Gaussian 09 GINC-KIMIK2021 CBGUSER 000214398 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29882.inp" -scrdir="/scratch/" chk=000214398.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214398 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 5 28 20 21 5 7 8 7 11 6 10 9 12 9 11 22 23 13 14 15 24 25 16 26 17 27 18 29 19 30 17 31 32 20 33 20 34 35 36 37 1.4357 0.9794 1.3756 1.4483 1.4964 1.4688 1.4915 1.2981 1.4974 1.541 1.5047 1.428 1.3799 1.4705 1.5667 1.1074 1.1062 1.3825 1.4091 1.3995 1.1081 1.1066 1.4116 1.0896 1.4104 1.0899 1.388 1.0934 1.3981 1.0944 1.3926 1.0901 1.0901 1.4121 1.0873 1.4002 1.0838 1.098 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 20 5 5 7 7 1 1 1 3 3 6 5 5 9 3 3 4 3 3 3 11 11 22 6 6 7 5 5 14 4 4 4 8 8 24 6 6 16 9 9 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 2 2 18 2 2 2 35 35 36 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 28 21 7 8 8 11 3 6 10 6 10 10 9 12 12 4 9 9 11 22 23 22 23 23 7 13 13 14 15 15 8 24 25 24 25 25 16 26 26 17 27 27 18 29 29 19 30 30 17 31 31 16 32 32 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 111.8135 117.9884 109.1314 126.2195 105.9977 107.4048 110.5453 110.2247 106.684 100.8007 112.7293 115.8401 110.7522 128.7482 120.4996 115.4199 106.3981 137.8104 102.2466 108.5001 112.7577 112.1226 112.895 108.2212 107.4783 121.3211 131.1966 119.379 120.5647 120.0548 107.1511 109.2154 108.6778 111.5678 112.5622 107.6019 118.2688 121.096 120.6349 117.8602 121.0469 121.0929 120.3393 119.5357 120.1242 120.6473 119.5373 119.8148 121.0778 119.0336 119.8883 120.9718 119.0689 119.9593 118.6765 121.797 119.5261 118.3932 119.863 121.7433 112.5554 125.5575 121.887 101.7571 110.323 110.3229 110.999 111.0189 111.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 21 21 20 20 20 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 11 11 7 7 7 1 1 3 3 10 10 1 1 3 3 6 6 5 5 12 12 5 5 9 9 3 3 4 4 3 3 3 22 22 22 23 23 23 6 6 7 7 5 5 15 15 5 5 14 14 6 6 26 26 9 9 27 27 10 10 29 29 10 10 30 30 12 12 31 31 14 14 33 33 15 15 34 34 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 5 5 5 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 7 7 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 3 6 10 18 19 35 36 37 1 6 10 1 6 10 4 9 4 9 11 22 23 11 22 23 3 9 8 24 25 9 12 9 12 9 12 14 15 14 15 14 15 7 13 7 13 16 26 16 26 6 13 6 13 4 24 25 4 24 25 4 24 25 17 27 17 27 18 29 18 29 19 30 19 30 17 31 17 31 16 32 16 32 20 33 20 33 20 34 20 34 13 32 13 32 2 19 2 19 2 18 2 18 69.0224 -41.5474 -168.0838 179.4697 -0.6201 -179.7429 -61.8763 62.3678 -94.4255 22.1478 146.2727 33.574 150.1472 -85.7279 150.582 -23.6807 11.9851 -162.2776 -142.1667 99.214 -20.6487 -12.9254 -131.5446 108.5927 -4.5943 167.196 -4.3115 116.684 -126.195 103.5708 -76.3526 -13.2394 166.8372 -135.2065 44.8701 -167.8209 12.6372 -46.3026 134.1555 69.0769 -110.4649 -0.3733 -179.7207 179.5574 0.21 179.5986 -0.5996 -0.3183 179.4835 14.4264 -166.3145 -157.8473 21.4118 10.8373 -108.6584 130.2537 126.8606 7.3649 -113.7229 -110.5864 129.9179 8.83 0.0167 -179.97 -179.156 0.8574 -179.0483 1.2764 0.496 -179.1793 179.0625 -1.2054 -0.4763 179.2559 0.2129 -179.9474 -179.5899 0.2498 -0.124 179.9976 179.8626 -0.0158 -0.2572 179.962 179.4162 -0.3646 0.2183 179.9713 -179.5131 0.2399 0.0103 179.8876 -179.8281 0.0492 179.9138 -0.0002 -0.3004 179.7856 -179.8816 0.0208 0.3703 -179.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11104 LenP2D= 36024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.96D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00291 0.00400 0.00798 0.01043 0.01053 0.01310 0.01488 0.01603 0.01867 0.01957 0.01994 0.02015 0.02018 0.02023 0.02062 0.02076 0.02081 0.02099 0.02102 0.02107 0.02128 0.02152 0.02175 0.02199 0.02229 0.04280 0.04589 0.05579 0.05900 0.06461 0.06983 0.07821 0.08444 0.09973 0.10536 0.10596 0.11290 0.11725 0.12246 0.15864 0.15973 0.15988 0.15998 0.16000 0.16000 0.16000 0.16004 0.16031 0.16056 0.16403 0.16711 0.20655 0.21833 0.22000 0.22131 0.22614 0.23007 0.23275 0.24163 0.24332 0.24452 0.24992 0.25462 0.25985 0.27258 0.27427 0.28314 0.30951 0.32486 0.32756 0.32850 0.32920 0.33016 0.33067 0.33906 0.34014 0.34368 0.34393 0.34427 0.34615 0.34800 0.34816 0.34839 0.34951 0.35208 0.35507 0.36024 0.37039 0.38347 0.39685 0.41191 0.41300 0.41565 0.43466 0.45182 0.45473 0.45586 0.46256 0.47386 0.47769 0.50217 0.51606 0.51946 0.65036 RFO step: Lambda=-5.32393344D-08. 1 2 0.00142007 0.00000098 0.00000121 0.00000111 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 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 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 2.81901 1.87565 2.65267 2.76743 2.76867 2.66860 2.78512 2.48369 2.86779 2.92819 2.88817 2.69124 2.65327 2.78322 2.99959 2.08600 2.09286 2.65859 2.68249 2.66729 2.09014 2.08570 2.67924 2.06922 2.67488 2.06786 2.65423 2.07085 2.67198 2.06595 2.68111 2.07054 2.07015 2.68053 2.06777 2.67677 2.06768 2.07847 2.09301 2.09302 1.87958 2.05075 1.98921 2.31321 1.90601 1.82560 1.96205 1.91888 1.84685 1.74123 1.98369 2.01372 1.93488 2.24062 2.10668 2.04197 1.86499 2.37589 1.74655 1.95347 1.93994 1.96339 1.96520 1.89346 1.87104 2.11667 2.29547 2.08602 2.12138 2.07488 1.88201 1.89238 1.90776 1.94329 1.95736 1.88001 2.06410 2.10785 2.11122 2.06061 2.10187 2.12069 2.10866 2.08199 2.09254 2.11188 2.07340 2.09767 2.11093 2.08757 2.08468 2.10736 2.09051 2.08531 2.09170 2.12159 2.06988 2.08499 2.08333 2.11485 2.01146 2.17747 2.09425 1.83481 1.94353 1.94355 1.91440 1.91443 1.91172 1.18885 -0.73404 -2.91946 3.13883 -0.00004 -3.14158 -1.06966 1.06965 -1.82540 0.20702 2.36038 0.85745 2.88986 -1.23996 2.92686 -0.19137 0.13807 -2.98017 -2.88624 1.31366 -0.80660 -0.18745 -2.27073 1.89219 -0.00591 3.10343 -0.11798 1.98814 -2.25011 1.91491 -1.17806 -0.14981 3.04040 -2.28190 0.90831 -2.80431 0.38335 -0.64297 2.54469 1.35330 -1.74223 0.04950 -3.09092 -3.13642 0.00635 3.08467 -0.06349 -0.00408 3.13094 0.07922 -3.06372 -3.03234 0.10791 0.18536 -1.88854 2.28659 2.26139 0.18749 -1.92057 -1.87569 2.33359 0.22554 -0.00365 -3.14075 3.13944 0.00234 -3.09889 0.04577 -0.00213 -3.14065 3.10137 -0.06368 0.00555 3.12369 -0.00060 3.13826 -3.13561 0.00325 -0.00105 -3.13806 3.13599 -0.00102 -0.00080 -3.13997 3.13770 -0.00147 -0.00599 3.13134 -3.12380 0.01352 0.00321 3.14024 -3.13565 0.00137 -3.13863 0.00038 0.00061 3.13963 -3.14148 0.00296 0.00446 -3.13429 0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00008 0.00008 0.00011 0.00001 0.00007 -0.00003 -0.00004 0.00006 -0.00007 0.00004 0.00003 -0.00006 -0.00009 0.00002 -0.00013 0.00006 -0.00012 -0.00004 0.00018 -0.00007 0.00006 0.00006 -0.00004 0.00000 -0.00030 0.00003 0.00004 -0.00004 0.00008 -0.00006 0.00003 -0.00005 0.00006 0.00000 0.00007 0.00000 -0.00004 0.00001 0.00005 0.00000 -0.00006 0.00000 0.00000 0.00010 -0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00007 0.00023 0.00062 0.00010 -0.00002 0.00005 -0.00001 -0.00009 0.00001 -0.00003 0.00009 0.00006 -0.00005 0.00000 -0.00008 -0.00010 0.00020 0.00005 0.00005 -0.00001 0.00021 -0.00015 -0.00014 0.00004 -0.00003 -0.00002 -0.00009 0.00011 -0.00001 0.00004 -0.00029 0.00003 0.00016 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00007 -0.00006 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00008 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00091 0.00089 0.00084 0.00007 0.00013 -0.00011 -0.00010 -0.00012 -0.00103 -0.00102 -0.00092 0.00174 0.00175 0.00185 0.00172 0.00091 -0.00054 -0.00135 -0.00225 -0.00254 -0.00239 0.00045 0.00015 0.00030 0.00031 0.00142 0.00001 0.00007 -0.00006 0.00085 0.00053 0.00079 0.00048 0.00078 0.00047 -0.00163 -0.00190 -0.00165 -0.00192 -0.00160 -0.00187 -0.00031 -0.00026 -0.00003 0.00002 0.00025 0.00024 -0.00009 -0.00010 -0.00035 -0.00040 -0.00138 -0.00143 -0.00029 -0.00006 -0.00021 -0.00011 0.00012 -0.00003 -0.00025 -0.00001 -0.00016 0.00006 -0.00011 0.00013 -0.00005 -0.00019 -0.00025 0.00008 0.00002 0.00024 0.00027 -0.00003 0.00001 0.00008 0.00002 0.00009 0.00003 -0.00008 -0.00012 0.00010 0.00006 -0.00007 -0.00005 -0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00007 0.00001 0.00005 0.00006 0.00010 0.00006 0.00000 0.00004 -0.00001 -0.00002 0.00004 -0.00002 0.00004 2.81904 1.87560 2.65258 2.76745 2.76854 2.66866 2.78500 2.48365 2.86797 2.92811 2.88823 2.69129 2.65323 2.78323 2.99929 2.08602 2.09290 2.65856 2.68257 2.66724 2.09017 2.08566 2.67930 2.06922 2.67494 2.06786 2.65419 2.07086 2.67203 2.06595 2.68105 2.07054 2.07015 2.68063 2.06776 2.67672 2.06768 2.07849 2.09300 2.09301 1.87958 2.05082 1.98944 2.31382 1.90611 1.82558 1.96210 1.91887 1.84676 1.74123 1.98366 2.01381 1.93494 2.24057 2.10668 2.04189 1.86489 2.37609 1.74660 1.95352 1.93993 1.96359 1.96505 1.89332 1.87109 2.11664 2.29545 2.08593 2.12149 2.07487 1.88205 1.89209 1.90780 1.94345 1.95738 1.88002 2.06412 2.10785 2.11120 2.06064 2.10190 2.12064 2.10866 2.08199 2.09253 2.11189 2.07336 2.09769 2.11092 2.08755 2.08472 2.10735 2.09048 2.08535 2.09169 2.12166 2.06983 2.08499 2.08336 2.11482 2.01147 2.17746 2.09425 1.83489 1.94350 1.94352 1.91438 1.91442 1.91174 1.18977 -0.73315 -2.91862 3.13890 0.00008 3.14150 -1.06976 1.06953 -1.82642 0.20600 2.35946 0.85919 2.89161 -1.23811 2.92859 -0.19046 0.13753 -2.98151 -2.88848 1.31112 -0.80899 -0.18700 -2.27058 1.89249 -0.00560 3.10485 -0.11797 1.98821 -2.25017 1.91576 -1.17753 -0.14902 3.04088 -2.28112 0.90878 -2.80593 0.38145 -0.64461 2.54277 1.35170 -1.74410 0.04919 -3.09118 -3.13645 0.00637 3.08492 -0.06325 -0.00417 3.13084 0.07887 -3.06412 -3.03372 0.10647 0.18507 -1.88860 2.28638 2.26128 0.18761 -1.92059 -1.87594 2.33357 0.22537 -0.00359 -3.14086 3.13956 0.00229 -3.09908 0.04553 -0.00205 -3.14063 3.10160 -0.06340 0.00552 3.12370 -0.00052 3.13829 -3.13552 0.00328 -0.00113 -3.13818 3.13609 -0.00096 -0.00086 -3.14002 3.13770 -0.00146 -0.00602 3.13131 -3.12387 0.01346 0.00322 3.14028 -3.13559 0.00147 -3.13857 0.00039 0.00066 3.13962 -3.14149 0.00300 0.00445 -3.13425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.005484 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304238e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 5 28 20 21 5 7 8 7 11 6 10 9 12 9 11 22 23 13 14 15 24 25 16 26 17 27 18 29 19 30 17 31 32 20 33 20 34 35 36 37 1.4918 0.9926 1.4037 1.4645 1.4651 1.4122 1.4738 1.3143 1.5176 1.5495 1.5284 1.4241 1.404 1.4728 1.5873 1.1039 1.1075 1.4069 1.4195 1.4115 1.1061 1.1037 1.4178 1.095 1.4155 1.0943 1.4046 1.0958 1.4139 1.0933 1.4188 1.0957 1.0955 1.4185 1.0942 1.4165 1.0942 1.0999 1.1076 1.1076 -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 = -0.0001|-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 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 5 20 5 5 7 7 1 1 1 3 3 6 5 5 9 3 3 4 3 3 3 11 11 22 6 6 7 5 5 14 4 4 4 8 8 24 6 6 16 9 9 17 10 10 18 10 10 19 12 12 17 13 13 16 14 14 20 15 15 20 2 2 18 2 2 2 35 35 36 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 28 21 7 8 8 11 3 6 10 6 10 10 9 12 12 4 9 9 11 22 23 22 23 23 7 13 13 14 15 15 8 24 25 24 25 25 16 26 26 17 27 27 18 29 29 19 30 30 17 31 31 16 32 32 20 33 33 20 34 34 18 19 19 35 36 37 36 37 37 107.6922 117.4991 113.9736 132.537 109.2061 104.5992 112.417 109.9437 105.8165 99.765 113.6572 115.3774 110.8606 128.3779 120.7038 116.9964 106.8559 136.1285 100.07 111.9257 111.1505 112.4938 112.5977 108.4872 107.2029 121.2763 131.5208 119.5204 121.5463 118.8818 107.831 108.4255 109.3068 111.3421 112.1482 107.7164 118.2644 120.7706 120.9639 118.0645 120.4283 121.5067 120.8172 119.2891 119.8935 121.0016 118.7973 120.1874 120.9475 119.609 119.4433 120.7426 119.7774 119.4795 119.8459 121.5584 118.5956 119.4613 119.3662 121.1721 115.2484 124.7599 119.9915 105.127 111.3563 111.3573 109.687 109.6888 109.5334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 21 21 20 20 20 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 11 11 7 7 7 1 1 3 3 10 10 1 1 3 3 6 6 5 5 12 12 5 5 9 9 3 3 4 4 3 3 3 22 22 22 23 23 23 6 6 7 7 5 5 15 15 5 5 14 14 6 6 26 26 9 9 27 27 10 10 29 29 10 10 30 30 12 12 31 31 14 14 33 33 15 15 34 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 5 5 5 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 7 7 11 11 11 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 3 6 10 18 19 35 36 37 1 6 10 1 6 10 4 9 4 9 11 22 23 11 22 23 3 9 8 24 25 9 12 9 12 9 12 14 15 14 15 14 15 7 13 7 13 16 26 16 26 6 13 6 13 4 24 25 4 24 25 4 24 25 17 27 17 27 18 29 18 29 19 30 19 30 17 31 17 31 16 32 16 32 20 33 20 33 20 34 20 34 13 32 13 32 2 19 2 19 2 18 2 68.1162 -42.0572 -167.2727 179.8417 -0.0025 180.001 -61.2871 61.2864 -104.5875 11.8613 135.2401 49.1281 165.5769 -71.0443 167.697 -10.9647 7.9108 -170.7509 -165.3692 75.2674 -46.2147 -10.7399 -130.1034 108.4145 -0.3386 177.8132 -6.7598 113.912 -128.9217 109.7164 -67.4979 -8.5834 174.2023 -130.7433 52.0424 -160.6751 21.9642 -36.8393 145.8 77.5383 -99.8225 2.8361 -177.0967 -179.7036 0.3636 176.7386 -3.6379 -0.2337 179.3898 4.5388 -175.538 -173.7405 6.1827 10.6204 -108.2055 131.012 129.568 10.7422 -110.0403 -107.4694 133.7048 12.9223 -0.2094 -179.9516 179.8764 0.1342 -177.5535 2.6226 -0.1222 -179.9461 177.6953 -3.6485 0.3181 178.9744 -0.0345 179.8091 -179.6572 0.1864 -0.0602 -179.7977 179.6792 -0.0584 -0.0456 -179.907 179.7772 -0.0841 -0.343 179.4125 -178.9806 0.7748 0.1841 179.9224 -179.6597 0.0786 -179.8302 0.022 0.0352 179.8875 -179.9933 0.1694 0.2558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.260607 0.000000 2.410054 6.359014 0.000000 4.072816 8.637535 2.340775 0.000000 1.435662 5.650364 1.496431 3.548730 0.000000 2.442400 6.446025 2.340540 3.605798 1.540969 0.000000 3.190486 7.608062 1.468753 1.298133 2.416029 2.337337 0.000000 2.977066 6.962741 1.491454 2.465885 2.664819 3.742770 2.364131 0.000000 3.303112 7.547168 2.353538 2.583860 2.444036 1.428038 1.470520 3.628412 0.000000 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6.005425 2.459141 6.975396 4.887472 7.134597 2.825553 1.413950 6.213489 7.209126 2.455043 0.000000 5.007363 1.403732 5.136425 7.267304 4.365245 5.190101 6.260095 5.693844 6.261137 2.837729 7.009010 5.416867 7.356697 2.442929 2.444549 6.644076 7.510529 1.418476 1.416485 0.000000 7.011308 1.464459 7.520825 9.700507 6.646682 7.441204 8.683362 7.981728 8.615934 5.142848 9.367325 7.427355 9.656926 4.893649 4.303645 8.606711 9.639516 3.724993 2.890685 2.452241 0.000000 3.780270 6.311103 2.146077 3.335662 3.150585 4.364790 3.179859 1.103862 4.388119 3.367666 2.253618 5.676761 5.712617 3.320855 4.401889 6.748481 6.764437 4.319388 5.206463 5.169905 7.386982 0.000000 2.950737 7.351440 2.139299 3.187124 2.981834 4.170913 3.030124 1.107494 4.186461 3.769803 2.257682 5.470368 5.491746 4.334227 4.596842 6.519021 6.528418 5.485719 5.702748 6.082962 8.233036 1.794536 0.000000 5.292416 8.248115 3.025337 2.141830 4.477175 5.062083 2.938350 2.240719 4.359982 5.143455 1.106054 6.441777 5.306663 4.901760 6.416610 7.111603 6.633253 6.009659 7.311444 7.133956 9.473305 2.419812 3.065387 0.000000 4.898327 9.139364 3.195361 2.151454 4.553477 5.167093 3.044355 2.249158 4.460626 5.559656 1.103707 6.546403 5.395900 5.759525 6.679321 7.211939 6.725389 6.988896 7.775677 7.909580 10.214520 2.946853 2.439856 1.784516 0.000000 3.288315 6.119889 4.228582 5.813296 2.939837 2.177943 4.507889 5.604184 3.454311 3.147354 6.482824 1.094985 3.966428 4.028475 3.278461 2.192399 3.463450 4.831039 4.231157 4.918468 6.702786 6.032995 5.847068 7.134892 7.241880 0.000000 5.459015 9.487570 4.240493 3.241138 4.623646 3.458475 2.941697 5.280674 2.176250 5.791830 4.741514 3.965651 1.094264 6.006415 6.946501 3.462771 2.195434 7.281515 8.088880 8.232772 10.581687 6.080024 5.869180 5.221461 5.298692 5.060605 0.000000 0.992553 7.338897 2.703013 4.175531 2.027423 2.522282 3.219656 3.464903 3.170875 3.263913 4.404550 3.258332 4.247900 4.509789 3.668637 4.299556 4.707184 5.712264 5.078880 5.949361 7.967726 4.253055 3.131320 5.382801 4.742359 3.486307 5.015822 0.000000 4.110758 4.552589 2.615930 4.158678 2.734902 3.300631 3.348330 3.327535 3.667959 2.176677 4.118970 4.189927 4.771084 1.095847 3.429155 5.170976 5.415891 2.169767 3.921390 3.436837 5.857776 3.009717 4.208237 4.108177 5.180241 4.457867 5.382727 4.741274 0.000000 2.335522 4.668427 4.059754 6.315816 2.760220 3.675657 5.166534 4.788591 4.990070 2.161970 6.229297 3.823500 6.131119 3.424620 1.093254 5.214390 6.208698 3.914063 2.179223 3.438331 4.969435 4.874052 4.662884 6.868872 6.855145 3.194601 7.113771 3.197111 4.325904 0.000000 5.300278 8.201478 5.705647 6.469217 4.824085 3.417356 5.344616 7.163209 3.898299 5.366013 7.578141 2.178468 3.449574 5.944114 5.758578 1.095685 2.177561 6.789976 6.636374 7.106020 8.859779 7.757110 7.525080 8.197267 8.298471 2.522555 4.362000 5.113881 6.021279 5.702469 0.000000 6.124184 9.658393 5.715416 5.515447 5.441038 3.907692 4.781163 7.046575 3.417292 6.365319 6.918457 3.453557 2.178039 6.722899 7.191852 2.177782 1.095477 7.799303 8.219276 8.489916 10.566905 7.781215 7.538793 7.458024 7.544778 4.360248 2.531458 5.709893 6.389098 7.245599 2.496477 0.000000 5.836091 2.559655 4.978419 6.649280 4.731996 5.373342 5.862788 5.445793 6.035722 3.455854 6.407223 5.843755 7.032456 2.186050 3.914975 6.859567 7.392096 1.094218 3.436463 2.166830 4.021004 4.777379 6.167665 6.222360 7.421208 5.708808 7.712783 6.671204 2.523457 5.008096 7.454487 8.302414 0.000000 4.737165 2.791615 5.860814 8.168026 4.736098 5.600147 7.053779 6.438777 6.910029 3.442288 7.926747 5.573190 8.007999 3.919584 2.171134 6.879338 7.979896 3.454315 1.094170 2.192738 2.589600 6.125914 6.478052 8.308442 8.667990 4.771996 8.997998 5.658667 5.015388 2.500288 7.185590 8.967000 4.347811 0.000000 8.074073 2.048181 8.444947 10.564315 7.641941 8.407765 9.585818 8.862859 9.537362 6.121986 10.203950 8.386848 10.548980 5.715321 5.369848 9.515690 10.526430 4.431422 3.963126 3.328672 1.099880 8.196717 9.161968 10.224405 11.070680 7.681143 11.448551 9.033468 6.600740 6.065665 9.740499 11.424923 4.486298 3.683535 0.000000 6.820276 2.133709 7.504209 9.741870 6.649688 7.618030 8.762732 7.816965 8.808618 5.194266 9.280663 7.704751 9.941595 5.123711 4.228942 8.973195 10.002160 4.094457 2.877249 2.776747 1.107575 7.207430 7.935318 9.435394 10.043212 6.971938 10.865583 7.792854 6.126303 4.760441 9.282869 10.978592 4.518596 2.382243 1.804782 0.000000 6.936271 2.133727 7.675370 9.879030 6.637312 7.267987 8.770275 8.302755 8.524721 5.196700 9.690611 7.052796 9.477414 5.126362 4.228864 8.170556 9.305023 4.096041 2.877220 2.776761 1.107581 7.834512 8.529414 9.886278 10.546149 6.225079 10.455916 7.845173 6.130424 4.766738 8.302186 10.188999 4.520777 2.385337 1.804807 1.809361 0.000000 0.5222567 0.1988281 0.1658388 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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11098 LenP2D= 35924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.835240595375 -915.894035550858 -0.058794955483 -916.031744695785 -0.137709144927 -915.510491475277 0.521253220508 -916.070385182113 -0.559893706836 -916.124068806048 -0.053683623935 -916.125440505698 -0.001371699650 -916.125535913665 -0.000095407967 -916.125566260433 -0.000030346768 -916.125570555058 -0.000004294625 -916.125397308575 0.000173246483 -916.125397555859 -0.000000247283 -916.125397489995 0.000000065864 -916.125397741915 -0.000000251920 -916.125397770491 -0.000000028576 -916.125397771587 -0.000000001095 -916.125397771641 -0.000000000054 -916.125397771719 -0.000000000078 -916.125397772 18 9.123438754204e+02 -5.360001387126e+03 1.919046322427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44520963e-01 -5.34997068e-01 8.04656012e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010447915 0.003701326 0.025612143 0.010298344 -0.001292347 -0.008324595 -0.024582134 -0.007249698 0.002089170 -0.019305132 0.001146783 -0.002163165 -0.009931027 0.006269143 -0.013086195 -0.003009505 0.018164823 -0.010368687 0.032071142 0.004781294 0.004147566 0.015037683 -0.000954141 -0.006107322 0.010397397 0.013550644 0.004086580 -0.002834871 0.000896769 0.002401641 -0.001703373 0.002223608 -0.003999048 0.005593210 -0.011635608 0.004324171 -0.012413606 -0.006352448 -0.003506754 -0.008519696 0.000526304 -0.005272970 -0.004430668 -0.001148459 0.010072156 0.009906564 -0.009568951 0.006341157 -0.014698164 0.000205290 -0.006869270 -0.002063458 0.000423034 0.001532928 0.004099142 -0.000170582 0.000688036 -0.001784894 0.000129785 -0.011061316 0.003909678 -0.000354356 -0.013065198 -0.002164561 0.001883580 0.003036079 -0.000237497 -0.003436522 0.000860775 -0.000423602 -0.000950708 0.001167301 0.000437798 -0.000115481 -0.001330525 0.003375041 -0.001030931 0.001119780 -0.002243834 0.001275119 -0.001208033 -0.009733231 -0.001775087 0.000345587 -0.001489459 0.000625393 -0.000197259 -0.000945186 0.000208847 -0.001936575 -0.000020144 -0.003869972 0.000240303 -0.002098680 -0.003032560 -0.001012594 0.002806388 -0.000339128 -0.003219405 0.005135436 -0.000742744 0.004579678 0.006052125 -0.000982008 0.005573597 0.003257450 0.004713575 0.007296244 0.001807411 -0.005723587 0.007214018 0.032071142 0.007578874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.137583141602 -916.137640285853 -0.000057144251 -916.137639785374 0.000000500479 -916.137640657457 -0.000000872083 -916.137640911584 -0.000000254127 -916.137640951454 -0.000000039870 -916.137640952539 -0.000000001085 -916.137640952660 -0.000000000121 -916.137640952674 -0.000000000014 -916.137640952680 -0.000000000006 -916.137640953 10 9.116536010682e+02 -5.334859088890e+03 1.906795781688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85935 0.94799 0.92237 1.09356 1.33566 0.99626 0.31248 0.54213 0.29285 1.13233 0.85936 0.94543 0.90164 0.97414 1.28838 1.16630 0.17106 0.45870 0.36821 1.15920 0.83097 0.81429 0.74301 1.00718 0.93446 1.13861 0.19733 0.10845 0.37417 1.15989 0.83020 0.89087 0.77054 1.06332 0.87184 0.93713 0.30152 -0.04613 0.28270 1.17450 0.81364 0.73823 0.62257 0.92637 0.83512 0.72563 0.10685 0.06994 0.02035 1.17438 0.81369 0.75251 0.43941 0.86418 0.91943 0.80783 -0.08632 -0.09606 0.15253 1.17445 0.81376 0.78103 0.29143 0.81702 0.93060 0.80356 0.17344 -0.01839 0.21423 1.17433 0.81425 0.73332 0.63105 0.92155 0.75765 0.94903 0.13777 0.05927 0.19290 1.17431 0.81379 0.75220 0.46138 0.90362 0.90184 0.81882 -0.11817 -0.03117 0.13227 1.17433 0.81391 0.74873 0.41844 0.87769 0.81606 0.91353 -0.16952 0.19844 -0.22758 1.17439 0.81416 0.73628 0.66696 0.83029 0.85959 0.92707 0.14089 0.12813 0.21375 1.17437 0.81398 0.75192 0.55955 0.90853 0.91615 0.79476 0.18232 0.05978 0.22924 1.17438 0.81402 0.75311 0.56484 0.90682 0.91588 0.79038 0.17622 0.07815 0.21693 1.17438 0.81399 0.75115 0.55561 0.92713 0.76989 0.91643 0.10775 0.23564 0.11375 1.17438 0.81397 0.74974 0.58971 0.90608 0.75936 0.94666 0.02512 0.22653 0.21291 1.17443 0.81414 0.75708 0.52433 0.87688 0.93827 0.78238 0.01447 0.15053 0.18699 1.17442 0.81415 0.75591 0.53238 0.89260 0.92160 0.78658 0.10877 0.04219 0.19873 1.17434 0.81409 0.74870 0.55009 0.90832 0.79436 0.92647 0.03754 0.23731 0.16312 1.17431 0.81411 0.74397 0.53638 0.92659 0.81310 0.89906 0.09568 0.28105 0.06566 1.17449 0.81402 0.77703 0.32593 0.77681 0.81509 0.93226 -0.05632 0.17453 -0.05180 1.17435 0.81432 0.74829 0.68660 0.81797 0.94196 0.87510 0.14174 0.17728 0.15995 0.51530 0.24819 0.51375 0.24940 0.51353 0.25395 0.51410 0.25152 0.51333 0.22911 0.51241 0.21955 0.48649 0.16267 0.51336 0.23345 0.51151 0.21276 0.51521 0.25454 0.51518 0.25300 0.51163 0.23811 0.51577 0.24558 0.51308 0.24179 0.51166 0.26687 0.51175 0.26766 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.435044 -0.265548 -0.307667 -0.061901 -0.033198 0.258402 0.018865 -0.371126 0.191127 0.435975 -0.491492 -0.390599 -0.390713 -0.365716 -0.404464 -0.219504 -0.227341 -0.354332 -0.349906 0.317954 -0.537568 0.236514 0.236848 0.232524 0.234382 0.257567 0.268039 0.350843 0.253198 0.275726 0.230248 0.231816 0.250261 0.238642 0.245127 0.221465 0.220598 0.00000 8.12502874e-01 -6.21576915e-01 7.26481437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0652 -1.5799 1.8465 3.1892 -112.1915 -110.9484 -122.6652 2.6189 2.3323 -1.4604 3.0769 4.3199 -7.3968 2.6189 2.3323 -1.4604 137.1757 -21.2285 -2.8004 -27.5452 -76.8136 45.3764 -8.4771 -4.7864 2.5598 -22.7338 -5304.6484 -1884.6835 -694.9857 111.2773 152.9467 103.5625 47.2907 -55.2556 42.2828 -1350.7205 -1163.1217 -488.3914 81.9271 -9.1533 22.5415 0 -916.137641 3.465E-9 2.815E-5 2.2875652,3.2117666,-5.4993318,1.9471079,1.7340276,-1.0857443 C01 [X(C17H16N2O2)] 0.8125029 -0.6215769 0.7264814 @ -0.000002722 0.000013782 0.000013162 -0.000049201 0.000007272 0.000024807 0.000065679 0.000017068 0.000055073 0.000023550 -0.000037721 0.000009401 -0.000038633 -0.000003769 -0.000039360 0.000017484 -0.000011463 0.000030130 -0.000122140 0.000012642 -0.000019246 -0.000083366 -0.000010563 -0.000094539 0.000006502 0.000006091 -0.000026138 0.000006463 -0.000015281 0.000027089 0.000101687 0.000020391 0.000064313 0.000016847 0.000043179 -0.000000540 0.000018249 0.000046893 -0.000012830 0.000025265 0.000001722 -0.000019899 -0.000013798 0.000007992 -0.000004042 -0.000050364 -0.000014011 -0.000021466 0.000024890 -0.000042453 0.000017256 -0.000049658 0.000009932 -0.000012430 0.000005721 0.000001551 -0.000009213 0.000065753 -0.000017960 -0.000004474 0.000013276 -0.000008748 0.000002395 0.000015482 0.000006972 0.000020069 0.000003246 0.000007785 0.000012200 -0.000014414 -0.000003132 -0.000013092 0.000003990 -0.000002443 -0.000010076 -0.000001697 -0.000006455 -0.000000240 -0.000006597 -0.000004609 0.000000935 0.000011049 -0.000016170 -0.000001383 -0.000005410 -0.000001053 0.000001421 -0.000003820 -0.000000662 0.000002223 0.000006354 0.000001146 0.000001403 -0.000008530 0.000008552 -0.000004206 0.000009088 -0.000002580 0.000002633 0.000006803 -0.000003322 0.000002132 0.000007210 -0.000006135 0.000005902 -0.000001932 -0.000001240 0.000000146 -0.000002304 -0.000003201 0.000000481 264.1940999999998 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000214398 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19862.inp" -scrdir="/scratch/" chk=000214398-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214398 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000040 0.043217 0.013176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.306435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.2720094454 242 568 242 74 74 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 37 37 37 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 0 264.1940999999998 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.388885 0.000000 2.457404 6.477701 0.000000 4.393722 8.543976 2.325217 0.000000 1.491755 5.764559 1.465118 3.606715 0.000000 2.490637 6.538702 2.306015 3.635679 1.549529 0.000000 3.356113 7.582893 1.412161 1.314311 2.412901 2.331967 0.000000 3.210044 6.948173 1.473824 2.509549 2.690431 3.761049 2.352808 0.000000 3.402692 7.585398 2.317233 2.586027 2.449662 1.424141 1.472818 3.632872 0.000000 2.409154 4.238130 2.505887 4.758306 1.528354 2.601317 3.636485 3.406723 3.664667 0.000000 4.426147 8.231083 2.347303 1.517570 3.793534 4.388951 2.244083 1.587317 3.715392 4.705762 0.000000 3.252957 6.675421 3.685919 4.943164 2.659669 1.404050 3.670541 5.131816 2.457944 3.272903 5.786924 0.000000 4.626949 8.627401 3.701114 3.357587 3.787367 2.467353 2.625942 4.941197 1.406868 4.916378 4.740731 2.871461 0.000000 3.724490 3.683416 2.932837 4.884014 2.547327 3.332044 3.922258 3.670435 4.085250 1.419514 4.770074 4.029076 5.247892 0.000000 2.729787 3.763804 3.750669 6.052124 2.566202 3.545671 4.912680 4.496206 4.810415 1.411472 5.926667 3.814481 5.989851 2.437780 0.000000 4.505379 7.831961 4.669480 5.376347 3.910235 2.422150 4.250687 6.121981 2.802710 4.618430 6.486921 1.417795 2.463680 5.192403 5.212345 0.000000 5.064796 8.724919 4.676521 4.734082 4.346419 2.812352 3.850710 6.044858 2.420050 5.290865 6.053815 2.468191 1.415485 5.706704 6.141557 1.418782 0.000000 4.842967 2.383521 4.309270 6.228063 3.846272 4.594662 5.314630 4.877564 5.427610 2.455737 6.009333 5.048343 6.509425 1.404559 2.820974 6.186957 6.829702 0.000000 4.130612 2.498837 4.914083 7.194492 3.867789 4.762598 6.095600 5.535907 6.005425 2.459141 6.975396 4.887472 7.134597 2.825553 1.413949 6.213489 7.209126 2.455043 0.000000 5.007362 1.403733 5.136425 7.267304 4.365244 5.190101 6.260094 5.693843 6.261137 2.837729 7.009010 5.416867 7.356697 2.442929 2.444548 6.644076 7.510529 1.418476 1.416485 0.000000 7.011308 1.464459 7.520826 9.700507 6.646682 7.441204 8.683362 7.981728 8.615934 5.142848 9.367326 7.427355 9.656927 4.893650 4.303645 8.606711 9.639517 3.724994 2.890685 2.452242 0.000000 3.780270 6.311104 2.146077 3.335662 3.150585 4.364790 3.179858 1.103861 4.388119 3.367666 2.253618 5.676761 5.712617 3.320855 4.401889 6.748481 6.764437 4.319388 5.206464 5.169905 7.386983 0.000000 2.950737 7.351440 2.139298 3.187124 2.981834 4.170913 3.030123 1.107494 4.186461 3.769803 2.257682 5.470367 5.491746 4.334227 4.596842 6.519021 6.528418 5.485719 5.702748 6.082962 8.233036 1.794536 0.000000 5.292417 8.248115 3.025338 2.141830 4.477175 5.062083 2.938350 2.240720 4.359982 5.143455 1.106055 6.441778 5.306664 4.901760 6.416611 7.111603 6.633254 6.009660 7.311444 7.133956 9.473306 2.419812 3.065387 0.000000 4.898327 9.139364 3.195361 2.151455 4.553477 5.167093 3.044355 2.249158 4.460626 5.559656 1.103706 6.546404 5.395901 5.759525 6.679321 7.211940 6.725389 6.988896 7.775677 7.909579 10.214521 2.946852 2.439856 1.784515 0.000000 3.288314 6.119889 4.228582 5.813297 2.939838 2.177944 4.507890 5.604184 3.454311 3.147354 6.482824 1.094985 3.966429 4.028475 3.278461 2.192400 3.463450 4.831039 4.231156 4.918467 6.702786 6.032995 5.847067 7.134893 7.241881 0.000000 5.459015 9.487570 4.240492 3.241139 4.623646 3.458475 2.941698 5.280675 2.176250 5.791830 4.741515 3.965651 1.094264 6.006415 6.946502 3.462771 2.195434 7.281514 8.088880 8.232771 10.581688 6.080024 5.869180 5.221462 5.298692 5.060605 0.000000 0.992553 7.338897 2.703013 4.175531 2.027423 2.522282 3.219656 3.464903 3.170875 3.263913 4.404550 3.258332 4.247901 4.509789 3.668638 4.299557 4.707185 5.712264 5.078880 5.949361 7.967727 4.253055 3.131319 5.382801 4.742359 3.486308 5.015823 0.000000 4.110758 4.552589 2.615931 4.158679 2.734902 3.300631 3.348329 3.327534 3.667959 2.176676 4.118970 4.189928 4.771085 1.095846 3.429155 5.170976 5.415892 2.169767 3.921389 3.436837 5.857776 3.009717 4.208237 4.108178 5.180241 4.457867 5.382728 4.741274 0.000000 2.335521 4.668428 4.059754 6.315816 2.760220 3.675658 5.166534 4.788591 4.990070 2.161970 6.229298 3.823500 6.131120 3.424621 1.093254 5.214391 6.208699 3.914063 2.179223 3.438330 4.969435 4.874052 4.662883 6.868872 6.855145 3.194601 7.113771 3.197112 4.325903 0.000000 5.300278 8.201479 5.705647 6.469217 4.824085 3.417356 5.344617 7.163209 3.898299 5.366013 7.578142 2.178468 3.449574 5.944114 5.758578 1.095685 2.177561 6.789975 6.636374 7.106020 8.859779 7.757109 7.525080 8.197268 8.298471 2.522555 4.362000 5.113881 6.021279 5.702470 0.000000 6.124184 9.658393 5.715416 5.515447 5.441038 3.907692 4.781164 7.046575 3.417292 6.365318 6.918457 3.453557 2.178038 6.722899 7.191852 2.177781 1.095477 7.799302 8.219276 8.489915 10.566905 7.781215 7.538793 7.458025 7.544779 4.360248 2.531458 5.709893 6.389098 7.245599 2.496476 0.000000 5.836091 2.559655 4.978419 6.649281 4.731996 5.373343 5.862788 5.445793 6.035721 3.455854 6.407223 5.843755 7.032456 2.186050 3.914975 6.859568 7.392096 1.094218 3.436463 2.166830 4.021005 4.777379 6.167665 6.222361 7.421208 5.708808 7.712782 6.671205 2.523457 5.008096 7.454487 8.302414 0.000000 4.737165 2.791615 5.860815 8.168027 4.736098 5.600147 7.053779 6.438777 6.910028 3.442289 7.926748 5.573190 8.007999 3.919585 2.171134 6.879338 7.979896 3.454315 1.094170 2.192738 2.589599 6.125915 6.478052 8.308443 8.667990 4.771996 8.997998 5.658667 5.015387 2.500288 7.185590 8.967000 4.347811 0.000000 8.074073 2.048181 8.444948 10.564315 7.641942 8.407766 9.585818 8.862859 9.537362 6.121986 10.203951 8.386849 10.548981 5.715321 5.369848 9.515691 10.526430 4.431422 3.963126 3.328673 1.099881 8.196717 9.161968 10.224406 11.070680 7.681143 11.448551 9.033469 6.600740 6.065665 9.740499 11.424923 4.486298 3.683535 0.000000 6.820276 2.133709 7.504210 9.741870 6.649689 7.618031 8.762732 7.816965 8.808618 5.194266 9.280664 7.704752 9.941596 5.123712 4.228941 8.973196 10.002160 4.094458 2.877249 2.776748 1.107574 7.207431 7.935318 9.435394 10.043213 6.971938 10.865584 7.792855 6.126303 4.760441 9.282869 10.978592 4.518597 2.382242 1.804782 0.000000 6.936271 2.133727 7.675371 9.879030 6.637312 7.267988 8.770275 8.302755 8.524721 5.196700 9.690612 7.052797 9.477415 5.126362 4.228864 8.170556 9.305023 4.096041 2.877220 2.776762 1.107580 7.834513 8.529414 9.886278 10.546149 6.225079 10.455916 7.845173 6.130424 4.766738 8.302186 10.188999 4.520777 2.385336 1.804807 1.809360 0.000000 C17H16N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,17,16,13,12,14,15,18,19,11,8,10,20,9,6,7,5,4,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:37OONN2CC3C3CC3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s1s3;s5;s3s4;s3;s6s7;s5;s4s8;s6;s9;s10;s10;s12;s13s16;s14;s15;s2s18s19;s2;s8;s8;s11;s11;s12;s13;s1;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5222566 0.1988281 0.1658388 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= 12561 NPrTT= 64750 LenC2= 11098 LenP2D= 35924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.18D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -915.857607202246 -915.894446223178 -0.036839020932 -916.037381380167 -0.142935156989 -915.576729874317 0.460651505850 -916.093997225309 -0.517267350992 -916.135593191703 -0.041595966394 -916.137430595430 -0.001837403727 -916.137567128765 -0.000136533335 -916.137591457378 -0.000024328614 -916.137597479022 -0.000006021643 -916.137602172925 -0.000004693903 -916.137602600984 -0.000000428059 -916.137602406068 0.000000194916 -916.137602767430 -0.000000361362 -916.137602800703 -0.000000033272 -916.137602801171 -0.000000000468 -916.137602801314 -0.000000000143 -916.137602801298 0.000000000015 -916.137602801 18 9.116538298377e+02 -5.334859318820e+03 1.906795876735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468246. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.08D+02 1.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.84D+02 2.69D+00. 111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.86D-01 6.75D-02. 111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.16D-04 1.92D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.01D-07 2.17D-05. 12 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.78D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.12D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.582 -6.729 207.098 -18.204 9.366 145.875 465.308 -40.353 378.450 -57.019 42.457 303.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3487.300S 2017-11-25T09:12:43.000+01:00 -18.79292 -18.76901 -14.01664 -13.97847 -10.00864 -9.96454 -9.96330 -9.95185 -9.93416 -9.92731 -9.92591 -9.92312 -9.91929 -9.91885 -9.91840 -9.91786 -9.91022 -9.90622 -9.90571 -9.90419 -9.90236 -0.96829 -0.94926 -0.90282 -0.80922 -0.78595 -0.77476 -0.72104 -0.70277 -0.68725 -0.67819 -0.65778 -0.64706 -0.61195 -0.58148 -0.55489 -0.55280 -0.54194 -0.52261 -0.50582 -0.48410 -0.47744 -0.45077 -0.44499 -0.43090 -0.42189 -0.41972 -0.41332 -0.41118 -0.39840 -0.39590 -0.37888 -0.37132 -0.37027 -0.36734 -0.35664 -0.34837 -0.34134 -0.33564 -0.32818 -0.32663 -0.31337 -0.31148 -0.30343 -0.29578 -0.27879 -0.27476 -0.25047 -0.23563 -0.22716 -0.22505 -0.21206 -0.19192 -0.17970 -0.07270 -0.05360 -0.03730 -0.02774 0.01826 0.04287 0.04894 0.06811 0.08811 0.09043 0.09465 0.09471 0.10101 0.10682 0.11206 0.12360 0.12759 0.13158 0.13513 0.14616 0.15356 0.15509 0.15773 0.16329 0.16714 0.17803 0.18006 0.18642 0.19306 0.19966 0.19979 0.21130 0.21381 0.22050 0.22390 0.22996 0.23729 0.24146 0.25433 0.25751 0.25984 0.26849 0.27555 0.28715 0.28955 0.29465 0.29728 0.30088 0.30995 0.32167 0.32362 0.32713 0.33192 0.34085 0.34426 0.34704 0.35416 0.36209 0.36697 0.37156 0.37766 0.38049 0.38771 0.39568 0.40275 0.40416 0.41025 0.41405 0.42229 0.42492 0.43360 0.44533 0.45120 0.45237 0.46704 0.46955 0.47719 0.49205 0.49754 0.50815 0.50982 0.52063 0.53327 0.53939 0.56821 0.58069 0.59953 0.60967 0.61188 0.62507 0.63101 0.63966 0.65382 0.65919 0.67047 0.68005 0.69460 0.70378 0.72446 0.74019 0.75935 0.77418 0.78807 0.79315 0.81601 0.82871 0.86322 0.86688 0.88187 0.90239 0.92037 0.92451 0.93646 0.95643 0.96303 0.96352 0.97136 0.99358 1.00394 1.01237 1.02396 1.04657 1.05537 1.05807 1.07566 1.08050 1.10082 1.11250 1.13501 1.15319 1.16777 1.17967 1.19025 1.21115 1.22516 1.24192 1.27820 1.29761 1.31744 1.35800 1.40590 1.46217 1.47742 1.49999 1.59394 1.76463 1.80329 22.26764 22.37158 22.50918 22.51184 22.53238 22.56591 22.57744 22.58196 22.61513 22.62556 22.65038 22.68836 22.69460 22.70566 22.73071 22.78009 22.80042 31.53500 31.59061 41.54904 41.56102 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.435050 -0.265592 -0.307631 -0.061803 -0.033085 0.258271 0.018688 -0.371176 0.191163 0.436323 -0.491532 -0.390602 -0.390695 -0.365878 -0.404645 -0.219489 -0.227341 -0.354291 -0.350020 0.318036 -0.537531 0.236540 0.236844 0.232568 0.234386 0.257573 0.268032 0.350838 0.253246 0.275726 0.230246 0.231819 0.250248 0.238664 0.245124 0.221450 0.220578 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 O O N N C C C C C C C C C C C C C C C C C -0.084213 -0.265592 -0.307631 -0.061803 -0.033085 0.258271 0.018688 0.102208 0.191163 0.436323 -0.024578 -0.133029 -0.122663 -0.112632 -0.128919 0.010757 0.004478 -0.104043 -0.111356 0.318036 0.149620 0.00000 -8.44495238e-01 6.35301004e-01 6.75741198e-01 2.63582472e+02 -6.72909798e+00 2.07098390e+02 -1.82042935e+01 9.36636644e+00 1.45875165e+02 -6.7339 -5.5126 0.0005 0.0006 0.0009 2.0893 28.8559 37.0982 42.4083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6651 37.0634 42.3525 89.7409 97.0481 118.4739 139.3891 160.0210 175.4486 185.2045 225.2398 236.5303 256.4186 295.1400 322.4258 337.2667 370.8781 379.9083 416.0828 432.9276 444.2840 448.5396 492.5848 521.3995 532.0666 571.8246 583.6033 629.9216 650.0726 656.1478 683.8444 730.9276 739.1963 757.6456 769.5423 778.5349 818.6828 821.0003 832.1120 854.0000 883.8474 894.9247 910.7580 919.3706 931.7488 961.9181 965.8352 975.1889 987.3406 988.6061 996.1715 1003.9126 1020.9026 1072.8239 1087.2387 1111.9889 1113.4023 1138.9883 1153.8628 1156.2378 1159.4525 1164.7604 1176.0995 1181.4732 1205.9752 1212.1587 1227.2688 1263.4752 1282.3721 1290.9124 1301.3117 1324.9371 1359.4741 1378.1754 1399.9194 1414.2939 1437.0374 1447.3883 1458.8448 1464.6007 1467.2116 1472.6258 1499.9520 1501.7787 1584.9552 1591.6519 1616.3347 1622.7503 1642.4063 2958.8056 2981.3184 3004.3320 3045.0355 3046.2967 3069.7245 3124.6741 3132.2400 3137.1141 3145.9818 3152.5773 3158.2606 3167.2015 3170.7783 3177.2708 3542.6249 4.0324 5.5591 4.6132 3.6342 3.7118 1.9977 4.0891 5.0483 4.0687 4.0598 3.7065 1.3001 3.6809 4.8536 3.3006 3.6471 2.2011 2.3229 2.9990 5.4301 3.9227 4.0517 4.2170 2.9152 6.0810 4.3143 6.0329 7.0991 5.0572 4.8351 6.0221 4.1627 4.1705 3.4845 5.2106 1.5297 1.4834 1.5100 1.7009 3.3120 2.0522 2.1197 4.4406 5.8714 3.9075 1.4067 1.5253 1.3700 5.3730 7.7804 1.3318 2.5741 2.2166 1.6301 2.3110 1.3166 1.2602 2.5212 1.5510 1.3763 1.5714 1.1678 1.3624 1.4431 1.3224 2.2759 3.4841 2.6387 1.4212 1.3325 1.4234 2.3496 2.5910 5.2985 5.3761 4.1449 1.1741 2.5906 2.3619 1.1909 1.0499 1.0740 2.4309 1.1164 7.5644 7.1656 7.9732 6.5233 9.1467 1.0330 1.0613 1.0647 1.0999 1.1039 1.1048 1.0993 1.0858 1.0887 1.0903 1.0878 1.0956 1.0955 1.0999 1.0953 1.0658 0.0020 0.0045 0.0049 0.0172 0.0206 0.0165 0.0468 0.0762 0.0738 0.0820 0.1108 0.0429 0.1426 0.2491 0.2022 0.2444 0.1784 0.1975 0.3059 0.5996 0.4562 0.4803 0.6029 0.4669 1.0143 0.8312 1.2106 1.6597 1.2592 1.2265 1.6592 1.3103 1.3426 1.1785 1.8180 0.5463 0.5858 0.5997 0.6939 1.4232 0.9446 1.0002 2.1702 2.9240 1.9987 0.7669 0.8383 0.7676 3.0860 4.4802 0.7787 1.5285 1.3612 1.1054 1.6095 0.9592 0.9204 1.9270 1.2167 1.0840 1.2446 0.9334 1.1103 1.1868 1.1331 1.9703 3.0919 2.4819 1.3770 1.3083 1.4202 2.4301 2.8213 5.9294 6.2076 4.8847 1.4286 3.1976 2.9616 1.5051 1.3317 1.3723 3.2224 1.4835 11.1959 10.6954 12.2729 10.1209 14.5371 5.3284 5.5577 5.6622 6.0088 6.0357 6.1338 6.3238 6.2765 6.3126 6.3577 6.3701 6.4384 6.4746 6.5153 6.5147 7.8807 1.0858 0.0329 0.1171 3.0205 4.6745 0.5204 5.7501 1.9493 0.7269 1.1619 7.9175 0.2355 1.6496 3.8600 3.6682 25.2376 42.2489 38.6309 0.3223 1.6309 2.5236 15.6218 7.8931 8.5631 4.7861 45.1469 11.9938 2.5575 13.7681 14.7848 1.5318 0.6062 5.9318 19.3928 3.7926 55.6480 27.2114 17.2918 28.0496 37.0950 42.2067 32.0890 32.2173 45.5193 12.9716 0.5555 0.7248 1.4801 11.5178 46.0675 0.2105 14.7600 3.8003 0.5059 5.7444 6.3938 0.1827 53.1559 79.4887 2.0053 1.4198 2.8498 108.2005 2.7228 17.9414 70.0451 162.7871 47.3945 23.6033 6.8273 2.2862 93.0746 105.0242 31.0384 1.9712 5.9721 9.7123 13.8151 41.6331 10.1705 13.2398 52.0677 92.4755 2.5846 12.7574 10.9895 44.0308 79.5141 50.6230 72.8051 44.0535 65.6579 20.1231 49.2915 39.9503 27.3545 0.9081 6.8116 9.4612 11.1380 13.7514 7.5958 22.5560 4.4482 10.4971 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 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