Gaussian 09 GINC-KIMIK2099 CBGUSER 000156248 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 446.65400959999977 0 1 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28668.inp" -scrdir="/scratch/" chk=000156248.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156248 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 35 19 19 19 16 16 16 16 16 16 16 14 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 0 0 0 0 0 0 0 2 0 0 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 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 R48 R49 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 18 18 18 20 20 21 22 22 23 23 23 24 25 25 26 26 26 27 28 29 29 31 31 31 24 30 30 30 13 14 16 22 19 26 19 29 31 12 12 15 18 19 32 15 17 20 17 21 33 34 35 36 21 37 38 24 25 27 28 30 27 28 39 29 40 41 42 43 44 45 46 47 48 1.7252 1.366 1.3659 1.3649 1.4192 1.3716 1.3611 1.3848 1.3654 1.4312 1.2242 1.4225 1.4208 1.2537 1.2538 1.4221 1.5186 1.5153 1.0982 1.3948 1.3949 1.3948 1.3949 1.395 1.0869 1.0947 1.0945 1.096 1.3949 1.0873 1.0865 1.3949 1.395 1.3948 1.3948 1.4913 1.395 1.3949 1.0869 1.5165 1.0962 1.0954 1.0879 1.0865 1.0962 1.0955 1.0933 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 13 16 19 29 10 10 11 5 5 5 18 18 19 5 5 15 12 12 14 6 6 17 14 14 16 13 13 13 34 34 35 7 7 8 15 15 21 16 16 20 6 6 24 27 27 28 1 1 22 22 22 28 7 7 7 29 29 40 23 23 24 23 23 25 9 9 9 26 26 44 2 2 2 3 3 4 9 9 9 46 46 47 5 6 7 9 12 12 12 13 13 13 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 14 22 26 31 11 15 15 18 19 32 19 32 32 15 17 17 14 20 20 17 21 21 16 33 33 34 35 36 35 36 36 8 13 13 21 37 37 20 38 38 24 25 25 28 30 30 22 27 27 28 39 39 29 40 41 40 41 41 24 42 42 25 43 43 26 44 45 44 45 45 3 4 23 4 23 23 46 47 48 47 48 48 116.886 117.686 115.5462 111.4879 122.1987 118.9036 118.8977 108.1123 108.661 111.719 111.4039 109.1241 107.8485 121.0772 118.9133 120.0095 120.7806 119.2219 119.9975 120.0112 119.9957 119.9931 119.9952 119.3213 120.658 110.6983 111.7821 110.8831 108.3615 106.9202 108.0173 125.7931 109.6767 124.5175 119.9974 120.8312 119.1715 120.0073 120.3161 119.6765 121.268 118.7303 120.0017 119.9965 120.028 119.9755 120.9726 119.0377 119.9897 119.9989 120.9797 119.0184 109.0512 108.5625 109.6146 109.7944 109.9791 109.814 120.0107 119.6534 120.3359 120.0025 121.0817 118.9156 109.0403 108.8853 109.8321 109.6992 109.9723 109.393 105.0988 105.5479 113.6316 105.5606 113.5988 112.6262 108.3273 110.534 110.5455 108.5935 108.5956 110.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 22 22 16 16 26 26 19 19 19 31 31 31 29 29 29 10 10 11 11 5 5 5 19 19 19 32 32 32 5 5 18 18 32 32 5 5 17 17 5 5 15 15 12 12 14 14 6 6 21 21 6 6 17 17 15 15 37 37 6 6 25 25 6 6 24 24 28 28 30 30 27 27 30 30 27 27 27 28 28 28 1 1 22 22 22 22 39 39 7 7 7 40 40 40 41 41 41 5 5 5 5 5 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 13 13 13 14 14 16 16 22 22 19 19 26 26 26 29 29 29 31 31 31 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 18 19 32 15 17 17 21 24 25 8 13 29 40 41 26 44 45 46 47 48 14 20 14 20 34 35 36 34 35 36 34 35 36 7 8 7 8 7 8 12 20 12 20 16 33 16 33 21 37 21 37 14 33 14 33 20 38 20 38 16 38 16 38 1 27 1 27 28 39 28 39 24 42 24 42 25 43 25 43 2 3 4 2 3 4 23 42 23 42 23 43 23 43 9 44 45 9 44 45 9 44 45 120.3623 -118.5909 0.2746 -119.9931 60.012 -45.041 135.0055 120.0045 -59.9883 0.0 -178.7464 179.9956 60.3987 -59.553 179.0264 59.3607 -60.404 179.6759 60.8108 -61.4495 -89.9822 90.0436 90.0012 -89.973 -59.2649 179.8295 59.2345 -178.5922 60.5022 -60.0929 62.4376 -58.468 -179.063 176.5527 -2.2132 -64.4467 116.7874 55.2819 -123.484 0.0148 179.9888 -179.9904 -0.0164 -179.9825 1.8414 0.0226 -178.1535 179.978 -0.0119 0.0035 -179.9864 -179.9694 -1.8181 -0.0159 178.1354 179.9566 -0.0703 0.0031 179.9762 0.0031 -179.9702 179.9931 0.0199 0.0105 -179.9996 -179.9967 -0.0069 179.9731 -0.6542 -0.0198 179.3528 -0.0118 -179.9693 179.9779 0.0203 -0.0149 -179.8757 179.9954 0.1347 -179.9987 -59.9045 60.0448 -0.009 120.0852 -119.9656 -179.9873 -0.0301 0.0227 179.9799 0.0307 179.8945 -179.3542 0.5095 -60.875 58.2854 178.6416 57.9557 177.1161 -62.5277 178.8977 -61.9419 58.4143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 288 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 48 48 48 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= 25200 NPrTT= 129987 LenC2= 19982 LenP2D= 59575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.41D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00114 0.00205 0.00357 0.00451 0.00549 0.00639 0.00917 0.01222 0.01643 0.01742 0.01985 0.02046 0.02053 0.02133 0.02138 0.02154 0.02159 0.02164 0.02171 0.02175 0.02201 0.02227 0.02242 0.02279 0.02314 0.02425 0.02751 0.03019 0.04264 0.04862 0.05331 0.05619 0.05709 0.05785 0.05938 0.06018 0.06083 0.06731 0.08484 0.08998 0.10096 0.10615 0.10666 0.10958 0.11191 0.11499 0.12304 0.13602 0.14484 0.15380 0.15547 0.15890 0.15948 0.15979 0.15997 0.16008 0.16031 0.16053 0.16102 0.16174 0.16510 0.19715 0.20572 0.21773 0.22216 0.22433 0.22814 0.23414 0.23502 0.23960 0.24271 0.24336 0.24494 0.24816 0.24954 0.25000 0.25136 0.25433 0.25680 0.25897 0.26509 0.26964 0.27869 0.28082 0.30265 0.30699 0.31396 0.32010 0.33437 0.33813 0.33885 0.34048 0.34133 0.34155 0.34210 0.34251 0.34295 0.34321 0.34398 0.34456 0.34728 0.35082 0.35150 0.35178 0.35264 0.35629 0.35943 0.37694 0.38700 0.40706 0.41103 0.41795 0.42239 0.42384 0.42654 0.42861 0.43983 0.45386 0.46013 0.46292 0.46444 0.46472 0.46734 0.47152 0.48193 0.49398 0.50555 0.51127 0.51488 0.52128 0.52646 0.55789 0.60798 0.80260 0.81550 0.93274 1.12685 RFO step: Lambda=-4.65934121D-08. 1 2 3 0.00219163 0.00000380 0.00000000 0.00000095 0.00000002 0.00000002 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 R48 R49 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 A80 A81 A82 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 3.41617 2.68020 2.69435 2.67408 2.80247 2.65256 2.66217 2.65826 2.63979 2.81829 2.35901 2.77050 2.77327 2.44383 2.44515 2.78088 2.89800 2.90921 2.08638 2.69836 2.66713 2.67651 2.66514 2.67425 2.06579 2.08195 2.08485 2.08458 2.64915 2.06584 2.06485 2.67841 2.67336 2.67229 2.67167 2.83365 2.65287 2.65704 2.06503 2.87637 2.08586 2.08404 2.06591 2.06627 2.09982 2.10400 2.08062 2.09710 2.09658 2.05000 2.13346 2.05253 1.95319 2.15686 2.05482 2.07124 1.84889 1.92345 1.91308 1.94633 1.92534 1.90611 2.14008 2.06021 2.07580 2.13466 2.04647 2.10195 2.14772 2.01382 2.11918 2.09029 2.05256 2.14033 1.89661 1.92451 1.92641 1.90430 1.90417 1.90757 2.16781 1.89872 2.21643 2.10145 2.06634 2.11532 2.07523 2.08425 2.12370 2.03645 2.15761 2.08533 2.10192 2.09007 2.09063 2.09073 2.08393 2.10853 2.09506 2.11893 2.06917 1.91209 1.90601 1.84350 1.94116 1.92888 1.92955 2.08130 2.10883 2.09302 2.09412 2.12054 2.06842 1.89685 1.92894 1.92324 1.92123 1.90163 1.89185 1.83915 1.86341 1.96375 1.84506 1.97218 1.97000 1.85536 1.94374 1.93990 1.90708 1.91195 1.90500 2.89872 -1.27672 0.82158 -1.62946 1.64138 -0.57235 2.64380 2.69712 -0.53876 0.01521 3.13537 2.00543 -0.12453 -2.19997 3.05511 0.94505 -1.14551 3.12314 1.04755 -1.08069 -2.69036 0.43545 0.47475 -2.68262 -1.07267 3.12409 1.01474 3.11767 1.03124 -1.07810 0.99637 -1.09006 3.08378 2.77648 -0.38730 -1.45844 1.66097 0.67398 -2.48980 0.13586 -2.98946 -3.13608 0.02178 3.05600 -0.08059 0.03878 -3.09782 3.10203 -0.02628 -0.05503 3.09985 -3.13084 0.00550 -0.06819 3.06815 3.10348 -0.03712 0.03511 -3.10549 0.02655 -3.11606 -3.12870 0.01187 -0.07872 3.06191 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-0.00060 -0.00046 -0.00046 -0.00041 -0.00001 0.00004 0.00002 0.00008 -0.00003 -0.00002 0.00007 0.00008 0.00031 0.00036 0.00028 0.00053 0.00058 0.00050 0.00041 0.00046 0.00038 -0.00008 0.00015 -0.00006 -0.00018 0.00011 0.00008 -0.00019 0.00004 0.00005 -0.00009 -0.00001 0.00002 -0.00005 0.00004 0.00004 -0.00012 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00007 -0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00005 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00024 0.00026 0.00006 -0.00008 -0.00003 -0.00002 0.00005 0.00000 0.00003 -0.00009 0.00009 -0.00002 -0.00002 0.00010 -0.00010 0.00002 0.00011 -0.00004 -0.00007 0.00020 -0.00009 -0.00009 0.00006 -0.00013 0.00007 0.00004 0.00001 -0.00007 0.00007 -0.00003 -0.00003 -0.00001 -0.00006 0.00007 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00001 0.00007 0.00002 0.00004 -0.00005 0.00006 -0.00001 -0.00005 -0.00004 0.00007 -0.00003 0.00028 0.00012 -0.00019 -0.00003 -0.00013 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00018 0.00018 0.00014 -0.00007 -0.00001 0.00013 -0.00018 -0.00001 -0.00008 -0.00005 -0.00007 0.00016 -0.00004 0.00008 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00019 -0.00006 -0.00013 0.00057 0.00046 0.00208 0.00179 -0.00070 -0.00083 0.00010 0.00011 -0.00279 -0.00301 -0.00291 -0.00019 -0.00039 -0.00032 0.00126 0.00125 0.00126 -0.00022 -0.00022 -0.00020 -0.00021 -0.00075 -0.00087 -0.00079 -0.00084 -0.00097 -0.00089 -0.00086 -0.00099 -0.00091 0.00107 0.00108 0.00115 0.00116 0.00118 0.00119 -0.00024 -0.00024 -0.00014 -0.00013 0.00032 0.00013 0.00021 0.00002 -0.00004 0.00005 -0.00005 0.00004 -0.00042 -0.00022 -0.00011 0.00009 0.00023 0.00026 -0.00007 -0.00004 0.00014 0.00012 0.00006 0.00003 -0.00015 -0.00019 -0.00002 -0.00006 0.00019 0.00026 0.00004 0.00012 -0.00003 0.00008 0.00028 0.00039 0.00001 -0.00002 -0.00030 -0.00033 -0.00282 -0.00300 -0.00276 -0.00251 -0.00270 -0.00245 0.00001 -0.00009 0.00006 -0.00005 -0.00002 0.00001 -0.00009 -0.00006 0.00073 0.00081 0.00077 0.00105 0.00113 0.00108 0.00087 0.00095 0.00091 3.41609 2.68036 2.69429 2.67390 2.80257 2.65264 2.66198 2.65831 2.63984 2.81820 2.35900 2.77052 2.77322 2.44387 2.44519 2.78077 2.89799 2.90919 2.08639 2.69836 2.66712 2.67655 2.66512 2.67432 2.06577 2.08193 2.08484 2.08460 2.64909 2.06584 2.06485 2.67837 2.67339 2.67225 2.67171 2.83370 2.65291 2.65700 2.06503 2.87638 2.08586 2.08405 2.06590 2.06626 2.09980 2.10402 2.08061 2.09711 2.09659 2.04976 2.13372 2.05259 1.95311 2.15683 2.05480 2.07129 1.84889 1.92349 1.91299 1.94643 1.92532 1.90609 2.14017 2.06011 2.07581 2.13476 2.04643 2.10189 2.14792 2.01373 2.11909 2.09035 2.05243 2.14040 1.89666 1.92452 1.92633 1.90437 1.90414 1.90753 2.16781 1.89866 2.21650 2.10149 2.06632 2.11529 2.07526 2.08424 2.12368 2.03638 2.15760 2.08540 2.10194 2.09011 2.09058 2.09079 2.08392 2.10848 2.09502 2.11901 2.06913 1.91237 1.90614 1.84331 1.94112 1.92875 1.92950 2.08131 2.10885 2.09300 2.09412 2.12036 2.06860 1.89699 1.92887 1.92323 1.92136 1.90146 1.89184 1.83907 1.86335 1.96369 1.84523 1.97214 1.97009 1.85540 1.94375 1.93992 1.90706 1.91193 1.90498 2.89853 -1.27679 0.82145 -1.62888 1.64185 -0.57027 2.64559 2.69642 -0.53960 0.01531 3.13548 2.00264 -0.12754 -2.20288 3.05492 0.94466 -1.14584 3.12440 1.04880 -1.07943 -2.69058 0.43523 0.47455 -2.68282 -1.07342 3.12321 1.01394 3.11683 1.03028 -1.07899 0.99551 -1.09105 3.08287 2.77755 -0.38622 -1.45728 1.66213 0.67516 -2.48861 0.13562 -2.98970 -3.13622 0.02164 3.05633 -0.08046 0.03899 -3.09780 3.10199 -0.02623 -0.05507 3.09989 -3.13126 0.00528 -0.06830 3.06824 3.10371 -0.03686 0.03504 -3.10553 0.02670 -3.11594 -3.12865 0.01190 -0.07887 3.06172 -3.13015 0.01044 -3.06081 0.08861 -0.01615 3.13327 0.00074 3.13402 3.10632 -0.04358 -0.00652 -3.13204 -3.11209 0.04557 2.54862 -1.65446 0.43831 -0.62874 1.45136 -2.73905 3.13784 0.00448 -0.00275 -3.13611 0.01425 3.14025 -3.13495 -0.00895 -1.33452 0.78036 2.85268 0.77459 2.88947 -1.32140 2.92453 -1.24377 0.82854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.009349 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.245822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 18 18 18 20 20 21 22 22 23 23 23 24 25 25 26 26 26 27 28 29 29 31 31 31 24 30 30 30 13 14 16 22 19 26 19 29 31 12 12 15 18 19 32 15 17 20 17 21 33 34 35 36 21 37 38 24 25 27 28 30 27 28 39 29 40 41 42 43 44 45 46 47 48 1.8078 1.4183 1.4258 1.4151 1.483 1.4037 1.4088 1.4067 1.3969 1.4914 1.2483 1.4661 1.4675 1.2932 1.2939 1.4716 1.5336 1.5395 1.1041 1.4279 1.4114 1.4163 1.4103 1.4152 1.0932 1.1017 1.1033 1.1031 1.4019 1.0932 1.0927 1.4174 1.4147 1.4141 1.4138 1.4995 1.4038 1.406 1.0928 1.5221 1.1038 1.1028 1.0932 1.0934 1.1112 1.1134 1.101 1.1097 1.1095 -DE/DX = 0.0|-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 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 A80 A81 A82 13 16 19 29 10 10 11 5 5 5 18 18 19 5 5 15 12 12 14 6 6 17 14 14 16 13 13 13 34 34 35 7 7 8 15 15 21 16 16 20 6 6 24 27 27 28 1 1 22 22 22 28 7 7 7 29 29 40 23 23 24 23 23 25 9 9 9 26 26 44 2 2 2 3 3 4 9 9 9 46 46 47 5 6 7 9 12 12 12 13 13 13 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 14 22 26 31 11 15 15 18 19 32 19 32 32 15 17 17 14 20 20 17 21 21 16 33 33 34 35 36 35 36 36 8 13 13 21 37 37 20 38 38 24 25 25 28 30 30 22 27 27 28 39 39 29 40 41 40 41 41 24 42 42 25 43 43 26 44 45 44 45 45 3 4 23 4 23 23 46 47 48 47 48 48 117.4561 122.2381 117.6014 111.9098 123.5791 117.7327 118.6734 105.9334 110.2058 109.6116 111.5167 110.3137 109.2122 122.6174 118.0415 118.9343 122.3067 117.254 120.4331 123.0554 115.3832 121.4201 119.7647 117.6028 122.6319 108.668 110.2662 110.375 109.1082 109.1008 109.2955 124.2064 108.7886 126.9921 120.4045 118.3923 121.1987 118.902 119.4186 121.6793 116.6798 123.6217 119.4807 120.4313 119.752 119.7842 119.79 119.4002 120.8098 120.0381 121.4059 118.5545 109.5548 109.2066 105.6247 111.22 110.5167 110.555 119.25 120.827 119.9213 119.9842 121.4979 118.5117 108.6814 110.5201 110.1934 110.0786 108.9554 108.3951 105.3756 106.7655 112.5148 105.7144 112.9976 112.8727 106.3042 111.3684 111.148 109.2676 109.5469 109.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 22 22 16 16 26 26 19 19 19 31 31 31 29 29 29 10 10 11 11 5 5 5 19 19 19 32 32 32 5 5 18 18 32 32 5 5 17 17 5 5 15 15 12 12 14 14 6 6 21 21 6 6 17 17 15 15 37 37 6 6 25 25 6 6 24 24 28 28 30 30 27 27 30 30 27 27 27 28 28 28 1 1 22 22 22 22 39 39 7 7 7 40 40 40 41 41 5 5 5 5 5 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 13 13 14 14 16 16 22 22 19 19 26 26 26 29 29 29 31 31 31 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 18 19 32 15 17 17 21 24 25 8 13 29 40 41 26 44 45 46 47 48 14 20 14 20 34 35 36 34 35 36 34 35 36 7 8 7 8 7 8 12 20 12 20 16 33 16 33 21 37 21 37 14 33 14 33 20 38 20 38 16 38 16 38 1 27 1 27 28 39 28 39 24 42 24 42 25 43 25 43 2 3 4 2 3 4 23 42 23 42 23 43 23 43 9 44 45 9 44 45 9 44 166.0845 -73.1509 47.073 -93.3609 94.0444 -32.793 151.4786 154.5335 -30.8687 0.8714 179.6436 114.9029 -7.1352 -126.0492 175.0449 54.1472 -65.6332 178.9429 60.0202 -61.9188 -154.1465 24.9496 27.2012 -153.7027 -61.4595 178.9969 58.1402 178.6295 59.0859 -61.7708 57.0878 -62.4558 176.6874 159.0806 -22.1907 -83.5622 95.1665 38.6164 -142.655 7.7844 -171.2836 -179.6842 1.2478 175.0961 -4.6176 2.2217 -177.492 177.7331 -1.5056 -3.1529 177.6083 -179.3838 0.3148 -3.9068 175.7919 177.8164 -2.1266 2.0117 -177.9313 1.5213 -178.5371 -179.2616 0.68 -4.5102 175.4347 -179.3433 0.6016 -175.3822 5.0619 -0.9276 179.5164 0.0444 179.5619 177.9634 -2.5191 -0.3742 -179.4515 -178.2925 2.6302 146.1868 -94.6214 25.2716 -35.8806 83.3112 -156.7958 179.7842 0.2622 -0.1609 -179.6829 0.8175 179.9222 -179.614 -0.5093 -76.5041 44.6651 163.4024 44.3209 165.4901 -75.7726 167.5133 -71.3175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 446.65400959999977 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.358680 0.000000 5.497242 2.168763 0.000000 5.479124 2.174503 2.174581 0.000000 6.078520 8.113831 7.655565 8.874805 0.000000 3.016015 6.331682 6.340444 6.321153 4.769644 0.000000 6.509712 6.539100 5.575978 7.434962 3.579482 6.348848 0.000000 5.653371 7.849514 6.710528 8.281985 2.684560 5.734517 2.306180 0.000000 7.204856 5.094262 3.923704 6.066375 6.173413 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1.394795 1.394992 2.789678 5.953567 0.000000 4.514897 2.736162 3.467454 3.454012 6.095843 3.670817 5.712820 6.425091 5.541788 8.531242 7.682552 7.502059 5.585191 5.499258 6.277798 4.263539 4.430228 6.672366 5.828538 6.161396 5.229372 2.416080 1.394848 2.789866 1.394906 6.348093 2.415859 0.000000 7.650922 6.463905 5.145599 7.290434 5.974889 8.101365 2.401053 4.207328 1.422466 9.247425 8.627362 8.603715 4.741421 6.846625 8.109678 7.865959 6.702950 5.045018 3.664671 9.094587 8.986896 7.277483 6.256055 6.943624 7.127361 1.516533 6.426845 6.624462 0.000000 5.189225 1.365997 1.365864 1.364916 7.700927 5.665767 6.187252 7.187887 4.922439 10.566006 9.784911 9.600615 6.943621 7.410590 8.416750 6.403222 6.324401 7.997315 6.688067 8.476228 7.544963 4.281187 1.491349 3.782150 3.781607 6.297626 2.500292 2.499677 6.175038 0.000000 8.356756 5.181598 4.219420 6.312967 7.467387 8.700811 4.105651 6.169510 1.420838 10.706026 9.726973 9.861006 6.133122 8.076798 9.253698 8.669129 7.745782 6.394146 5.423458 10.039378 9.774977 7.621829 5.846657 7.303539 7.133708 3.679030 6.433375 6.239570 2.350077 5.271073 0.000000 5.921116 6.281698 6.026725 7.350746 2.091291 4.621558 2.560964 3.123101 4.591056 5.074778 4.218928 4.152314 1.098190 2.454257 3.508293 3.819766 2.676804 2.145892 2.126544 4.442287 4.568872 4.392134 5.155307 4.982329 4.171576 3.916784 5.335529 4.587233 4.764657 6.070670 5.762446 0.000000 3.570457 6.343308 5.796682 6.668142 2.602899 2.641322 3.894100 3.120855 5.652756 5.248523 5.261281 4.593877 2.834481 2.147558 3.396218 2.161711 1.086871 4.324700 3.030380 3.876356 3.405187 2.678757 4.388499 3.078961 3.303560 4.726521 3.939881 4.117441 5.873970 5.665866 6.967741 2.558902 0.000000 8.223221 8.408465 8.333210 9.724895 2.638779 6.566073 3.905155 4.368981 6.169881 4.208679 2.877163 3.384934 2.163240 3.362400 3.682090 5.442543 4.397536 1.094699 3.460008 4.882726 5.645508 6.637961 7.565887 7.393530 6.328655 5.281314 7.826616 6.829238 6.015498 8.406330 7.149573 2.504691 4.672353 0.000000 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8.652260 8.581049 5.247511 2.634901 7.837560 7.152829 9.445494 5.236496 5.235471 4.579061 6.016484 3.876023 3.398312 2.157884 3.402701 7.003573 6.960482 2.150964 1.086471 3.814113 6.427051 5.037655 4.134786 8.907566 6.225528 5.520547 9.910793 7.873650 10.565428 5.557063 4.307249 6.638973 7.749964 7.633723 2.462735 0.000000 4.884790 4.745223 5.536146 5.516251 5.273125 2.635299 6.135535 6.467127 6.807007 7.001573 6.123822 5.936148 5.140003 4.323746 4.702933 2.849500 3.420158 6.153902 5.867315 4.305886 3.397283 2.165182 3.394229 3.407514 1.086869 7.112416 3.876395 2.144276 7.666186 4.642778 7.665688 4.171920 3.668821 6.012346 6.422125 7.114038 5.035167 3.604202 0.000000 5.803266 6.406102 4.839400 6.753518 4.897299 6.611883 2.061277 2.684329 2.632730 8.228674 8.030137 7.705195 4.012775 5.647630 7.020585 6.460912 5.303067 4.881417 2.635322 7.931578 7.690065 5.919165 5.422408 5.425394 6.149981 1.096224 5.159479 5.916223 2.151174 5.724963 3.970183 4.133253 4.333708 5.875882 4.699778 5.142550 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2.161853 3.429245 3.920873 6.652676 6.273797 1.093196 2.178996 5.799469 8.487435 6.966898 6.174426 8.035580 8.230063 7.567870 7.949525 9.946094 7.270513 5.104509 5.012150 6.421642 7.439869 7.183580 0.000000 4.891052 8.628177 8.905558 8.766824 5.339355 2.576151 7.239380 6.376672 6.496560 4.841536 5.735460 4.647867 6.251276 3.942317 3.446379 2.171549 3.444451 7.624714 6.464479 2.183584 1.092672 3.898088 6.637888 4.848576 4.630563 7.922183 6.159064 5.987700 7.690896 8.122834 6.535958 6.108630 4.361418 7.723115 8.412489 7.947642 2.542014 0.000000 4.988986 4.870535 5.265476 5.802633 4.386758 2.774842 4.034976 3.131106 2.574093 6.826980 6.054298 5.799773 4.453361 3.684482 4.533383 2.784680 2.694945 5.876576 3.564485 4.618296 3.864526 2.192396 3.422644 3.447444 1.092764 4.056129 3.925265 2.154054 3.856754 4.673480 3.217089 4.608792 2.533242 6.581441 6.290973 6.073014 5.590232 4.426060 0.000000 8.002381 5.317623 5.333258 6.949896 4.913100 6.214262 2.127360 2.317100 2.580850 8.465899 6.749922 7.193751 4.024929 5.273059 6.441311 5.904942 4.974463 4.736780 2.513326 7.217050 6.985900 5.450454 5.122878 6.331260 4.192953 1.103792 6.203136 3.977518 2.179771 5.534930 4.009723 4.420817 4.328432 5.786431 4.557734 4.810248 8.186683 7.806579 3.697617 0.000000 9.739633 6.739554 6.940093 8.574385 5.620811 7.729242 2.080000 3.591440 3.384204 8.885496 6.911090 7.619961 4.361933 6.178023 7.181389 7.223360 6.230260 4.724871 3.184367 8.100419 8.119326 7.103899 6.856174 8.077632 5.824919 1.102828 7.979581 5.671743 2.170185 7.166919 4.583607 4.518817 5.748151 5.716594 4.142730 5.006601 8.961564 8.983780 5.153936 1.813666 0.000000 2.905163 4.003667 3.461358 2.484540 8.253844 4.569342 8.442007 6.684726 6.803604 10.785228 10.473017 9.963823 8.744984 7.616950 8.514280 5.823623 6.216277 9.879895 7.745387 8.220080 6.953624 3.441323 2.186165 2.167254 3.925919 8.018388 1.093230 3.448829 7.991786 2.743032 7.167576 9.258183 5.665048 10.637502 10.416494 9.600395 9.131207 6.964756 5.018450 7.135677 8.918700 0.000000 5.717097 2.592078 3.306975 4.078300 6.229020 4.634796 4.747887 3.922958 2.678094 9.198754 8.163940 8.098718 5.989861 5.877063 6.898515 5.071889 4.873478 7.158782 4.638891 7.065369 6.243841 3.424260 2.193100 3.909380 2.154124 3.962729 3.453475 1.093421 3.701053 2.755223 3.339391 6.293276 4.287203 8.078896 7.328392 7.179048 8.038463 6.684802 2.450327 3.261167 4.850227 4.365790 0.000000 9.411185 6.756765 7.631460 8.682563 5.795095 7.048688 2.598305 4.423531 2.127493 8.024207 6.371182 6.891154 4.662710 5.837688 6.444576 6.509621 5.902130 5.573006 3.785372 7.066730 7.091341 6.621082 6.809726 7.776163 5.332317 2.170905 7.866797 5.449800 1.111175 7.357924 2.655637 4.278109 5.810074 6.328822 5.179075 6.209866 7.762280 7.792767 4.434765 3.087301 2.590371 8.895337 4.675977 0.000000 9.281590 5.459572 6.428818 7.560389 6.737032 7.367153 3.405689 4.643914 2.125081 9.469617 7.840025 8.289012 5.693276 6.806161 7.635620 7.133987 6.554994 6.536159 4.438653 8.189923 7.956389 6.608403 6.037760 7.520669 5.203680 2.158111 7.288163 4.846029 1.113388 6.248182 2.742680 5.598851 6.204689 7.453973 6.136659 6.928924 8.996583 8.598059 4.594017 2.616948 2.420348 8.216774 3.851387 1.804207 0.000000 6.872665 4.881368 6.303688 6.412918 6.511759 4.896739 4.919990 5.193062 2.067162 8.196591 7.409443 7.271779 6.142708 5.810334 6.262740 4.980774 5.171066 7.544928 5.218039 6.161504 5.537398 4.358236 4.614435 5.324228 3.273634 4.494129 5.441257 3.450211 3.352715 5.401073 1.101014 5.888695 5.225516 8.239131 7.643819 7.995827 6.854347 5.798689 2.762057 4.555844 5.426629 6.415878 3.107480 3.660832 3.708353 0.000000 8.387247 4.924928 6.547734 6.893219 7.445629 6.554949 4.961835 5.739700 2.138229 9.419234 8.307666 8.412801 6.751770 7.014933 7.567751 6.578854 6.519213 7.965247 5.661613 7.676653 7.198326 5.857258 5.447310 6.716836 4.588971 4.134152 6.553407 4.334815 2.713797 5.818735 1.109739 6.480442 6.416176 8.751984 7.816404 8.437203 8.366535 7.545627 4.089321 4.361208 4.792742 7.462166 3.567293 3.011731 2.555794 1.802810 0.000000 8.423215 6.297574 7.646804 8.046206 6.478651 6.090876 4.369197 5.437009 2.135284 7.884860 6.853792 6.951400 5.797471 5.960212 6.264142 5.787056 5.737134 7.083283 5.053403 6.378519 6.139299 5.768235 6.210106 6.899401 4.639490 4.084890 7.097866 4.919686 2.725335 6.929003 1.109461 5.291825 5.900830 7.706141 6.992152 7.730633 6.951544 6.538628 3.817532 4.578676 4.838408 8.111004 4.381541 2.474068 3.173241 1.805695 1.808353 0.000000 0.1736750 0.0845353 0.0652128 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= 334 334 334 334 334 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 25200 NPrTT= 129987 LenC2= 20089 LenP2D= 60315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.89D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 336 336 336 336 336 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2072.35717538554 -2071.81913247360 0.538042911937 -2069.10170726585 2.717425207749 -2072.63406544226 -3.532358176411 -2072.94209710463 -0.308031662361 -2072.86207366619 0.080023438431 -2072.91610038627 -0.054026720079 -2072.99298298317 -0.076882596902 -2072.99642460855 -0.003441625371 -2072.99802811261 -0.001603504062 -2072.99813265263 -0.000104540018 -2072.99814069835 -0.000008045720 -2072.99819420209 -0.000053503742 -2072.99819091091 0.000003291182 -2072.99819563352 -0.000004722613 -2072.99819552653 0.000000106988 -2072.99819595389 -0.000000427363 -2072.99819616805 -0.000000214161 -2072.99819617513 -0.000000007074 -2072.99819617524 -0.000000000112 -2072.99819617527 -0.000000000025 -2072.99819618 21 2.066953116294e+03 -1.161530491440e+04 4.106590773258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363854. IVT= 395286 IEndB= 395286 NGot= 2818572288 MDV= 888201747 LenX= 888201747 LenY= 888077402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53132441e+00 2.86146545e-01 9.90232431e-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 47 48 17 9 9 9 8 8 8 8 8 8 8 7 6 6 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 0.010241895 -0.006580592 -0.036504582 0.001865588 0.002754457 0.042283883 -0.004817083 0.038980163 -0.023562849 -0.030762849 -0.031902060 -0.016319627 0.031604256 -0.000279200 -0.009115327 -0.012830746 -0.033016903 -0.017006066 0.005892585 0.000229957 0.022485191 0.000633042 0.000632482 -0.036860823 0.004714000 -0.027949034 -0.002530490 0.029406241 0.000120721 -0.036442328 -0.008250191 0.016538261 0.048484765 0.007116256 0.007143582 -0.003056173 -0.015339928 0.016425763 0.013154204 -0.011209708 -0.000693624 -0.004912466 -0.012586705 -0.017340157 -0.005060446 0.017902003 0.018517386 0.007965212 -0.004854455 0.001023906 -0.001966528 0.004516236 0.009840795 0.007290543 0.006669546 -0.008508494 0.019887553 0.005285136 -0.006028413 -0.000222336 0.004356282 -0.015487418 0.002940758 0.001957247 0.003247317 0.007468894 -0.000799023 0.002368798 0.005438776 -0.010954406 0.002279226 0.013846670 -0.003777588 0.001348032 0.010502133 -0.023522760 0.009767350 -0.011976854 -0.009799477 0.001316806 -0.005462264 0.003683046 -0.000407626 0.012418664 0.013128071 0.000167381 -0.000931164 0.021385277 -0.006298471 -0.002471306 -0.009900269 -0.002184862 0.008664153 -0.003562961 -0.005323439 0.003365348 -0.003202264 0.002394339 -0.002846494 0.002650391 -0.004352235 0.003924126 -0.005343677 0.001879538 0.001810304 0.002561489 0.002371669 -0.004391460 0.004610259 -0.000188096 0.002324363 -0.001654314 -0.004833081 0.000199095 0.005738944 -0.001420531 0.000824671 -0.001847705 -0.002440676 -0.006081257 0.002050836 0.003388991 -0.006360383 -0.001511059 0.000197262 -0.004892813 -0.002937872 0.001201769 0.003851168 0.004929576 0.011260412 0.003951510 -0.003863723 0.007661420 -0.009653514 -0.001385869 -0.005129251 0.001763081 -0.009196432 0.007577941 -0.003786226 0.001012862 0.009728442 0.007568711 0.048484765 0.013074308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2073.05501212832 -2073.05505619353 -0.000044065207 -2073.05505564640 0.000000547133 -2073.05505633171 -0.000000685312 -2073.05505642801 -0.000000096304 -2073.05505661310 -0.000000185091 -2073.05505662690 -0.000000013802 -2073.05505662723 -0.000000000323 -2073.05505662735 -0.000000000123 -2073.05505662732 0.000000000029 -2073.05505663 10 2.064640593628e+03 -1.159419246891e+04 4.097978249728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363854. IVT= 395286 IEndB= 395286 NGot= 2818572288 MDV= 888201747 LenX= 888201747 LenY= 888077402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723271 -24.311542 -24.309937 -24.303094 -18.845163 -18.828588 -18.805836 -18.805210 -18.804363 -18.794038 -18.784505 -14.217517 -10.159407 -10.049278 -10.013713 -10.012529 -10.008966 -9.994897 -9.990311 -9.986715 -9.979529 -9.976530 -9.961197 -9.960144 -9.953275 -9.952777 -9.945222 -9.944539 -9.942567 -9.940666 -9.905146 -9.202076 -7.028327 -7.014043 -7.013287 -1.192697 -1.119554 -1.114024 -1.111098 -1.030846 -1.029492 -0.987150 -0.962437 -0.956983 -0.951865 -0.843282 -0.826792 -0.794417 -0.763051 -0.749546 -0.737782 -0.726098 -0.703625 -0.702070 -0.675324 -0.648645 -0.637281 -0.612981 -0.602044 -0.598335 -0.581897 -0.574425 -0.558914 -0.539669 -0.524535 -0.521740 -0.519351 -0.516341 -0.502426 -0.488066 -0.484728 -0.475037 -0.468890 -0.468005 -0.463013 -0.448322 -0.439236 -0.437069 -0.432565 -0.428866 -0.424378 -0.421302 -0.414837 -0.412144 -0.404192 -0.400770 -0.396295 -0.394517 -0.393112 -0.390158 -0.383379 -0.378269 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2.935585 3.106965 3.049673 2.689257 2.769373 2.876975 3.142890 3.107497 2.919098 2.899419 2.860645 3.004494 3.274159 3.012533 3.225967 3.153234 2.983413 3.111729 3.019133 3.153080 3.621222 3.041953 3.127211 3.060897 4.919549 5.163173 5.179347 5.161220 5.316489 5.478589 6.016528 5.701560 6.342566 6.452457 16.516299 16.578017 16.514826 34.880601 57.404823 57.407403 57.396676 57.406398 57.400692 57.403979 57.398049 57.405494 57.403494 57.393859 57.395469 57.398942 57.389874 57.395807 57.395947 57.397802 57.400627 57.385307 57.385525 80.066593 105.851728 105.850876 105.846306 105.841735 105.839939 105.839874 105.839560 135.441231 135.438379 135.432276 561.974086 2.064640593628D+03 PT50756.500S 2017-08-31T16:14:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O O O O O O O N C C 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 0.055617 -0.150769 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S 0.74384 1.22400 0.97492 1.00967 1.09445 0.92286 1.80136 1.78381 1.80204 0.22723 0.22881 0.22754 0.90783 0.68233 0.91249 0.91447 0.59682 0.94612 1.13103 0.86124 1.03019 0.91343 1.34005 1.27568 1.29360 0.46005 0.42640 0.43677 1.13105 0.86124 1.03165 0.91312 1.41815 1.33077 1.15511 0.50302 0.45984 0.35906 1.13103 0.86124 1.03052 0.91216 1.28538 1.22365 1.40134 0.42670 0.39823 0.49477 1.13233 0.85938 0.94141 0.91950 1.29222 0.95788 1.18133 0.44358 0.16048 0.37870 1.13226 0.85940 0.94130 0.90105 0.99742 1.19301 1.26366 0.19950 0.35739 0.42062 1.13241 0.85927 0.95064 0.89804 1.04370 1.15976 1.21144 0.24479 0.34163 0.42292 1.13253 0.85914 0.97537 0.86404 1.23091 1.10216 1.04482 0.36630 0.34334 0.32183 1.13238 0.85942 0.94186 0.91915 1.31582 1.01276 1.08090 0.46518 0.25996 0.31296 1.13277 0.85882 0.99169 0.93061 1.03377 1.23623 1.01380 0.28824 0.38152 0.33499 1.13275 0.85884 0.98888 0.93586 1.32662 0.87495 1.08797 0.44275 0.17985 0.37317 1.15965 0.83049 0.89240 0.65136 0.98552 0.95628 0.96876 0.17347 0.08852 0.27482 1.17446 0.81390 0.74704 0.59887 0.84832 0.72183 0.97340 0.05247 0.01157 0.14995 1.17443 0.81386 0.76940 0.33254 0.89204 0.81795 0.82096 0.04492 0.04924 0.02477 1.17432 0.81390 0.75867 0.39891 0.80776 0.88210 0.89993 0.02985 -0.03115 0.03433 1.17447 0.81394 0.77845 0.32031 0.78802 0.84929 0.88923 0.00585 0.03397 -0.02895 1.17429 0.81397 0.74994 0.56631 0.88767 0.86939 0.89185 0.18240 0.09780 0.22302 1.17421 0.81427 0.72770 0.70210 0.91912 0.89470 0.90784 0.20693 0.16592 0.18420 1.17468 0.81383 0.80954 0.25821 0.91004 0.75991 0.75594 0.05468 0.08839 0.11925 1.17439 0.81402 0.75664 0.56461 0.89600 0.85209 0.86464 0.13109 0.08974 0.17931 1.17433 0.81408 0.74878 0.57923 0.87520 0.90510 0.85350 0.08410 0.19162 0.15851 1.17442 0.81392 0.77302 0.28775 0.77352 0.93111 0.83461 0.01130 -0.11143 0.04222 1.17426 0.81406 0.75302 0.40791 0.86210 0.91655 0.85981 -0.04569 -0.16992 0.12474 1.17441 0.81389 0.73414 0.75875 0.91775 0.77854 0.86353 0.10037 -0.01765 0.19889 1.17433 0.81399 0.75383 0.53154 0.90769 0.90232 0.82424 0.11189 0.04360 0.24073 1.17440 0.81411 0.74749 0.63864 0.67597 0.97627 0.94104 0.04608 0.18541 0.10174 1.17436 0.81399 0.75170 0.55904 0.89254 0.91618 0.81274 0.09652 0.11531 0.20766 1.17438 0.81394 0.75431 0.57676 0.88647 0.93900 0.78622 0.09271 0.16058 0.15910 1.17442 0.81422 0.74859 0.59290 0.95173 0.71815 0.91898 0.17152 0.03164 0.09930 1.17489 0.81370 0.81476 0.36128 0.86415 0.70096 0.71641 0.10537 0.10307 0.08722 1.17437 0.81433 0.74851 0.66873 0.92555 0.95419 0.74985 0.17929 0.20630 0.07857 0.50756 0.22869 0.50045 0.15365 0.50584 0.22995 0.50681 0.26704 0.50666 0.25497 0.50599 0.20802 0.50886 0.21619 0.50688 0.18529 0.50326 0.23845 0.51193 0.25985 0.50649 0.20469 0.50744 0.20821 0.51038 0.27665 0.51082 0.28768 0.51360 0.24697 0.51180 0.27408 0.51185 0.27090 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 47 48 Cl F F F O O O O O O O N C C 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 -0.000611 -0.168444 -0.163006 -0.165024 -0.266807 -0.265603 -0.264592 -0.240436 -0.300398 -0.202438 -0.201641 0.018736 -0.091817 0.259892 0.231368 0.375420 -0.456653 -0.696996 0.255551 -0.322534 -0.384433 0.469557 0.303171 -0.322611 -0.304159 -0.301128 -0.340044 -0.343469 -0.221437 0.258193 -0.499682 0.263753 0.345901 0.264213 0.226144 0.238372 0.285993 0.274954 0.307829 0.258297 0.228215 0.288814 0.284341 0.212972 0.201495 0.239426 0.214117 0.217242 0.00000 -1.10325470e+00 1.33049163e+00 1.47453674e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8042 3.3818 3.7479 5.7747 -228.3582 -166.0314 -183.2559 -13.3649 -18.5488 -0.9023 -35.8097 26.5171 9.2926 -13.3649 -18.5488 -0.9023 55.5467 140.1241 90.6851 11.7385 14.7887 14.3600 34.2607 11.6221 22.2992 -41.7276 -12849.1464 -6215.7081 -2165.9352 -1220.0077 -1833.1655 -1120.8468 -451.4684 -1244.8684 -391.4554 -2767.8036 -2323.8447 -1371.7994 -197.1852 -404.3570 -383.7176 0 -2073.0550566 5.191E-9 1.753E-5 -26.6236688,19.7148285,6.9088403,-9.9365058,-13.7905694,-0.6708051 C01[X(C19H17Cl1F3N1O7)] -1.1032547 1.3304916 1.4745367 @ -0.000009364 0.000015620 -0.000002639 -0.000021695 0.000022989 0.000015837 0.000002368 0.000003323 0.000014808 0.000015886 0.000030679 0.000006936 0.000033251 -0.000019669 -0.000035235 0.000040335 0.000037845 0.000016922 -0.000022935 0.000007131 -0.000000941 -0.000000121 -0.000000668 0.000003931 -0.000030879 -0.000008394 0.000011441 0.000012311 -0.000020584 0.000017540 0.000000620 0.000014277 0.000006264 -0.000036518 -0.000018868 -0.000014933 -0.000039581 0.000041137 0.000015623 -0.000020735 -0.000018235 0.000017063 0.000023741 0.000020276 0.000003024 -0.000054755 -0.000042989 -0.000027922 0.000003238 -0.000000960 0.000014232 0.000016149 0.000000621 0.000018528 0.000013736 -0.000006767 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0.000004297 -0.000000478 0.000005869 -0.000004800 -0.000004760 -0.000001731 -0.000003848 0.000003995 0.000004741 446.65400959999977 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000156248 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H17ClF3NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.65400959999977 0 1 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30683.inp" -scrdir="/scratch/" chk=000156248-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156248 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 35 19 19 19 16 16 16 16 16 16 16 14 12 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 0 0 0 0 0 0 0 2 0 0 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 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| 0.000174 0.000046 0.115835 0.021595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3358.5185359688 352 824 352 119 119 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 48 48 48 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 0 0 446.65400959999977 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408322 0.000000 5.965703 2.262038 0.000000 5.337245 2.274168 2.264547 0.000000 7.312912 8.707804 8.281715 9.467891 0.000000 2.965621 6.417799 6.409793 6.394816 4.889972 0.000000 8.647182 7.138386 7.234215 8.677127 3.658200 6.290537 0.000000 6.800961 6.264087 5.788023 7.293706 2.866567 4.850692 2.338886 0.000000 7.424164 4.942713 5.867166 6.700158 5.404769 5.311663 3.032723 3.624455 0.000000 8.978449 11.690246 11.701590 12.346236 4.177175 6.338016 6.820926 6.786552 7.902798 0.000000 9.211302 10.745611 10.707078 11.693868 2.784431 6.442275 4.891885 5.248265 6.599932 2.279831 0.000000 8.418615 10.630622 10.611171 11.388314 2.976209 5.677927 5.548244 5.530971 6.773852 1.293218 1.293919 0.000000 8.214505 8.509752 8.251452 9.598202 1.483001 5.713990 2.388864 2.498212 4.711922 4.903917 2.966247 3.624527 0.000000 6.398072 8.351112 8.132041 9.001670 1.403676 3.752238 4.182876 3.335433 5.133037 3.646785 2.909032 2.539792 2.467624 0.000000 6.969158 9.367907 9.336813 10.003300 2.483948 4.209269 5.130909 4.687585 5.902943 2.368362 2.380549 1.471580 3.395143 1.427911 0.000000 4.265214 7.222173 7.199118 7.496895 3.706320 1.408758 5.527820 4.301195 5.095251 4.984668 5.045004 4.273062 4.604312 2.440777 2.802888 0.000000 5.055779 7.216815 6.966957 7.688878 2.413507 2.478116 4.457403 3.086850 4.705409 4.787415 4.296656 3.813045 3.329036 1.411385 2.445609 1.410333 0.000000 9.414296 9.577499 9.109216 10.669688 2.408268 7.081593 3.142183 3.380214 5.935530 5.588024 3.494166 4.417869 1.533557 3.714873 4.538739 5.980491 4.644103 0.000000 7.687390 7.100001 6.876352 8.318159 2.479197 5.392264 1.396918 1.248335 3.547372 6.156431 4.371235 4.865574 1.539486 3.111487 4.282364 4.581459 3.344757 2.540400 0.000000 6.390944 9.390091 9.513744 9.858245 3.763617 3.676875 6.127314 5.580105 6.269359 2.773305 3.598647 2.465868 4.681894 2.468562 1.416346 2.426013 2.828334 5.919418 5.334878 0.000000 5.073950 8.388373 8.538759 8.676911 4.247946 2.386724 6.299130 5.429663 5.900352 4.165633 4.784252 3.764666 5.179448 2.849991 2.445614 1.415151 2.464261 6.536607 5.463068 1.401869 0.000000 2.796932 5.047717 5.026591 5.052948 5.284614 1.406693 5.981793 4.429048 4.675724 7.418741 7.167757 6.598721 5.868856 4.388133 5.145194 2.465280 3.003985 7.206572 5.181914 4.850631 3.656927 0.000000 4.096690 2.426697 2.439669 2.429077 7.105516 4.223066 6.559438 5.107788 4.741938 9.940538 9.270600 8.963890 7.277629 6.589194 7.590538 5.173389 5.293742 8.440762 6.086116 7.512724 6.407055 2.820810 0.000000 1.807759 4.807146 4.545686 4.197669 6.465964 2.403769 7.157019 5.424969 5.738624 8.656033 8.492225 7.888691 7.103449 5.647897 6.424351 3.682161 4.237925 8.352889 6.337965 6.061270 4.789886 1.417353 2.431153 0.000000 4.112441 4.231083 4.484759 4.847026 5.049258 2.486742 4.899514 3.620264 3.325226 7.568964 6.937544 6.593592 5.274758 4.341558 5.236956 3.008368 3.115897 6.627277 4.325263 5.190925 4.216348 1.414681 2.441854 2.446172 0.000000 8.713419 6.091498 6.350367 7.846559 4.918004 6.646772 1.491377 2.804695 2.428124 8.160561 6.332641 6.897270 3.794600 5.301094 6.316316 6.168190 5.241022 4.486321 2.471047 7.146980 7.082192 6.038902 5.969588 7.059221 4.761634 0.000000 2.780362 3.664469 3.331327 2.807431 7.289000 3.703618 7.413586 5.722398 5.776333 9.839516 9.457394 8.980843 7.732428 6.633941 7.540695 4.890387 5.242802 8.916400 6.734404 7.293786 6.064987 2.453141 1.414117 1.403840 2.832740 7.039372 0.000000 4.623910 2.855069 3.234833 3.703867 6.057019 3.753799 5.251728 4.035441 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8.649061 8.865695 8.865778 10.074372 2.125408 5.940386 2.493305 3.282874 4.604201 4.439971 2.401403 3.184498 1.104063 2.668776 3.181109 4.748034 3.676415 2.178609 2.169700 4.421944 5.079471 6.200446 7.721673 7.527944 5.562366 3.951983 8.205930 6.438830 4.518348 8.779528 5.541618 0.000000 4.908347 6.561736 6.083073 7.017793 2.593397 2.780420 4.182127 2.347086 4.501717 5.734353 4.971253 4.683919 3.332541 2.148669 3.424106 2.201540 1.093167 4.521293 2.974300 3.920279 3.466645 2.817586 4.662358 3.903352 2.764919 4.788270 4.708577 3.806343 5.312243 5.943672 5.499789 3.931928 0.000000 9.914774 10.545149 10.091017 11.576028 2.638178 7.505831 4.061560 4.335977 6.765924 4.998908 2.942141 3.964994 2.155730 3.881594 4.410131 6.291571 5.030059 1.101718 3.483693 5.826276 6.642578 7.813224 9.294786 8.990670 7.357961 5.475848 9.673104 8.166677 6.477167 10.287607 7.877400 2.477423 5.094981 0.000000 10.183228 9.694098 9.330068 10.975589 3.384002 7.827867 2.890522 3.748787 5.888246 6.357019 4.136770 5.190106 2.177398 4.592195 5.376942 6.770431 5.458924 1.103255 2.784137 6.732618 7.340254 7.836213 8.817273 8.991782 7.090313 4.138264 9.440313 7.638104 5.286201 9.613024 7.095688 2.537217 5.285464 1.796311 0.000000 9.206542 9.473893 8.751387 10.419498 2.636386 7.140075 3.640544 3.266229 6.342964 6.218478 4.310129 5.075571 2.178675 4.023638 5.031606 6.151826 4.755082 1.103113 2.807333 6.376214 6.860064 7.180211 8.277084 8.197331 6.675767 4.791356 8.702943 7.275153 6.058378 9.134838 7.652239 3.094090 4.432528 1.796113 1.799536 0.000000 7.160469 10.337356 10.550688 10.800087 4.636599 4.563239 6.975003 6.613360 7.104603 2.429921 3.860006 2.633123 5.499252 3.446636 2.161852 3.429245 3.920873 6.652676 6.273797 1.093195 2.178996 5.799468 8.487435 6.966898 6.174425 8.035580 8.230063 7.567871 7.949525 9.946094 7.270512 5.104509 5.012150 6.421642 7.439869 7.183581 0.000000 4.891052 8.628178 8.905558 8.766824 5.339356 2.576151 7.239380 6.376672 6.496560 4.841536 5.735460 4.647867 6.251276 3.942317 3.446379 2.171549 3.444451 7.624714 6.464479 2.183584 1.092671 3.898089 6.637888 4.848576 4.630563 7.922184 6.159065 5.987701 7.690896 8.122834 6.535958 6.108630 4.361419 7.723115 8.412489 7.947642 2.542014 0.000000 4.988986 4.870535 5.265477 5.802634 4.386758 2.774842 4.034976 3.131106 2.574093 6.826980 6.054297 5.799772 4.453361 3.684482 4.533383 2.784681 2.694945 5.876576 3.564485 4.618296 3.864526 2.192396 3.422645 3.447445 1.092764 4.056129 3.925265 2.154055 3.856754 4.673481 3.217088 4.608791 2.533241 6.581440 6.290973 6.073014 5.590232 4.426060 0.000000 8.002381 5.317622 5.333257 6.949896 4.913100 6.214262 2.127360 2.317100 2.580849 8.465899 6.749922 7.193751 4.024930 5.273060 6.441311 5.904942 4.974463 4.736780 2.513327 7.217051 6.985900 5.450453 5.122877 6.331260 4.192952 1.103793 6.203136 3.977518 2.179771 5.534930 4.009722 4.420817 4.328432 5.786431 4.557735 4.810248 8.186683 7.806580 3.697616 0.000000 9.739633 6.739554 6.940092 8.574385 5.620811 7.729242 2.080000 3.591439 3.384204 8.885496 6.911089 7.619961 4.361934 6.178024 7.181389 7.223360 6.230260 4.724871 3.184368 8.100419 8.119326 7.103899 6.856174 8.077632 5.824919 1.102828 7.979581 5.671743 2.170186 7.166919 4.583608 4.518817 5.748150 5.716593 4.142730 5.006601 8.961564 8.983780 5.153936 1.813667 0.000000 2.905163 4.003667 3.461359 2.484540 8.253844 4.569342 8.442007 6.684727 6.803604 10.785228 10.473017 9.963823 8.744984 7.616950 8.514280 5.823623 6.216277 9.879896 7.745387 8.220081 6.953624 3.441323 2.186166 2.167254 3.925920 8.018389 1.093230 3.448829 7.991786 2.743032 7.167576 9.258183 5.665048 10.637502 10.416494 9.600395 9.131207 6.964756 5.018451 7.135677 8.918700 0.000000 5.717096 2.592078 3.306975 4.078300 6.229020 4.634796 4.747887 3.922958 2.678093 9.198753 8.163939 8.098717 5.989861 5.877062 6.898515 5.071888 4.873477 7.158782 4.638891 7.065369 6.243841 3.424260 2.193100 3.909380 2.154124 3.962729 3.453475 1.093421 3.701053 2.755223 3.339390 6.293276 4.287203 8.078895 7.328392 7.179048 8.038462 6.684802 2.450327 3.261166 4.850227 4.365790 0.000000 9.411184 6.756764 7.631460 8.682563 5.795096 7.048688 2.598306 4.423530 2.127492 8.024207 6.371182 6.891154 4.662711 5.837688 6.444576 6.509621 5.902130 5.573006 3.785373 7.066730 7.091340 6.621081 6.809725 7.776163 5.332317 2.170905 7.866797 5.449800 1.111174 7.357924 2.655637 4.278110 5.810073 6.328822 5.179075 6.209866 7.762280 7.792767 4.434764 3.087301 2.590372 8.895337 4.675977 0.000000 9.281589 5.459572 6.428818 7.560389 6.737033 7.367153 3.405689 4.643914 2.125081 9.469616 7.840025 8.289012 5.693276 6.806161 7.635621 7.133987 6.554994 6.536159 4.438654 8.189923 7.956389 6.608403 6.037759 7.520668 5.203680 2.158111 7.288163 4.846029 1.113388 6.248181 2.742680 5.598852 6.204689 7.453973 6.136659 6.928924 8.996583 8.598059 4.594016 2.616948 2.420348 8.216774 3.851386 1.804206 0.000000 6.872665 4.881367 6.303688 6.412918 6.511759 4.896740 4.919989 5.193062 2.067161 8.196591 7.409442 7.271779 6.142708 5.810334 6.262740 4.980775 5.171066 7.544928 5.218039 6.161504 5.537398 4.358236 4.614435 5.324228 3.273634 4.494128 5.441257 3.450211 3.352715 5.401073 1.101014 5.888695 5.225515 8.239130 7.643819 7.995827 6.854347 5.798690 2.762057 4.555843 5.426628 6.415878 3.107480 3.660831 3.708352 0.000000 8.387247 4.924928 6.547734 6.893220 7.445630 6.554950 4.961835 5.739700 2.138229 9.419234 8.307667 8.412802 6.751771 7.014933 7.567751 6.578855 6.519214 7.965248 5.661615 7.676653 7.198326 5.857258 5.447310 6.716836 4.588971 4.134153 6.553407 4.334816 2.713797 5.818735 1.109740 6.480443 6.416176 8.751985 7.816405 8.437204 8.366536 7.545627 4.089322 4.361209 4.792743 7.462166 3.567293 3.011731 2.555794 1.802809 0.000000 8.423216 6.297574 7.646804 8.046206 6.478652 6.090877 4.369197 5.437009 2.135284 7.884860 6.853792 6.951400 5.797471 5.960213 6.264142 5.787057 5.737135 7.083284 5.053404 6.378520 6.139299 5.768236 6.210107 6.899402 4.639491 4.084890 7.097867 4.919687 2.725335 6.929004 1.109461 5.291825 5.900830 7.706141 6.992152 7.730633 6.951545 6.538628 3.817533 4.578676 4.838408 8.111005 4.381541 2.474068 3.173241 1.805695 1.808354 0.000000 C19H17ClF3NO7 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 0 0 446.65400959999977 AuxInfo=1/0/N:18,31,28,21,20,25,29,26,27,17,13,23,16,24,15,22,14,19,30,1,2,3,4,12,8,10,11,9,7,5,6/E:(21,22,23)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1/rA:48ClFFFOOOO1OO1O1NCC3C3C3C3CC3C3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s5;s5;s12s14;s6;s14s16;s13;s7s8s13;s15;s16s20;s6;;s1s22;s22;s7;s23s24;s23s25;s9s26;s2s3s4s23;s9;s13;s17;s18;s18;s18;s20;s21;s25;s26;s26;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1736750 0.0845353 0.0652128 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= 25200 NPrTT= 129987 LenC2= 20089 LenP2D= 60315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.89D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 336 336 336 336 336 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2072.40984266159 -2072.49488161242 -0.085038950838 -2070.11818487821 2.376696734210 -2072.74839946183 -2.630214583613 -2072.76139513523 -0.012995673401 -2072.77616028965 -0.014765154426 -2073.00134003177 -0.225179742112 -2073.04258641151 -0.041246379740 -2073.05311682569 -0.010530414183 -2073.05478017391 -0.001663348219 -2073.05484273998 -0.000062566068 -2073.05487436936 -0.000031629384 -2073.05488552190 -0.000011152544 -2073.05490608819 -0.000020566283 -2073.05491305367 -0.000006965485 -2073.05510188971 -0.000188836034 -2073.05510156439 0.000000325316 -2073.05510122037 0.000000344025 -2073.05510201865 -0.000000798288 -2073.05510251415 -0.000000495499 -2073.05510252985 -0.000000015696 -2073.05510253088 -0.000000001029 -2073.05510253099 -0.000000000109 -2073.05510253102 -0.000000000034 -2073.05510253 24 2.064640400940e+03 -1.159419235255e+04 4.097978313113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1952364430. IVT= 395862 IEndB= 395862 NGot= 2818572288 MDV= 888201171 LenX= 888201171 LenY= 888076826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1951983025. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 9.17D+02 1.99D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 7.97D+02 8.80D+00. 144 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 2.07D+00 1.80D-01. 144 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 2.50D-03 4.19D-03. 120 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 6.17D-07 4.11D-05. 25 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 7.58D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 1.46D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 724 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.188 -2.767 278.307 12.435 -16.191 170.090 648.326 10.713 566.444 53.108 -51.233 306.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6953.100S 2017-08-31T16:29:17.000+02:00 -100.72327 -24.31154 -24.30993 -24.30310 -18.84516 -18.82859 -18.80585 -18.80520 -18.80437 -18.79406 -18.78452 -14.21752 -10.15941 -10.04928 -10.01372 -10.01252 -10.00895 -9.99490 -9.99032 -9.98671 -9.97953 -9.97654 -9.96120 -9.96016 -9.95328 -9.95276 -9.94522 -9.94452 -9.94256 -9.94065 -9.90515 -9.20207 -7.02832 -7.01404 -7.01328 -1.19269 -1.11955 -1.11402 -1.11110 -1.03085 -1.02949 -0.98716 -0.96244 -0.95698 -0.95187 -0.84328 -0.82678 -0.79441 -0.76305 -0.74955 -0.73778 -0.72610 -0.70362 -0.70207 -0.67532 -0.64865 -0.63728 -0.61299 -0.60204 -0.59833 -0.58190 -0.57442 -0.55891 -0.53966 -0.52453 -0.52174 -0.51935 -0.51634 -0.50242 -0.48806 -0.48473 -0.47504 -0.46889 -0.46801 -0.46301 -0.44833 -0.43924 -0.43707 -0.43256 -0.42887 -0.42438 -0.42130 -0.41483 -0.41215 -0.40419 -0.40077 -0.39630 -0.39452 -0.39311 -0.39016 -0.38338 -0.37827 -0.37328 -0.36544 -0.36407 -0.36272 -0.35563 -0.35424 -0.34864 -0.34824 -0.34738 -0.33883 -0.33124 -0.32277 -0.31363 -0.31273 -0.29967 -0.28513 -0.27878 -0.27616 -0.27269 -0.26796 -0.25612 -0.25357 -0.25189 -0.24538 -0.24072 -0.23528 -0.22976 -0.14159 -0.08871 -0.07869 -0.07371 -0.06983 -0.05704 -0.03884 0.01245 0.02192 0.02687 0.03129 0.03516 0.03935 0.04875 0.05744 0.06429 0.07150 0.07813 0.08763 0.09421 0.09816 0.10309 0.10363 0.10978 0.11695 0.12447 0.13006 0.13168 0.13690 0.13860 0.14452 0.14876 0.15292 0.15980 0.16218 0.16306 0.16756 0.17063 0.17439 0.17839 0.17945 0.18540 0.19222 0.19594 0.20754 0.21415 0.22299 0.22589 0.23227 0.23518 0.23661 0.24358 0.25252 0.25358 0.25555 0.26137 0.26647 0.26868 0.27472 0.28177 0.29079 0.29346 0.29663 0.29864 0.30593 0.30718 0.31380 0.31699 0.32458 0.32882 0.33115 0.33916 0.34538 0.34750 0.34900 0.35385 0.35747 0.36072 0.36230 0.36761 0.37112 0.37929 0.38230 0.38643 0.39319 0.39796 0.40428 0.41009 0.41503 0.41673 0.42570 0.43538 0.44277 0.45254 0.46232 0.46374 0.47243 0.47460 0.47817 0.49314 0.49659 0.51654 0.51866 0.53003 0.54088 0.55483 0.56187 0.56854 0.57708 0.58494 0.59084 0.59716 0.61713 0.62554 0.63152 0.64177 0.65172 0.66058 0.67291 0.68124 0.69079 0.70408 0.71631 0.71810 0.73322 0.74562 0.75197 0.75297 0.76222 0.77126 0.77668 0.78144 0.79557 0.81334 0.82321 0.84146 0.85344 0.85747 0.86641 0.87173 0.87334 0.88214 0.89252 0.90558 0.91199 0.92126 0.93389 0.94615 0.95017 0.95915 0.96469 0.96959 0.97801 0.98337 0.98858 0.98889 0.99878 1.00121 1.02693 1.02864 1.04249 1.04777 1.06319 1.07290 1.07964 1.08156 1.08754 1.10081 1.10519 1.11349 1.12390 1.13284 1.13801 1.16429 1.17152 1.19306 1.20186 1.20915 1.23523 1.25325 1.27627 1.31020 1.33028 1.36086 1.36924 1.41378 1.44219 1.47244 1.55486 1.68578 1.69371 1.70530 1.76091 1.76694 1.79060 1.80191 1.84058 2.17382 5.86112 5.89289 5.89580 8.83200 22.19930 22.25147 22.38315 22.38648 22.44914 22.49966 22.50598 22.51322 22.54707 22.56556 22.57303 22.58153 22.62385 22.62604 22.63486 22.66122 22.69394 22.74346 22.75871 31.33502 41.44715 41.48221 41.49262 41.52269 41.53897 41.54086 41.56239 52.90411 52.92434 53.05433 217.73837 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 47 48 Cl F F F O O O O O O O N C C 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 -0.000647 -0.168441 -0.162997 -0.165025 -0.266814 -0.265555 -0.264639 -0.240434 -0.300405 -0.202439 -0.201661 0.018713 -0.091939 0.259999 0.231335 0.375376 -0.456424 -0.697018 0.255641 -0.322481 -0.384502 0.469308 0.303028 -0.322565 -0.304209 -0.301210 -0.340042 -0.343235 -0.221458 0.258147 -0.499693 0.263786 0.345843 0.264226 0.226156 0.238385 0.285944 0.274929 0.307944 0.258354 0.228241 0.288844 0.284314 0.212971 0.201499 0.239459 0.214136 0.217254 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 30 31 Cl F F F O O O O O O O N C C C C C C C C C C C C C C C C C C C -0.000647 -0.168441 -0.162997 -0.165025 -0.266814 -0.265555 -0.264639 -0.240434 -0.300405 -0.202439 -0.201661 0.018713 0.171847 0.259999 0.231335 0.375376 -0.110581 0.031749 0.255641 -0.036536 -0.109573 0.469308 0.303028 -0.322565 0.003735 0.185386 -0.051198 -0.058921 0.193012 0.258147 0.171156 0.00000 -1.99474840e-01 1.61875399e+00 1.58204883e+00 3.57188439e+02 -2.76652084e+00 2.78306758e+02 1.24349151e+01 -1.61911483e+01 1.70089705e+02 -3.0970 -0.0009 -0.0006 -0.0005 2.0885 5.1314 13.8979 20.0932 21.0980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8257 20.0278 20.8871 24.5429 35.0767 35.8208 46.8435 61.5596 63.4697 74.6677 86.8256 94.9890 99.3033 106.4312 135.1046 135.7934 144.7965 162.9621 166.4977 195.3628 211.4786 220.1048 224.9488 235.7002 243.8207 253.8232 261.9533 276.9931 302.7257 309.7518 331.2009 335.9612 352.0115 359.9310 386.7731 390.3057 418.4654 430.7449 445.9972 461.1098 472.4309 479.6920 505.4119 529.5645 553.7200 556.9143 598.8471 607.3075 623.4555 640.3547 652.5231 658.3251 666.9505 688.0173 695.6038 723.0713 739.1880 752.0013 771.0411 775.3202 813.8105 816.9898 838.6011 848.8463 856.0616 887.4769 893.0694 920.6044 964.5277 972.9734 983.0529 986.2295 993.4583 1005.4950 1020.9851 1023.5093 1025.7321 1040.7729 1062.3853 1064.1225 1069.0236 1102.0087 1107.5905 1121.3095 1132.2722 1136.3128 1149.1967 1160.1920 1163.2249 1206.3401 1214.7357 1217.4421 1242.3177 1247.7532 1266.0132 1266.3107 1287.9200 1290.2514 1305.3378 1352.3524 1355.6573 1372.3257 1380.3642 1384.5567 1388.4515 1400.5065 1414.8303 1437.2228 1448.7724 1460.3883 1461.0150 1461.6184 1463.0107 1474.8319 1477.9802 1480.7339 1571.2187 1581.7801 1594.7400 1614.6037 1650.4495 2931.7302 2942.6876 2989.8079 3006.1380 3022.0449 3033.5620 3047.5740 3107.0079 3109.5996 3112.0334 3120.3504 3169.9350 3172.3946 3175.1549 3177.8015 3184.4265 3190.2008 6.4022 10.1934 8.8462 8.7844 4.1894 9.2412 7.1268 6.1842 6.1005 8.3429 5.9379 3.6053 7.1047 4.4150 3.2670 8.2520 6.7804 6.6749 5.8778 7.2474 2.8372 1.8803 1.1597 7.2304 3.9006 3.4591 6.7229 9.2061 4.4710 4.4009 4.8237 4.0921 6.4330 8.9091 7.6339 9.1484 5.8112 7.4180 3.5943 4.0629 8.4193 8.2405 2.6784 8.3073 5.6113 6.1436 10.0296 6.6131 5.3935 5.4953 6.7901 7.7352 6.9380 5.3297 4.9174 4.9148 6.1890 5.5010 9.1156 3.2230 3.5026 4.0191 1.6002 5.3810 1.3648 3.2083 1.4298 1.4009 1.9749 1.8994 6.1175 2.8740 1.4604 2.4600 8.5041 2.4700 6.3634 3.0457 3.7658 2.9288 2.4484 2.3263 2.2047 1.6758 2.0257 1.8501 1.7211 1.3454 1.4284 3.5167 1.1209 8.2045 2.1315 1.5997 2.1322 1.1467 2.8911 1.5391 1.3012 4.1331 1.4554 5.4817 1.4123 1.2295 7.9458 5.5127 4.9908 1.1458 1.0913 1.0776 1.0842 1.0817 2.4137 1.0501 1.4144 1.8140 8.1508 8.1471 6.9331 7.0642 9.8362 1.0547 1.0358 1.1023 1.0345 1.1036 1.0588 1.0847 1.1077 1.0988 1.1006 1.1014 1.0892 1.0888 1.0929 1.0929 1.0972 1.0977 0.0007 0.0024 0.0023 0.0031 0.0030 0.0070 0.0092 0.0138 0.0145 0.0274 0.0264 0.0192 0.0413 0.0295 0.0351 0.0897 0.0838 0.1044 0.0960 0.1630 0.0748 0.0537 0.0346 0.2367 0.1366 0.1313 0.2718 0.4162 0.2414 0.2488 0.3118 0.2721 0.4697 0.6800 0.6728 0.8211 0.5996 0.8109 0.4212 0.5090 1.1071 1.1172 0.4031 1.3726 1.0137 1.1227 2.1192 1.4370 1.2352 1.3276 1.7034 1.9752 1.8183 1.4864 1.4019 1.5140 1.9924 1.8329 3.1929 1.1415 1.3667 1.5805 0.6630 2.2844 0.5893 1.4888 0.6719 0.6995 1.0825 1.0594 3.4832 1.6470 0.8492 1.4654 5.2230 1.5245 3.9447 1.9438 2.5042 1.9540 1.6486 1.6645 1.5935 1.2414 1.5302 1.4075 1.3392 1.0670 1.1387 3.0152 0.9745 7.1647 1.9382 1.4674 2.0135 1.0834 2.8255 1.5096 1.3063 4.4536 1.5759 6.0825 1.5855 1.3886 9.0250 6.3707 5.8861 1.3944 1.3495 1.3540 1.3636 1.3615 3.0439 1.3458 1.8204 2.3434 11.8557 12.0100 10.3886 10.8503 15.7864 5.3413 5.2845 5.8054 5.5082 5.9385 5.7406 5.9355 6.3004 6.2601 6.2802 6.3182 6.4486 6.4561 6.4916 6.5027 6.5552 6.5820 0.4008 0.5407 0.3487 0.0171 0.0310 0.5604 0.7212 0.9790 0.4781 4.2186 2.5963 3.6310 2.5202 5.1487 0.3603 1.4378 2.1362 0.9975 0.4643 2.9447 2.7440 0.7987 1.7576 2.9854 1.2465 6.4415 0.9282 1.5604 11.4002 2.7171 10.9970 10.2302 7.7206 1.2980 3.1579 1.6978 3.7701 2.0683 10.0287 9.9711 1.2405 0.7648 6.8388 0.3300 2.2569 10.6656 21.7460 15.1264 11.4516 9.1379 18.0418 3.0403 25.7438 0.8846 1.1152 8.1671 15.6809 23.3427 11.0569 2.4708 19.9563 27.4423 38.3382 10.3771 35.2854 25.0158 40.7284 34.7202 44.5289 22.4997 174.0863 60.5545 12.3370 24.1264 385.8957 4.3676 48.7319 51.2188 153.9906 142.9123 136.1097 47.9176 76.0888 12.9081 64.5430 26.5359 28.0863 5.6464 9.9645 26.8419 2.3412 791.8554 28.7538 162.6480 163.3820 16.1526 413.2108 34.4209 11.6959 74.7256 3.6657 12.8521 2.4693 26.3530 17.0495 21.2035 101.4413 0.4415 16.8931 2.8717 33.9749 14.9865 130.3692 15.0301 27.1486 52.0475 46.3143 105.7250 301.3191 12.7905 165.2146 50.2133 88.5756 34.4982 11.5251 44.4602 38.5300 5.6706 10.8658 22.3182 16.2043 7.7025 1.3451 0.9245 8.0454 1.7552 4.3475 1.6678 17 9 9 9 8 8 8 8 8 8 8 7 6 6 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 -0.02 0.00 -0.09 0.06 -0.03 0.17 0.01 0.08 0.15 0.03 0.02 0.10 0.05 0.00 0.04 0.02 -0.06 -0.10 -0.05 0.02 -0.07 0.03 -0.05 -0.05 -0.11 0.09 -0.11 0.01 -0.02 0.04 0.00 0.00 0.12 0.01 -0.02 0.06 0.01 0.00 0.06 0.03 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.06 -0.06 0.03 -0.03 -0.03 0.08 0.02 0.13 0.00 -0.02 -0.02 0.00 -0.06 -0.03 0.00 -0.07 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