 1.117481 5.807494 2.148269 2.646299 6.652505 6.571937 2.978298 3.113254 7.952594 7.886594 4.292726 8.491212 4.328043 4.825531 5.408604 3.611924 4.042353 4.392666 4.554047 0.000000 5.112024 4.055253 6.623840 6.337192 6.020447 5.542259 9.652726 9.568826 2.188143 6.118518 5.802482 9.039983 2.828204 4.251686 1.112879 5.315934 2.167058 2.792097 6.095583 5.953356 3.456831 2.603935 7.240070 7.122708 4.633576 7.689799 3.985583 4.831347 5.943613 2.715073 3.126390 4.461851 4.657845 1.782187 0.000000 8.402819 4.380972 7.041511 3.926635 5.803419 2.385134 8.792513 8.142126 2.131374 6.038249 3.250907 7.883496 2.658426 3.035422 3.428724 4.054368 4.599890 1.107050 5.405117 4.121703 4.929914 5.772805 6.487366 5.455279 6.281480 6.498055 6.925536 7.161996 6.951791 3.725616 2.589325 3.749454 2.448791 3.668278 3.796626 0.000000 7.677733 4.917361 7.525700 4.623519 6.625722 3.777489 9.469707 8.841538 2.192902 6.719317 4.260011 8.590933 2.862590 3.970643 2.778929 4.945704 4.212934 1.100271 6.175530 5.039944 5.025333 5.097411 7.221198 6.271034 6.401074 7.254560 6.415893 6.990074 7.391028 3.610004 2.572921 4.646773 3.818834 3.012793 2.644952 1.785689 0.000000 7.929101 4.092860 7.850741 5.638650 6.509537 4.142486 10.273417 9.788002 2.124627 6.918836 4.997165 9.443894 3.412401 4.096922 2.741189 5.387833 4.076836 1.102524 6.602021 5.726512 4.548671 5.243726 7.817834 7.088327 5.971717 8.018677 6.469083 6.797182 6.770946 4.226960 3.634523 4.454096 3.657188 2.441921 3.188597 1.775341 1.785063 0.000000 2.833181 4.608039 6.316504 8.048020 6.178490 7.389494 10.011340 10.372757 4.001303 6.203375 7.470823 9.657300 4.217743 5.441328 2.713794 6.311862 2.171227 5.025292 6.614046 7.213764 3.411796 1.089702 7.676176 8.206436 3.920148 8.407737 2.155004 3.428878 5.406814 3.475545 4.705663 5.310611 6.156692 3.280022 2.347324 5.957955 4.971403 5.374766 0.000000 8.469807 6.939434 2.480810 5.977673 3.715967 6.110088 2.426143 3.912045 6.900261 2.637611 5.389631 2.709093 5.528069 4.726585 7.682975 3.466713 7.238649 7.824953 2.184209 3.903927 6.882790 7.587628 1.106119 3.433693 6.857351 2.175607 7.579954 7.228660 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3.6420 -206.0149 -180.7323 -180.7114 -8.7535 3.3481 -7.5061 -16.8620 8.4206 8.4415 -8.7535 3.3481 -7.5061 -62.1674 -49.8955 -28.6050 30.1339 -66.2831 -82.2863 -77.1286 -24.5665 -23.6423 -10.6462 -13569.2413 -4205.5741 -1795.2946 -55.4684 -381.9048 -347.1884 -267.2734 -504.4361 -242.4115 -2783.1505 -2384.5758 -985.3115 -206.7728 -157.3266 -151.1768 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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.017332 0.000000 6.483793 5.035793 0.000000 10.047489 7.317664 6.928657 0.000000 7.379530 3.711974 2.282606 6.601365 0.000000 9.907140 5.880122 6.549310 2.278526 5.493306 0.000000 10.295268 9.155207 4.902809 6.286238 6.093470 7.091649 0.000000 11.181701 9.638682 6.310499 4.861175 7.053337 6.148775 2.285639 0.000000 6.491905 2.584783 5.698060 5.303542 4.720410 4.145239 8.685080 8.589078 0.000000 7.035359 4.386131 1.288433 6.098786 1.288089 5.438261 5.013969 6.068319 4.910829 0.000000 9.578212 6.278472 6.071443 1.289219 5.461015 1.289905 6.068682 5.017632 4.503213 5.105140 0.000000 10.271375 8.753218 5.090274 5.061165 5.964024 6.007095 1.287888 1.288124 7.979577 4.930788 4.932298 0.000000 6.532624 3.264625 4.691999 4.230428 4.027484 3.418154 7.230798 7.124034 1.490942 3.899083 3.415722 6.508305 0.000000 7.513263 3.369128 4.146294 4.175694 2.969020 2.886108 6.562451 6.561222 2.507222 3.047298 3.031702 5.867535 1.563197 0.000000 5.349291 2.871649 6.146656 6.345167 5.543310 5.519675 9.446886 9.474244 1.510549 5.632154 5.717826 8.829933 2.499698 3.790219 0.000000 7.972773 4.657695 3.597998 3.621086 2.991266 2.966175 5.080179 5.081377 3.843646 2.557272 2.555312 4.356520 2.532864 1.514600 4.968723 0.000000 4.109683 2.446298 5.331555 7.169984 4.993404 6.397393 9.195002 9.582835 2.499418 5.063264 6.458783 8.774870 3.050932 4.095326 1.521280 5.123045 0.000000 7.793507 3.690101 6.982454 5.122288 5.810044 3.773967 9.487525 9.075034 1.486868 6.068747 4.427240 8.635408 2.480504 3.233352 2.490837 4.540660 3.813960 0.000000 7.720709 5.036521 2.372783 4.723980 2.398475 4.344854 4.174486 4.786753 4.794721 1.497851 3.803932 3.775822 3.501075 2.586241 5.702624 1.427326 5.484288 5.734552 0.000000 8.918662 5.906938 4.709633 2.374734 4.357967 2.403961 4.785243 4.174123 4.608304 3.807497 1.496392 3.774799 3.261315 2.581984 5.748254 1.429904 6.139718 4.984121 2.398000 0.000000 4.623603 1.393781 4.779712 7.617979 4.100303 6.543508 9.087379 9.691894 2.899899 4.456043 6.712728 8.769864 3.406151 3.917617 2.543582 4.995736 1.428909 4.245197 5.185546 6.227758 0.000000 2.794122 3.729763 5.625600 7.867535 5.815382 7.431956 9.432792 9.930513 3.742898 5.662145 7.304858 9.111813 4.028282 5.170823 2.559421 5.951384 1.413400 5.006593 6.118247 6.893082 2.455416 0.000000 8.418680 6.408620 2.777350 4.961365 3.509726 5.093431 2.768957 3.642785 6.070532 2.438103 4.294876 2.495320 4.683738 3.893219 6.909281 2.502300 6.663144 6.961075 1.406747 2.801805 6.448086 7.118944 0.000000 9.556355 7.128497 4.963656 2.754568 5.083185 3.543090 3.642003 2.768801 5.923128 4.297452 2.439761 2.494821 4.505920 3.890846 6.950696 2.504446 7.226686 6.344730 2.803269 1.406490 7.332157 7.812801 2.450233 0.000000 4.123940 2.422803 4.534967 8.668980 4.194843 7.679946 9.224745 10.141429 4.286922 4.532614 7.748698 9.104293 4.567589 4.889049 3.865933 5.732360 2.487503 5.659768 5.576022 7.049899 1.424703 2.865593 6.714286 8.007902 0.000000 9.316214 7.319120 4.147622 4.129936 4.714064 4.743484 2.375479 2.375742 6.531772 3.738234 3.738057 1.488591 5.077180 4.379148 7.445621 2.867974 7.438392 7.199975 2.411245 2.409980 7.406331 7.899917 1.403879 1.403361 7.841458 0.000000 1.828961 4.188418 5.418216 8.876740 5.871530 8.432122 9.571695 10.372358 4.863632 5.716108 8.253075 9.437299 5.023914 5.921065 3.835176 6.569829 2.426473 6.219408 6.446058 7.633774 2.794664 1.405478 7.360116 8.445089 2.447132 8.308345 0.000000 2.799091 3.702886 4.893624 9.247653 5.157057 8.553992 9.474791 10.477842 5.095193 5.204846 8.461639 9.438839 5.259555 5.815535 4.355026 6.484274 2.834814 6.504513 6.207926 7.714376 2.435176 2.462605 7.176912 8.543139 1.413848 8.287810 1.409660 0.000000 5.356781 2.837835 4.573193 9.371013 3.897696 8.168094 9.419565 10.516301 5.190314 4.537329 8.325129 9.404918 5.427549 5.334471 5.078223 6.119437 3.861977 6.471711 5.806908 7.526638 2.537755 4.376739 6.928741 8.452921 1.511929 8.169639 3.849115 2.562865 0.000000 5.566169 3.295395 4.053718 4.820399 3.867688 4.352164 6.937824 7.084278 2.114275 3.529012 4.112175 6.359530 1.104637 2.191531 2.510571 2.790758 2.559379 3.380416 3.339551 3.645472 3.009811 3.266093 4.439990 4.682779 3.970139 4.997499 4.144010 4.448346 4.967463 0.000000 7.078714 4.330279 5.374806 3.366314 4.909368 2.983926 7.177736 6.749338 2.148213 4.615759 2.803650 6.315436 1.111815 2.218648 3.016796 2.773008 3.827414 2.599529 3.896378 2.984370 4.418872 4.627507 4.867703 4.160484 5.587312 4.957548 5.731766 6.150693 6.516145 1.789103 0.000000 7.209419 2.623609 3.720633 5.256190 2.160577 3.861079 6.883975 7.199872 2.728811 2.610567 4.086290 6.362930 2.177599 1.098650 3.862348 2.165613 3.845386 3.670848 2.720647 3.473687 3.300662 4.974998 4.124142 4.666366 4.120592 4.898044 5.532392 5.189109 4.360288 2.502433 3.108154 0.000000 8.452097 3.795776 5.129573 4.006553 3.677211 2.200125 7.156245 6.909859 2.738439 3.946842 2.792109 6.352976 2.189662 1.100585 4.209242 2.146054 4.782431 2.944585 3.386139 2.798055 4.599805 5.970643 4.599959 4.175954 5.675026 4.887107 6.812561 6.701272 6.030527 3.095638 2.573520 1.778788 0.000000 5.845107 3.110483 7.089495 7.102107 6.285507 6.096424 10.498986 10.485814 2.102313 6.531956 6.469377 9.861815 3.413152 4.562081 1.108278 5.868560 2.167271 2.570623 6.662414 6.639124 2.973390 3.150683 7.917949 7.900433 4.276810 8.453792 4.358764 4.822566 5.401853 3.579947 3.887367 4.558481 4.793658 0.000000 5.317158 3.937385 6.549675 6.087447 6.232248 5.639812 9.443817 9.323964 2.176735 6.119835 5.676432 8.776451 2.764446 4.267900 1.111155 5.240164 2.182429 2.865685 6.005395 5.803366 3.457154 2.686492 7.077848 6.907189 4.658068 7.466448 4.081417 4.889221 5.977498 2.682881 2.898748 4.556963 4.705594 1.788826 0.000000 8.616310 4.049071 6.953153 4.611764 5.588898 2.920392 9.122891 8.609329 2.132801 5.903528 3.797570 8.218708 2.665595 2.899730 3.445271 4.137522 4.615579 1.102511 5.434677 4.469518 4.826045 5.858898 6.633979 5.852168 6.187779 6.785178 6.994827 7.148219 6.814587 3.727996 2.719776 3.442083 2.268592 3.609816 3.842725 0.000000 7.949916 4.621673 7.533653 4.829528 6.605191 3.907628 9.669242 9.067086 2.163143 6.690871 4.406719 8.746941 2.850937 3.863849 2.768412 4.957947 4.233510 1.111558 6.194732 5.150051 4.952091 5.216296 7.301776 6.421341 6.359289 7.379375 6.536603 7.031304 7.319056 3.668842 2.549437 4.483932 3.627609 2.883368 2.698493 1.791930 0.000000 8.050898 3.719776 7.696443 6.172139 6.376036 4.690710 10.493446 10.142893 2.128058 6.791906 5.462170 9.673679 3.421254 4.078582 2.753151 5.484734 4.040035 1.103159 6.620511 6.019334 4.373602 5.269759 7.904529 7.398203 5.778636 8.221306 6.448651 6.675490 6.527620 4.217405 3.673036 4.301638 3.735423 2.369833 3.283985 1.788301 1.801053 0.000000 2.921959 4.625909 6.338362 7.829015 6.661897 7.635240 9.733613 10.066514 4.096996 6.387262 7.434203 9.348703 4.344487 5.678700 2.786366 6.387321 2.184821 5.186306 6.649342 7.148038 3.454495 1.095014 7.559723 8.015632 3.960509 8.191970 2.177065 3.451779 5.471633 3.619739 4.700666 5.668871 6.436479 3.343079 2.469421 6.109259 5.162413 5.489580 0.000000 8.456671 6.907020 2.510053 6.020787 3.741909 6.171828 2.446114 3.988437 6.865694 2.620330 5.387529 2.712014 5.526734 4.766886 7.590488 3.487811 7.151839 7.866288 2.183043 3.894891 6.844432 7.483541 1.093202 3.439674 6.888632 2.175258 7.526953 7.246472 6.989648 5.137386 5.800820 4.816727 5.535298 8.608191 7.785462 7.591530 8.243145 8.771238 7.972980 0.000000 10.380871 8.060106 6.023894 2.465951 6.160353 3.789498 3.988247 2.446396 6.633373 5.390048 2.624179 2.712060 5.258154 4.762843 7.657201 3.490049 8.063438 6.880537 3.896259 2.182747 8.272171 8.623619 3.439922 1.093060 9.010832 2.175110 9.329834 9.516723 9.507241 5.506262 4.726242 5.624807 4.902811 8.579520 7.509236 6.350306 6.821941 7.949705 8.726963 4.341334 0.000000 2.920138 4.592537 5.149733 10.145642 5.623329 9.484605 9.797881 10.995838 6.156660 5.655488 9.350264 9.898237 6.249080 6.689456 5.449355 7.243028 3.929030 7.574701 6.790573 8.498315 3.432141 3.447308 7.650321 9.233338 2.175166 8.837064 2.175434 1.094370 2.783568 5.401267 7.145145 5.998961 7.601871 5.894688 5.962434 8.183595 8.118980 7.735858 4.345418 7.570053 10.230596 0.000000 5.298007 3.928526 4.834711 10.241208 4.529609 9.142168 9.735256 11.020586 6.210161 5.053987 9.220004 9.855840 6.363686 6.276273 5.992168 6.916603 4.658026 7.530325 6.424952 8.322186 3.461650 4.903847 7.413141 9.141181 2.172140 8.718251 4.079450 2.674608 1.102818 5.792827 7.429512 5.310376 7.029508 6.332342 6.820643 7.891877 8.341500 7.597132 5.978065 7.320116 10.210979 2.436324 0.000000 6.056424 2.790472 5.516087 9.816075 4.481065 8.411243 10.284188 11.282502 5.335513 5.308775 8.727021 10.204541 5.820841 5.698261 5.253952 6.662026 4.208612 6.457422 6.511319 8.061035 2.842420 4.889787 7.715100 9.088793 2.169081 8.913110 4.504632 3.303890 1.105122 5.531124 6.921610 4.698172 6.229783 5.363272 6.250545 6.791787 7.376486 6.336860 5.967669 7.850500 10.125199 3.568322 1.795899 0.000000 6.015435 2.807909 3.815479 8.772603 2.881550 7.529457 8.580763 9.698751 5.059373 3.647780 7.672764 8.573206 5.082765 4.703787 5.250024 5.362927 4.184069 6.320430 4.967829 6.790820 2.837826 4.850345 6.081038 7.673790 2.162723 7.344765 4.470073 3.282393 1.106421 4.696849 6.175169 3.669173 5.393867 5.692580 6.148884 6.496199 7.208702 6.493408 5.922158 6.137068 8.744850 3.547645 1.795856 1.769199 0.000000 6.384050 1.055747 5.301698 6.467878 3.966802 5.008301 8.975940 9.213277 1.607403 4.513449 5.468017 8.435693 2.487293 2.760681 2.264356 4.188273 2.417055 2.646207 4.845637 5.291620 1.958398 3.818449 6.230235 6.591542 3.255856 6.968142 4.585492 4.383451 3.852631 2.798083 3.476662 2.313268 3.051532 2.553695 3.300303 3.019588 3.595833 2.784503 4.531875 6.874482 7.447085 5.362846 4.932473 3.844390 3.728706 0.000000 0.2060378 0.0888619 0.0761965 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= 310 310 310 310 310 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 18389 LenP2D= 56090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.08D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 307 308 308 309 309 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1860.70407699021 -1860.69975939353 0.004317596675 -1842.56267874333 18.137080650202 -1842.56253188918 0.000146854156 -1823.84770653486 18.714825354318 -1669.52295087771 154.324755657152 -1835.74383460983 -166.220883732123 -1814.81809920385 20.925735405981 -1858.32905761574 -43.510958411890 -1842.04092846792 16.288129147817 -1857.93047365560 -15.889545187674 -1857.97580183800 -0.045328182399 -1854.39292437935 3.582877458643 -1861.38167542401 -6.988751044656 -1861.08295183526 0.298723588745 -1858.53211494845 2.550836886815 -1861.40523752164 -2.873122573187 -1861.50997679082 -0.104739269187 -1861.51650255602 -0.006525765193 -1861.52177507017 -0.005272514152 -1861.52270817780 -0.000933107634 -1861.52333580909 -0.000627631288 -1861.52385399088 -0.000518181791 -1861.52406030697 -0.000206316088 -1861.52412183312 -0.000061526152 -1861.52414289197 -0.000021058851 -1861.52414508545 -0.000002193472 -1861.52414613607 -0.000001050626 -1861.52414623481 -0.000000098737 -1861.52414625110 -0.000000016289 -1861.52414625532 -0.000000004222 -1861.52414625800 -0.000000002678 -1861.52414625812 -0.000000000127 -1861.52414625811 0.000000000018 -1861.52414626 34 1.856078676713e+03 -1.038346106936e+04 3.658572712733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. 6.52022716e-02 -1.39409141e+00 -3.24568661e-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 43 44 45 46 17 8 8 8 8 8 8 8 7 7 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 0.017732762 0.020269771 0.039777142 -0.008667492 -0.021115580 -0.024394245 0.005054711 0.079419002 0.060919800 -0.061667103 -0.049090090 0.060479576 0.060162611 -0.016787903 -0.077511796 0.056565801 -0.044083911 -0.068390165 -0.002150121 0.099384400 0.007678526 -0.076324784 -0.061782838 0.016653141 0.001708295 -0.007924249 0.013905185 -0.056529058 -0.048847604 0.014757292 -0.000871525 0.073936786 0.008351423 0.064177557 -0.030856603 -0.020177272 0.005927802 0.002040823 -0.003511646 0.019399865 0.000181426 -0.027388172 0.005169545 -0.005782457 -0.008714006 0.002363596 -0.000797649 -0.010823725 0.000715209 -0.003680138 0.009155468 -0.000951649 0.002572192 -0.016368811 -0.015359045 -0.008944178 0.004885789 -0.002819709 0.019307461 0.003640715 0.005879377 0.013098267 0.003706822 -0.002057727 -0.004249412 -0.000164430 -0.001904120 0.016953105 0.002342551 -0.014124909 -0.009348430 0.003256496 -0.001651955 -0.005998758 -0.000041409 0.015058982 -0.007231331 -0.004955351 -0.006981868 -0.005803122 -0.020522528 0.002094893 0.002340168 0.004038553 -0.003081059 0.003891347 -0.014273794 0.000936941 -0.004972776 -0.003792664 0.001421802 -0.004267240 0.000270407 -0.011124651 -0.005353388 0.011891694 -0.001276669 0.005654002 0.013338444 -0.005625199 0.000112942 0.000264965 -0.001565433 0.000989407 0.000402544 0.001255083 0.000377774 0.001679473 -0.000479782 0.000101151 0.008721442 0.001803233 -0.000771657 0.000236002 -0.000308905 -0.001733359 0.003081773 0.000495912 -0.007619066 -0.000804896 0.006354809 0.004653416 -0.001411881 0.000539789 0.002166065 -0.000254098 0.003024770 0.004107146 0.002974288 -0.000097469 -0.000965197 -0.000679557 -0.000025641 -0.000358838 -0.000836121 -0.002197472 0.006809123 0.008607056 0.099384400 0.024887055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1861.58214176733 -1861.58216409603 -0.000022328692 -1861.58215983292 0.000004263102 -1861.58216428703 -0.000004454105 -1861.58216439258 -0.000000105556 -1861.58216442929 -0.000000036705 -1861.58216444085 -0.000000011562 -1861.58216444266 -0.000000001813 -1861.58216444278 -0.000000000111 -1861.58216444288 -0.000000000104 -1861.58216444 10 1.854129931247e+03 -1.026875328476e+04 3.602428154850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. (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 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-0.271241 -0.265587 -0.261317 -0.231536 -0.225538 -0.190729 -0.182163 -0.177617 -0.170975 -0.105808 -0.093961 -0.050305 -0.036043 -0.013493 -0.012845 0.018252 0.030852 0.034329 0.037875 0.054643 0.065933 0.071627 0.077311 0.080130 0.086881 0.094083 0.098623 0.101907 0.103981 0.110657 0.113123 0.116789 0.120085 0.122311 0.131236 0.134584 0.141786 0.147570 0.152057 0.152961 0.162394 0.168639 0.170217 0.172487 0.175578 0.179122 0.187517 0.190506 0.195480 0.196680 0.203839 0.211699 0.216393 0.220213 0.228601 0.232455 0.239657 0.247222 0.250825 0.255857 0.258836 0.272285 0.274716 0.278689 0.279854 0.280473 0.284294 0.298665 0.301525 0.302983 0.309744 0.319152 0.320485 0.322731 0.326378 0.331112 0.338312 0.340995 0.351788 0.354032 0.357974 0.364521 0.373324 0.376203 0.384932 0.392760 0.395078 0.397626 0.409315 0.414775 0.422034 0.427295 0.428448 0.440404 0.448898 0.462326 0.469002 0.471900 0.486138 0.496904 0.498637 0.500691 0.510778 0.518278 0.525460 0.527463 0.532790 0.537377 0.543659 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326 327 328 329 330 331 332 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22403 0.97456 1.01037 1.08655 0.92914 1.80061 1.79911 1.78788 0.22803 0.22771 0.22853 0.89008 0.87568 0.73328 0.94675 0.90081 0.68835 1.13231 0.85941 0.94286 0.91994 1.19409 1.14849 1.10680 0.44168 0.31904 0.35725 1.13279 0.85877 0.99601 0.93385 1.19196 0.96122 1.12216 0.39109 0.24183 0.32988 1.13279 0.85877 0.99510 0.93423 1.00259 1.29101 0.98376 0.31247 0.39745 0.25892 1.13279 0.85876 0.99475 0.93943 1.11029 1.25574 0.91086 0.34228 0.40431 0.21999 1.13277 0.85880 0.99229 0.93524 1.03924 1.24683 0.99752 0.33242 0.38011 0.26900 1.13278 0.85878 0.99486 0.92976 1.32316 0.87211 1.08487 0.43172 0.17524 0.37413 1.13278 0.85878 0.99474 0.92960 1.04077 1.20452 1.03511 0.28051 0.35401 0.34775 1.15941 0.83092 0.81825 0.79165 0.92888 0.96783 1.10817 0.13462 0.17225 0.33670 1.15966 0.83049 0.89118 0.66556 0.98457 0.97178 0.95228 0.24188 0.17159 0.12732 1.15967 0.83049 0.89137 0.66697 0.96310 0.99768 0.94587 0.25339 0.17752 0.11128 1.15965 0.83047 0.89479 0.63960 0.98441 0.95740 0.97063 0.17556 0.07835 0.28556 1.17434 0.81414 0.72927 0.65533 0.82343 0.91550 0.88170 0.05081 0.18439 0.12363 1.17418 0.81406 0.71561 0.73095 0.85988 0.94682 0.89661 0.11262 0.22596 0.12357 1.17433 0.81408 0.72736 0.69136 0.83452 0.91380 0.88489 0.12955 0.12675 0.21969 1.17444 0.81378 0.76033 0.41445 0.90339 0.90086 0.75585 -0.09444 -0.09254 0.13601 1.17429 0.81399 0.74455 0.38291 0.83395 0.87032 0.90993 0.21016 -0.07586 -0.21896 1.17427 0.81431 0.73380 0.70525 0.95795 0.77947 0.94325 0.22339 0.08182 0.20501 1.17437 0.81377 0.75944 0.44707 0.83354 0.89050 0.84807 -0.02830 -0.18172 0.16879 1.17436 0.81378 0.75820 0.44334 0.93212 0.77041 0.87229 -0.13878 -0.05737 0.14450 1.17441 0.81375 0.76306 0.41552 0.81588 0.91134 0.81217 0.18458 0.03153 0.11795 1.17434 0.81403 0.74668 0.55125 0.80515 0.89264 0.93115 0.21389 0.10833 0.19774 1.17436 0.81389 0.75660 0.62283 0.87956 0.99182 0.74756 0.21277 0.16616 0.17088 1.17436 0.81389 0.75570 0.62630 0.92875 0.93324 0.75822 0.19893 0.19110 0.16751 1.17438 0.81394 0.75538 0.39464 0.79264 0.88384 0.90905 0.16080 -0.15330 -0.10165 1.17436 0.81393 0.76522 0.38399 0.82615 0.91858 0.84030 -0.08816 -0.27220 0.17634 1.17446 0.81399 0.74472 0.64762 0.84335 0.89942 0.79857 0.21416 0.00124 -0.03952 1.17437 0.81400 0.75053 0.55213 0.80094 0.92604 0.89292 0.22985 0.21050 0.04108 1.17418 0.81430 0.72255 0.73412 0.93841 0.91211 0.88578 0.23866 0.20387 0.16635 0.51245 0.22452 0.51450 0.25100 0.50511 0.18271 0.50529 0.21309 0.51008 0.23477 0.51272 0.25559 0.51156 0.23832 0.50946 0.26865 0.51169 0.24478 0.51221 0.22562 0.49621 0.17103 0.49599 0.17015 0.51188 0.22562 0.51145 0.27598 0.50610 0.25230 0.50386 0.23956 0.43915 0.15238 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 43 44 45 46 Cl O O O O O O O N N 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 -0.075313 -0.421870 -0.159560 -0.167099 -0.169194 -0.184217 -0.177417 -0.178570 -0.248674 0.003698 0.002663 0.023587 -0.352554 -0.600275 -0.516325 0.327866 0.354700 -0.618536 0.274458 0.287158 -0.040188 -0.435197 -0.536441 -0.547981 0.370286 0.461489 -0.098006 -0.392358 -0.790325 0.263031 0.234497 0.312178 0.281615 0.255151 0.231693 0.250126 0.221881 0.243528 0.262167 0.332761 0.333860 0.262497 0.212570 0.241597 0.256573 0.408469 0.00000 1.14855771e-01 -1.64596704e+00 -3.43270688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2919 -4.1836 -0.8725 4.2836 -206.3732 -181.4180 -186.5795 -9.0290 5.0790 -7.0376 -14.9163 10.0389 4.8774 -9.0290 5.0790 -7.0376 -55.5219 -58.0126 -46.0066 48.5533 -68.6904 -105.7977 -72.2983 -30.3481 -34.0876 -13.0066 -13518.0560 -4304.3415 -2208.3206 -38.5425 -294.6651 -417.5278 -282.5498 -466.1422 -293.3798 -2831.0324 -2552.8500 -1081.2017 -280.0167 -136.1207 -173.5167 0 -1861.5821644 8.518E-9 1.642E-5 -11.0898911,7.4636712,3.6262199,-6.7128512,3.7761489,-5.232305 C01 [X(C17H17Cl1N4O7)] 0.1148558 -1.645967 -0.3432707 @ -0.000002971 -0.000004115 -0.000013196 -0.000037603 -0.000035322 0.000025331 0.000004250 0.000015689 0.000006925 0.000007442 0.000016595 -0.000014051 0.000013997 0.000013694 -0.000015024 -0.000004131 0.000014020 -0.000004225 -0.000000072 -0.000006782 0.000007663 0.000010867 0.000002768 0.000004151 0.000001380 -0.000004663 -0.000027308 -0.000033256 -0.000017188 0.000011136 0.000008219 -0.000015903 0.000026599 -0.000014614 -0.000002925 0.000000713 -0.000035187 0.000000828 -0.000023256 0.000037459 -0.000053836 0.000019406 -0.000009582 0.000019645 -0.000018109 -0.000029157 0.000025557 0.000012551 0.000000436 0.000003102 -0.000012057 -0.000008432 -0.000011370 0.000008061 0.000018198 -0.000003627 -0.000001457 0.000000265 -0.000000272 -0.000010381 -0.000006773 -0.000047845 -0.000007633 0.000010808 0.000010902 -0.000011473 -0.000016086 -0.000001627 0.000010988 -0.000000775 -0.000018807 0.000001110 0.000011586 0.000029361 0.000003180 0.000016853 0.000002068 -0.000001271 0.000004256 0.000001955 0.000018909 -0.000007165 -0.000010688 -0.000017785 -0.000000011 0.000004071 0.000008748 0.000006116 -0.000005358 -0.000002652 -0.000006772 -0.000002118 0.000012889 -0.000008408 -0.000000894 -0.000001339 -0.000004920 0.000005937 -0.000004616 0.000005039 0.000001691 0.000001634 -0.000001753 -0.000008495 0.000004413 0.000008161 -0.000001578 -0.000001693 0.000002702 -0.000001581 0.000000070 0.000002408 0.000006341 0.000000156 -0.000000114 -0.000001220 -0.000003548 -0.000000452 -0.000001023 0.000001544 -0.000000578 -0.000002861 0.000006418 -0.000000639 0.000003102 -0.000001305 -0.000003310 0.000001216 -0.000001698 -0.000006267 -0.000000510 -0.000004508 -0.000000609 -0.000000477 -0.000007106 0.000069197 0.000082546 0.000013096 407.65749999999974 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259184 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H17ClN4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.65749999999974 0 1 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4031.inp" -scrdir="/scratch/" chk=000259184-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 000259184 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 35 16 16 16 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 0 0 0 0 2 2 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 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 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| 0.000226 0.000059 0.074097 0.025390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.618832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2950.6129840466 332 776 332 110 110 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 46 46 46 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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.017332 0.000000 6.483793 5.035793 0.000000 10.047489 7.317664 6.928657 0.000000 7.379530 3.711974 2.282606 6.601365 0.000000 9.907139 5.880122 6.549309 2.278526 5.493306 0.000000 10.295268 9.155207 4.902809 6.286238 6.093470 7.091649 0.000000 11.181701 9.638682 6.310499 4.861175 7.053337 6.148774 2.285640 0.000000 6.491906 2.584783 5.698060 5.303541 4.720410 4.145238 8.685080 8.589078 0.000000 7.035359 4.386131 1.288433 6.098786 1.288089 5.438261 5.013969 6.068319 4.910830 0.000000 9.578213 6.278472 6.071444 1.289219 5.461015 1.289905 6.068683 5.017632 4.503214 5.105141 0.000000 10.271376 8.753218 5.090275 5.061166 5.964025 6.007095 1.287888 1.288124 7.979577 4.930788 4.932298 0.000000 6.532624 3.264625 4.691999 4.230428 4.027485 3.418154 7.230798 7.124033 1.490942 3.899084 3.415723 6.508305 0.000000 7.513263 3.369127 4.146294 4.175694 2.969020 2.886108 6.562451 6.561222 2.507222 3.047298 3.031703 5.867536 1.563197 0.000000 5.349290 2.871649 6.146655 6.345167 5.543310 5.519675 9.446886 9.474243 1.510550 5.632154 5.717827 8.829933 2.499698 3.790219 0.000000 7.972774 4.657695 3.597998 3.621086 2.991267 2.966175 5.080179 5.081376 3.843646 2.557272 2.555312 4.356520 2.532864 1.514601 4.968724 0.000000 4.109683 2.446298 5.331555 7.169984 4.993404 6.397393 9.195003 9.582836 2.499419 5.063264 6.458784 8.774870 3.050933 4.095326 1.521280 5.123046 0.000000 7.793506 3.690101 6.982454 5.122288 5.810045 3.773967 9.487526 9.075034 1.486868 6.068747 4.427240 8.635408 2.480505 3.233353 2.490837 4.540661 3.813961 0.000000 7.720708 5.036521 2.372783 4.723980 2.398476 4.344854 4.174486 4.786753 4.794721 1.497851 3.803933 3.775822 3.501075 2.586241 5.702624 1.427326 5.484289 5.734552 0.000000 8.918661 5.906937 4.709632 2.374734 4.357967 2.403962 4.785243 4.174123 4.608303 3.807497 1.496393 3.774799 3.261314 2.581983 5.748253 1.429903 6.139718 4.984121 2.398000 0.000000 4.623603 1.393781 4.779712 7.617979 4.100303 6.543508 9.087379 9.691894 2.899899 4.456043 6.712728 8.769864 3.406151 3.917617 2.543582 4.995737 1.428908 4.245198 5.185546 6.227758 0.000000 2.794122 3.729763 5.625600 7.867535 5.815383 7.431956 9.432793 9.930514 3.742899 5.662145 7.304859 9.111814 4.028282 5.170823 2.559421 5.951384 1.413400 5.006594 6.118247 6.893081 2.455416 0.000000 8.418679 6.408619 2.777350 4.961365 3.509726 5.093430 2.768957 3.642785 6.070531 2.438103 4.294876 2.495321 4.683737 3.893219 6.909280 2.502299 6.663144 6.961074 1.406746 2.801805 6.448086 7.118944 0.000000 9.556355 7.128498 4.963657 2.754568 5.083186 3.543090 3.642003 2.768801 5.923128 4.297453 2.439761 2.494821 4.505920 3.890846 6.950696 2.504446 7.226687 6.344730 2.803269 1.406490 7.332158 7.812801 2.450233 0.000000 4.123940 2.422803 4.534967 8.668980 4.194842 7.679946 9.224745 10.141429 4.286922 4.532613 7.748698 9.104293 4.567589 4.889049 3.865933 5.732360 2.487503 5.659768 5.576022 7.049898 1.424704 2.865594 6.714286 8.007902 0.000000 9.316213 7.319120 4.147621 4.129936 4.714064 4.743484 2.375479 2.375742 6.531772 3.738234 3.738057 1.488591 5.077180 4.379148 7.445621 2.867974 7.438392 7.199975 2.411244 2.409980 7.406331 7.899916 1.403878 1.403361 7.841458 0.000000 1.828961 4.188418 5.418216 8.876740 5.871530 8.432122 9.571695 10.372358 4.863633 5.716109 8.253075 9.437300 5.023914 5.921065 3.835176 6.569830 2.426473 6.219408 6.446058 7.633774 2.794664 1.405478 7.360116 8.445089 2.447132 8.308345 0.000000 2.799091 3.702887 4.893624 9.247653 5.157058 8.553992 9.474791 10.477843 5.095194 5.204846 8.461640 9.438840 5.259555 5.815535 4.355026 6.484275 2.834813 6.504514 6.207926 7.714376 2.435176 2.462606 7.176912 8.543140 1.413848 8.287810 1.409660 0.000000 5.356781 2.837835 4.573193 9.371013 3.897695 8.168093 9.419565 10.516301 5.190314 4.537329 8.325129 9.404919 5.427549 5.334471 5.078223 6.119437 3.861977 6.471711 5.806908 7.526637 2.537755 4.376739 6.928741 8.452921 1.511929 8.169639 3.849115 2.562865 0.000000 5.566169 3.295395 4.053718 4.820398 3.867689 4.352163 6.937824 7.084277 2.114276 3.529012 4.112175 6.359530 1.104636 2.191532 2.510571 2.790758 2.559380 3.380416 3.339551 3.645472 3.009812 3.266093 4.439990 4.682779 3.970139 4.997499 4.144011 4.448347 4.967463 0.000000 7.078713 4.330279 5.374805 3.366314 4.909368 2.983926 7.177736 6.749338 2.148213 4.615758 2.803651 6.315436 1.111814 2.218648 3.016796 2.773008 3.827414 2.599529 3.896377 2.984369 4.418872 4.627507 4.867702 4.160484 5.587312 4.957548 5.731766 6.150694 6.516144 1.789102 0.000000 7.209418 2.623608 3.720633 5.256190 2.160578 3.861079 6.883975 7.199872 2.728811 2.610567 4.086291 6.362931 2.177600 1.098649 3.862348 2.165614 3.845386 3.670848 2.720647 3.473686 3.300661 4.974998 4.124142 4.666366 4.120591 4.898044 5.532392 5.189109 4.360288 2.502433 3.108154 0.000000 8.452097 3.795776 5.129573 4.006553 3.677211 2.200125 7.156244 6.909858 2.738439 3.946842 2.792108 6.352975 2.189663 1.100585 4.209242 2.146054 4.782432 2.944586 3.386139 2.798055 4.599805 5.970643 4.599958 4.175954 5.675025 4.887107 6.812561 6.701272 6.030526 3.095638 2.573520 1.778789 0.000000 5.845107 3.110484 7.089496 7.102107 6.285508 6.096424 10.498986 10.485814 2.102314 6.531956 6.469377 9.861815 3.413152 4.562081 1.108278 5.868560 2.167271 2.570623 6.662414 6.639124 2.973390 3.150683 7.917948 7.900434 4.276810 8.453791 4.358764 4.822566 5.401853 3.579947 3.887367 4.558481 4.793658 0.000000 5.317158 3.937386 6.549675 6.087447 6.232248 5.639812 9.443817 9.323964 2.176736 6.119836 5.676432 8.776451 2.764446 4.267900 1.111155 5.240165 2.182430 2.865685 6.005395 5.803365 3.457155 2.686493 7.077848 6.907189 4.658069 7.466448 4.081418 4.889221 5.977499 2.682881 2.898748 4.556963 4.705594 1.788826 0.000000 8.616310 4.049070 6.953152 4.611764 5.588898 2.920392 9.122891 8.609328 2.132800 5.903528 3.797570 8.218708 2.665595 2.899730 3.445271 4.137522 4.615579 1.102511 5.434677 4.469518 4.826045 5.858898 6.633978 5.852169 6.187778 6.785178 6.994827 7.148219 6.814586 3.727996 2.719777 3.442082 2.268592 3.609816 3.842725 0.000000 7.949916 4.621673 7.533653 4.829528 6.605191 3.907627 9.669242 9.067086 2.163143 6.690872 4.406719 8.746941 2.850938 3.863849 2.768413 4.957947 4.233510 1.111557 6.194732 5.150051 4.952091 5.216296 7.301775 6.421341 6.359290 7.379375 6.536604 7.031304 7.319056 3.668843 2.549437 4.483932 3.627609 2.883369 2.698493 1.791930 0.000000 8.050898 3.719775 7.696443 6.172139 6.376036 4.690711 10.493446 10.142893 2.128057 6.791906 5.462170 9.673679 3.421254 4.078582 2.753151 5.484734 4.040035 1.103159 6.620512 6.019333 4.373601 5.269758 7.904529 7.398203 5.778636 8.221306 6.448651 6.675490 6.527619 4.217405 3.673036 4.301638 3.735424 2.369833 3.283985 1.788302 1.801053 0.000000 2.921959 4.625910 6.338362 7.829015 6.661897 7.635240 9.733613 10.066514 4.096997 6.387262 7.434204 9.348703 4.344486 5.678700 2.786366 6.387322 2.184821 5.186306 6.649342 7.148037 3.454495 1.095014 7.559723 8.015632 3.960509 8.191969 2.177065 3.451779 5.471633 3.619739 4.700666 5.668871 6.436478 3.343079 2.469421 6.109259 5.162413 5.489580 0.000000 8.456671 6.907020 2.510053 6.020788 3.741909 6.171828 2.446114 3.988437 6.865694 2.620331 5.387530 2.712014 5.526735 4.766886 7.590488 3.487811 7.151839 7.866288 2.183043 3.894891 6.844433 7.483542 1.093203 3.439675 6.888632 2.175258 7.526953 7.246472 6.989647 5.137386 5.800820 4.816727 5.535297 8.608191 7.785462 7.591530 8.243145 8.771238 7.972981 0.000000 10.380871 8.060105 6.023894 2.465951 6.160353 3.789499 3.988247 2.446396 6.633373 5.390048 2.624179 2.712059 5.258154 4.762843 7.657201 3.490048 8.063438 6.880536 3.896258 2.182747 8.272171 8.623619 3.439922 1.093060 9.010832 2.175110 9.329834 9.516723 9.507241 5.506262 4.726242 5.624807 4.902811 8.579520 7.509236 6.350306 6.821940 7.949705 8.726962 4.341334 0.000000 2.920138 4.592537 5.149734 10.145642 5.623329 9.484605 9.797882 10.995838 6.156661 5.655489 9.350265 9.898238 6.249080 6.689456 5.449355 7.243029 3.929030 7.574702 6.790573 8.498315 3.432141 3.447307 7.650321 9.233339 2.175166 8.837064 2.175434 1.094370 2.783569 5.401267 7.145145 5.998961 7.601871 5.894688 5.962434 8.183595 8.118980 7.735858 4.345418 7.570054 10.230596 0.000000 5.298007 3.928526 4.834712 10.241209 4.529609 9.142169 9.735257 11.020586 6.210161 5.053987 9.220005 9.855841 6.363686 6.276273 5.992169 6.916604 4.658026 7.530326 6.424952 8.322186 3.461650 4.903847 7.413142 9.141182 2.172140 8.718251 4.079450 2.674608 1.102818 5.792828 7.429512 5.310376 7.029508 6.332342 6.820644 7.891877 8.341501 7.597132 5.978065 7.320117 10.210979 2.436325 0.000000 6.056424 2.790473 5.516088 9.816076 4.481065 8.411243 10.284188 11.282502 5.335513 5.308775 8.727022 10.204542 5.820841 5.698261 5.253952 6.662027 4.208612 6.457423 6.511320 8.061035 2.842420 4.889787 7.715100 9.088794 2.169081 8.913111 4.504631 3.303889 1.105122 5.531125 6.921610 4.698172 6.229783 5.363272 6.250546 6.791787 7.376487 6.336859 5.967669 7.850500 10.125199 3.568322 1.795899 0.000000 6.015435 2.807909 3.815478 8.772603 2.881550 7.529456 8.580763 9.698751 5.059373 3.647779 7.672764 8.573206 5.082765 4.703787 5.250024 5.362927 4.184069 6.320430 4.967829 6.790819 2.837826 4.850345 6.081038 7.673790 2.162723 7.344764 4.470073 3.282393 1.106420 4.696849 6.175169 3.669173 5.393866 5.692581 6.148885 6.496198 7.208702 6.493407 5.922158 6.137068 8.744849 3.547646 1.795857 1.769200 0.000000 6.384049 1.055746 5.301698 6.467878 3.966802 5.008301 8.975940 9.213277 1.607403 4.513448 5.468018 8.435693 2.487293 2.760681 2.264356 4.188273 2.417055 2.646207 4.845637 5.291619 1.958397 3.818449 6.230234 6.591542 3.255856 6.968141 4.585492 4.383450 3.852631 2.798083 3.476662 2.313267 3.051532 2.553696 3.300304 3.019588 3.595834 2.784503 4.531875 6.874481 7.447085 5.362846 4.932473 3.844390 3.728705 0.000000 C17H17ClN4O7 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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,18,14,13,28,22,23,24,15,25,17,27,26,16,19,20,21,1,9,12,10,11,2,7,8,3,5,4,6/E:(7,8)(15,16)(21,22)(24,25)(26,27,28,29)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:46ClOO1O1O1O1O1O1NNNNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s5;s4s6;s7s8;s9;s13;s9;s14;s15;s9;s10s16;s11s16;s2s17;s17;s19;s20;s21;s12s23s24;s1s22;s25s27;s25;s13;s13;s14;s14;s15;s15;s18;s18;s18;s22;s23;s24;s28;s29;s29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2060378 0.0888619 0.0761965 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= 22578 NPrTT= 116099 LenC2= 18389 LenP2D= 56090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.08D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 306 306 307 309 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1860.70032183325 -1860.67424120598 0.026080627268 -1841.89616184832 18.778079357657 -1841.89613140388 0.000030444437 -1825.12194811361 16.774183290278 -1693.03911104235 132.082837071258 -1790.27365933695 -97.234548294601 -1843.64152533932 -53.367866002372 -1846.15526887900 -2.513743539681 -1858.84710654164 -12.691837662638 -1844.21529073581 14.631815805831 -1855.92926076106 -11.713970025254 -1859.84029031665 -3.911029555590 -1859.27414494280 0.566145373851 -1849.05353135933 10.220613583476 -1860.66443947593 -11.610908116604 -1861.19020744746 -0.525767971529 -1860.42995177352 0.760255673936 -1861.48227891682 -1.052327143301 -1861.46541372668 0.016865190143 -1861.37879944447 0.086614282207 -1861.54853494434 -0.169735499863 -1861.57614666127 -0.027611716932 -1861.57956788639 -0.003421225116 -1861.58193534700 -0.002367460618 -1861.58212818804 -0.000192841037 -1861.58216003626 -0.000031848221 -1861.58216595632 -0.000005920064 -1861.58216672633 -0.000000770004 -1861.58216745080 -0.000000724475 -1861.58216761301 -0.000000162202 -1861.58216763597 -0.000000022961 -1861.58216763846 -0.000000002492 -1861.58216763912 -0.000000000664 -1861.58216763918 -0.000000000060 -1861.58216763926 -0.000000000076 -1861.58216764 36 1.854130160362e+03 -1.026875372740e+04 3.602428415353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 2.75D+04 1.57D+02. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.32D+03 8.24D+00. 138 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 4.04D+00 2.62D-01. 138 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 6.63D-03 6.54D-03. 117 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 1.51D-06 9.57D-05. 25 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 1.74D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 3.54D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 697 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 562.932 -13.924 302.500 19.818 -3.945 219.153 1451.251 -78.191 720.244 156.128 20.790 544.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11072.100S 2018-02-21T11:00:45.000+01:00 -100.69875 -18.84589 -18.84529 -18.84215 -18.84063 -18.83746 -18.83740 -18.76775 -14.25578 -14.25047 -14.24886 -14.05524 -10.03299 -10.03212 -10.02770 -10.01724 -9.99715 -9.99687 -9.97131 -9.96675 -9.96412 -9.96179 -9.94913 -9.94442 -9.93075 -9.92297 -9.92260 -9.91676 -9.88620 -9.17776 -7.00347 -6.98975 -6.98956 -1.15528 -1.15078 -1.14824 -0.99978 -0.99601 -0.99400 -0.95458 -0.89115 -0.88556 -0.81592 -0.81146 -0.80713 -0.76147 -0.75058 -0.72586 -0.70922 -0.69599 -0.68968 -0.68073 -0.65182 -0.62834 -0.62387 -0.58179 -0.57553 -0.57223 -0.55142 -0.53824 -0.53703 -0.52916 -0.51737 -0.51174 -0.50786 -0.50185 -0.49607 -0.49289 -0.49097 -0.47796 -0.47541 -0.46977 -0.46119 -0.45844 -0.44914 -0.44266 -0.42201 -0.41520 -0.41453 -0.40521 -0.39822 -0.39230 -0.38570 -0.37916 -0.37538 -0.37276 -0.36434 -0.35221 -0.34592 -0.33996 -0.33541 -0.32445 -0.32055 -0.31813 -0.31243 -0.30714 -0.30516 -0.30312 -0.30155 -0.29944 -0.29164 -0.28900 -0.28009 -0.27486 -0.27124 -0.26560 -0.26131 -0.23153 -0.22553 -0.19072 -0.18216 -0.17761 -0.17097 -0.10580 -0.09396 -0.05031 -0.03604 -0.01349 -0.01285 0.01826 0.03085 0.03433 0.03787 0.05466 0.06594 0.07163 0.07731 0.08016 0.08688 0.09408 0.09862 0.10191 0.10399 0.11066 0.11313 0.11678 0.12009 0.12232 0.13123 0.13459 0.14179 0.14758 0.15205 0.15296 0.16240 0.16865 0.17022 0.17248 0.17559 0.17913 0.18753 0.19051 0.19549 0.19669 0.20385 0.21172 0.21639 0.22022 0.22859 0.23247 0.23966 0.24723 0.25085 0.25588 0.25885 0.27229 0.27473 0.27870 0.27986 0.28048 0.28430 0.29868 0.30153 0.30298 0.30974 0.31916 0.32052 0.32275 0.32640 0.33113 0.33831 0.34100 0.35179 0.35403 0.35797 0.36452 0.37329 0.37621 0.38493 0.39276 0.39507 0.39762 0.40933 0.41475 0.42204 0.42730 0.42847 0.44038 0.44889 0.46233 0.46900 0.47194 0.48615 0.49693 0.49865 0.50070 0.51078 0.51828 0.52544 0.52746 0.53279 0.53737 0.54367 0.54728 0.54767 0.55474 0.56959 0.57996 0.58770 0.59806 0.60416 0.61026 0.62782 0.63097 0.63677 0.64282 0.64530 0.65412 0.66049 0.67014 0.68070 0.69033 0.69770 0.70808 0.71208 0.72761 0.74063 0.74608 0.75658 0.76314 0.76944 0.77923 0.79208 0.79729 0.80476 0.80712 0.81893 0.83318 0.84305 0.86314 0.86888 0.88020 0.89738 0.90723 0.91006 0.92784 0.93943 0.94220 0.96585 0.97735 0.98615 1.00257 1.02103 1.03545 1.03922 1.04940 1.05851 1.06684 1.09125 1.10692 1.11370 1.12449 1.12582 1.14232 1.15073 1.17139 1.18078 1.21673 1.22709 1.24321 1.24493 1.27663 1.28135 1.31219 1.31769 1.33565 1.35736 1.36310 1.37469 1.40823 1.43016 1.50238 1.52317 1.55126 1.58055 1.68387 1.69270 1.73281 1.79343 5.88059 5.91336 5.91456 8.82095 22.22701 22.30112 22.49337 22.50805 22.52406 22.52795 22.56836 22.57985 22.61579 22.62320 22.62991 22.64560 22.65321 22.67508 22.70097 22.71426 22.78684 31.26387 31.31403 31.31613 31.49510 41.41218 41.41821 41.41963 41.49578 41.50195 41.52804 41.58132 217.72393 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 43 44 45 46 Cl O O O O O O O N N 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 -0.075237 -0.421974 -0.159552 -0.167099 -0.169193 -0.184214 -0.177402 -0.178575 -0.248726 0.003694 0.002573 0.023575 -0.352407 -0.600322 -0.516287 0.327886 0.354747 -0.618597 0.274455 0.287398 -0.040077 -0.435089 -0.536595 -0.547897 0.370477 0.461451 -0.098296 -0.392279 -0.790332 0.262984 0.234483 0.312115 0.281646 0.255134 0.231683 0.250129 0.221902 0.243548 0.262130 0.332766 0.333822 0.262418 0.212556 0.241600 0.256557 0.408423 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 25 26 27 28 29 Cl O O O O O O O N N N N C C C C C C C C C C C C C C C C C -0.075237 -0.013551 -0.159552 -0.167099 -0.169193 -0.184214 -0.177402 -0.178575 -0.248726 0.003694 0.002573 0.023575 0.145060 -0.006561 -0.029470 0.327886 0.354747 0.096982 0.274455 0.287398 -0.040077 -0.172959 -0.203829 -0.214075 0.370477 0.461451 -0.098296 -0.129861 -0.079620 0.00000 -4.46771906e-02 1.68440944e+00 -9.06005154e-03 5.62931530e+02 -1.39237790e+01 3.02500282e+02 1.98181155e+01 -3.94496674e+00 2.19152725e+02 -7.7440 -1.2190 0.0006 0.0016 0.0017 4.5515 7.5596 15.4813 26.9880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6253 15.2984 26.9780 34.5795 42.6296 50.7544 54.4973 62.5263 88.9255 95.9070 106.8135 123.7339 134.6169 143.1949 152.6079 165.9088 176.8188 186.6314 198.8942 210.4506 218.0084 242.8475 268.0696 289.4339 303.5355 308.4491 330.7629 332.8703 347.9098 350.6134 361.3172 363.5293 398.1893 410.0821 436.4529 460.8462 483.9911 493.8248 511.8643 518.4557 540.7132 544.8262 557.7531 632.1695 640.2518 647.1905 671.8437 676.7001 706.2710 712.1395 719.0031 740.3751 741.3965 761.2546 778.1066 790.2712 841.4617 851.4944 858.1440 868.6519 877.7134 893.3957 956.3814 959.0841 961.2323 969.2824 993.2576 1011.0841 1024.9977 1030.4046 1049.8064 1077.3229 1095.0306 1097.8349 1110.3030 1130.3457 1139.8353 1172.1169 1191.2175 1197.0349 1203.7398 1204.2764 1211.1842 1213.5846 1219.8400 1253.2507 1256.4148 1280.3795 1300.1830 1313.9096 1344.0963 1357.2983 1360.5430 1367.6042 1372.1113 1381.7048 1396.8505 1401.6071 1413.3587 1416.9000 1435.0961 1437.3239 1448.8299 1453.9978 1459.2219 1466.2007 1474.2563 1478.2997 1481.7068 1497.0842 1510.4348 1584.7399 1591.6805 1601.2271 1616.6601 2464.0271 2940.7349 2942.6158 2950.5604 2981.4775 3012.1806 3046.0868 3057.2348 3058.6764 3060.5021 3095.8725 3104.2327 3125.0873 3147.2265 3157.1946 3187.3256 3188.8673 9.5880 12.0953 8.2990 9.4640 5.5470 13.4668 15.6752 13.0585 6.4080 3.0598 1.1398 4.6677 5.7339 12.9977 5.1298 6.9335 5.8891 3.8191 4.7883 1.2511 3.0243 3.2371 2.8388 4.6876 8.4268 10.9039 4.8359 3.6551 7.0992 9.6589 5.5518 3.8973 6.1276 3.8281 4.6144 3.8035 4.8968 4.2142 3.5574 8.7139 4.5493 4.3057 3.7046 6.7112 5.4678 6.7214 11.9433 10.5810 5.3103 5.3721 6.8205 9.3343 5.6187 4.9140 2.7700 1.8682 3.5411 6.6815 6.7958 1.5334 1.3479 8.8940 1.4241 2.7363 1.6236 2.2085 2.5290 3.0757 2.0698 1.7901 1.5175 1.9866 1.6885 1.2198 2.0372 1.2157 5.6906 1.5668 5.2304 5.2760 3.0920 2.6614 3.2667 6.2033 1.9077 1.4744 1.4861 2.4428 1.2635 1.3258 1.6245 1.9619 5.7825 2.1212 5.6955 6.3829 8.5715 1.3070 2.8787 5.0568 1.4908 1.6726 3.9429 1.0484 1.1596 1.0979 1.0657 1.2136 1.0740 1.3701 1.2802 8.9593 5.7464 7.9078 3.7060 1.0719 1.0643 1.0515 1.0590 1.0370 1.0995 1.0934 1.0845 1.0637 1.0964 1.1003 1.1018 1.1019 1.0927 1.0927 1.0925 1.0934 0.0002 0.0017 0.0036 0.0067 0.0059 0.0204 0.0274 0.0301 0.0299 0.0166 0.0077 0.0421 0.0612 0.1570 0.0704 0.1124 0.1085 0.0784 0.1116 0.0326 0.0847 0.1125 0.1202 0.2314 0.4574 0.6112 0.3117 0.2386 0.5063 0.6996 0.4270 0.3035 0.5724 0.3793 0.5179 0.4759 0.6758 0.6055 0.5492 1.3800 0.7837 0.7530 0.6790 1.5802 1.3206 1.6587 3.1762 2.8548 1.5607 1.6052 2.0774 3.0146 1.8197 1.6778 0.9881 0.6874 1.4773 2.8542 2.9486 0.6817 0.6118 4.1825 0.7675 1.4829 0.8838 1.2225 1.4700 1.8525 1.2812 1.1198 0.9854 1.3584 1.1929 0.8662 1.4797 0.9152 4.3560 1.2683 4.3729 4.4542 2.6397 2.2741 2.8235 5.3829 1.6725 1.3644 1.3822 2.3594 1.2585 1.3485 1.7292 2.1295 6.3065 2.3375 6.3177 7.1795 9.8538 1.5128 3.3881 5.9815 1.8090 2.0358 4.8764 1.3058 1.4548 1.3906 1.3647 1.5626 1.3892 1.8093 1.7208 13.2568 8.5775 11.9457 5.7068 3.8343 5.4229 5.3644 5.4320 5.4309 5.8775 5.9775 5.9720 5.8630 6.0507 6.2135 6.2557 6.3401 6.3769 6.4171 6.5394 6.5512 0.2607 0.1373 0.1542 0.0823 0.5975 0.2925 0.0043 0.5947 6.2638 2.0332 0.3447 3.9388 2.8849 1.9950 1.5711 4.5204 0.9858 4.7524 1.6997 0.4820 0.7354 0.6718 2.1223 2.8182 0.1269 0.0838 0.6591 0.4338 2.5123 0.5123 12.3235 7.5286 1.5737 12.2727 1.1191 0.5224 4.9627 3.6798 5.3638 2.4646 0.4046 12.9349 3.9784 4.2292 5.8742 4.3867 25.4253 17.7165 6.4015 30.1931 3.3206 1.5213 4.9381 5.1159 9.9562 9.2573 29.0753 7.9072 27.1359 13.2380 15.7231 15.7710 3.0759 2.2245 26.6535 9.8560 12.9010 26.5322 6.8457 9.4259 3.3263 47.7667 11.6999 94.8757 9.2424 58.8764 4.7612 30.6052 251.2886 154.7127 58.8383 145.5713 257.0186 378.8911 72.0865 21.2506 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