Gaussian 09 GINC-KIMIK2034 CBGUSER 000075523 EM64L-G09RevD.01 10-Jun-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 288.2567999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23297.inp" -scrdir="/scratch/" chk=000075523.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075523 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 12 12 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 2 3 5 4 6 9 25 26 10 27 28 7 13 8 14 9 11 10 12 15 16 17 19 18 20 21 29 22 30 23 31 24 32 21 33 22 34 23 35 24 36 37 38 39 40 1.336 1.5252 1.4712 1.5252 1.4712 1.5022 1.0942 1.0943 1.5022 1.0943 1.0944 1.3781 1.3864 1.378 1.3864 1.3771 1.3973 1.3772 1.3973 1.3834 1.3833 1.4067 1.4079 1.4067 1.4079 1.4048 1.081 1.4048 1.0811 1.4033 1.0848 1.4035 1.0848 1.4078 1.087 1.4078 1.0869 1.4087 1.0871 1.4087 1.0871 1.0873 1.0873 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 1 9 9 25 2 2 2 10 10 27 1 1 7 2 2 8 5 5 9 6 6 10 3 3 7 4 4 8 7 7 17 8 8 18 5 5 21 6 6 22 9 9 23 10 10 24 11 11 21 12 12 22 11 11 23 12 12 24 13 13 17 14 14 18 15 15 19 16 16 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 3 5 5 4 6 6 9 25 26 25 26 26 10 27 28 27 28 28 7 13 13 8 14 14 9 11 11 10 12 12 7 15 15 8 16 16 17 19 19 18 20 20 21 29 29 22 30 30 23 31 31 24 32 32 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 19 39 39 20 40 40 126.1289 126.9159 106.9552 126.1289 126.9159 106.9552 102.4548 111.6029 111.6058 109.2007 109.199 112.2859 102.4548 111.6071 111.6015 109.2041 109.1991 112.283 108.7218 132.2814 118.9968 108.7253 132.2814 118.9933 111.6133 124.4782 123.9085 111.6106 124.4855 123.9039 110.2549 129.9684 119.7767 110.2541 129.9657 119.7802 116.3335 116.3916 127.2749 116.3298 116.3953 127.2749 118.8562 123.5105 117.6333 118.8562 123.5073 117.6365 118.5236 121.0931 120.3833 118.5238 121.101 120.3752 120.0854 120.5008 119.4138 120.0854 120.5056 119.409 120.1905 120.4457 119.3638 120.1945 120.4457 119.3598 121.2499 119.4471 119.303 121.2499 119.4419 119.3083 121.2092 119.4541 119.3368 121.2023 119.4495 119.3482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 6 6 6 1 1 4 4 1 1 25 25 26 26 2 2 27 27 28 28 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 3 3 7 7 4 4 8 8 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 5 5 29 29 6 6 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 20 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 6 4 6 9 25 26 9 25 26 7 13 7 13 10 27 28 10 27 28 8 14 8 14 7 15 7 15 7 15 8 16 8 16 8 16 9 11 9 11 21 29 21 29 10 12 10 12 22 30 22 30 3 15 3 15 17 19 17 19 4 16 4 16 18 20 18 20 23 31 23 31 24 32 24 32 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 17 37 17 37 18 38 18 38 19 39 19 39 20 40 20 40 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 40 179.9721 -0.014 -0.014 180.0 -179.9786 63.2962 -63.2543 0.0097 -116.7154 116.7341 179.9781 -0.0168 -0.0102 179.995 -179.9747 63.2944 -63.2521 0.0136 -116.7173 116.7362 179.978 -0.0168 -0.0102 179.995 -0.0063 179.9993 118.4293 -61.565 -118.4446 61.5611 -0.013 -179.9929 118.4289 -61.5509 -118.4463 61.5738 0.0063 -179.9973 -179.9981 -0.0017 179.9905 -0.0059 -0.0039 179.9997 0.0019 -179.9923 179.9975 0.0033 179.9951 -0.0059 0.0008 179.9997 0.0003 179.9953 -179.9961 -0.0011 0.0019 -179.9991 179.9978 -0.0031 0.0075 179.9898 -179.9983 -0.016 -0.003 -179.9908 -179.9964 0.0158 179.9943 -0.0022 0.0004 -179.9961 179.9881 -0.0131 0.0098 -179.9914 0.0035 -179.9981 -179.9955 0.003 0.0081 -179.9988 -179.993 0.0001 -0.0014 -179.9935 179.9849 -0.0073 -0.01 179.9974 -179.9962 0.0111 0.0093 179.9958 -179.9941 -0.0075 -0.005 179.9959 179.996 -0.0031 0.0047 -179.9991 -179.9988 -0.0026 -0.0048 -179.9978 179.9965 0.0034 -0.0091 -179.9957 179.9924 0.0059 0.0053 -179.9956 179.9976 -0.0033 -0.0092 179.9947 179.9976 0.0015 0.0051 179.9981 179.9978 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13420 LenP2D= 43228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.00755 0.01388 0.01388 0.01625 0.01625 0.01840 0.01841 0.01979 0.01979 0.01987 0.01987 0.01992 0.01992 0.02005 0.02005 0.02007 0.02007 0.02009 0.02010 0.02013 0.02013 0.02078 0.02078 0.02115 0.02115 0.02159 0.02159 0.02185 0.02185 0.02299 0.02299 0.02935 0.04827 0.04827 0.06142 0.07034 0.08717 0.08768 0.09549 0.09549 0.14605 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16052 0.21569 0.22061 0.22062 0.22213 0.22320 0.23309 0.23400 0.23691 0.23909 0.24484 0.24653 0.24905 0.24974 0.24992 0.25000 0.25988 0.28067 0.29051 0.31208 0.31268 0.33006 0.34313 0.34323 0.34328 0.34480 0.34599 0.35131 0.35136 0.35145 0.35150 0.35151 0.35156 0.35169 0.35194 0.35418 0.35452 0.35872 0.36112 0.37212 0.38065 0.40860 0.41108 0.41731 0.41878 0.42816 0.42859 0.43233 0.44483 0.44589 0.44608 0.45279 0.45303 0.45798 0.46302 0.46873 0.47012 0.47487 0.47832 0.47985 0.49153 0.60303 RFO step: Lambda=-7.35619871D-06. 1 2 0.00114090 0.00000036 0.00000057 0.00000049 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.60483 2.92135 2.79478 2.92135 2.79478 2.88084 2.09435 2.09434 2.88084 2.09435 2.09434 2.71550 2.66361 2.71549 2.66362 2.68805 2.69741 2.68806 2.69740 2.63864 2.63863 2.71333 2.71343 2.71332 2.71344 2.70824 2.06411 2.70823 2.06410 2.71684 2.07071 2.71684 2.07071 2.65476 2.07198 2.65476 2.07198 2.65228 2.07196 2.65227 2.07196 2.07209 2.07209 2.07191 2.07191 2.17025 2.23417 1.87876 2.17024 2.23419 1.87876 1.82117 1.94028 1.94029 1.95143 1.95147 1.86116 1.82118 1.94029 1.94028 1.95143 1.95146 1.86116 1.87987 2.35091 2.05241 1.87987 2.35091 2.05240 1.95765 2.17040 2.15514 1.95765 2.17040 2.15514 1.88732 2.31685 2.07902 1.88731 2.31686 2.07902 2.03112 2.03355 2.21851 2.03112 2.03355 2.21851 2.07731 2.13342 2.07245 2.07731 2.13342 2.07245 2.07002 2.12388 2.08929 2.07002 2.12388 2.08928 2.09230 2.09425 2.09663 2.09230 2.09426 2.09663 2.09545 2.09208 2.09565 2.09545 2.09207 2.09566 2.14284 2.06468 2.07567 2.14284 2.06468 2.07566 2.13319 2.07129 2.07870 2.13320 2.07128 2.07871 3.14155 -0.00002 -0.00002 3.14159 -3.14155 1.03536 -1.03521 0.00003 -2.10625 2.10636 3.14155 -0.00006 -0.00003 3.14155 -3.14154 1.03535 -1.03521 0.00004 -2.10625 2.10636 3.14154 -0.00007 -0.00003 3.14154 -0.00003 3.14158 2.09879 -1.04279 -2.09888 1.04272 -0.00003 3.14158 2.09881 -1.04277 -2.09887 1.04274 0.00001 3.14159 -3.14157 0.00002 -3.14159 0.00000 -0.00002 3.14157 0.00002 3.14159 -3.14156 0.00001 -3.14158 -0.00001 -0.00002 3.14156 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00001 3.14159 -3.14156 0.00002 0.00000 -3.14158 3.14157 -0.00002 3.14157 -0.00002 -0.00001 3.14159 3.14157 -0.00002 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00000 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0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 2.60463 2.91969 2.79270 2.91969 2.79270 2.87908 2.09465 2.09465 2.87908 2.09465 2.09465 2.71554 2.66343 2.71553 2.66343 2.68834 2.69562 2.68834 2.69562 2.63818 2.63818 2.71330 2.71348 2.71330 2.71348 2.70784 2.06426 2.70784 2.06427 2.71697 2.07059 2.71697 2.07059 2.65503 2.07177 2.65503 2.07177 2.65225 2.07175 2.65225 2.07175 2.07183 2.07183 2.07163 2.07163 2.16924 2.23444 1.87951 2.16926 2.23442 1.87951 1.82108 1.94111 1.94111 1.95131 1.95133 1.85995 1.82108 1.94111 1.94112 1.95131 1.95133 1.85995 1.87980 2.35140 2.05199 1.87980 2.35139 2.05199 1.95682 2.17049 2.15587 1.95682 2.17049 2.15588 1.88758 2.31759 2.07802 1.88757 2.31759 2.07802 2.03168 2.03384 2.21766 2.03168 2.03384 2.21767 2.07786 2.13357 2.07176 2.07785 2.13357 2.07176 2.07066 2.12438 2.08814 2.07066 2.12438 2.08814 2.09201 2.09367 2.09750 2.09202 2.09367 2.09750 2.09504 2.09140 2.09674 2.09504 2.09139 2.09675 2.14234 2.06410 2.07675 2.14234 2.06410 2.07675 2.13293 2.07026 2.08000 2.13293 2.07025 2.08000 3.14158 0.00000 0.00000 -3.14158 -3.14156 1.03510 -1.03502 0.00002 -2.10650 2.10657 3.14157 -0.00003 -0.00001 3.14157 -3.14157 1.03510 -1.03503 0.00001 -2.10651 2.10656 3.14157 -0.00003 -0.00001 3.14158 -0.00002 3.14158 2.09967 -1.04191 -2.09973 1.04187 -0.00001 3.14159 2.09968 -1.04190 -2.09972 1.04188 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00000 -3.14158 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000691 0.000128 0.004953 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.190591e-06 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 2 3 5 4 6 9 25 26 10 27 28 7 13 8 14 9 11 10 12 15 16 17 19 18 20 21 29 22 30 23 31 24 32 21 33 22 34 23 35 24 36 37 38 39 40 1.3784 1.5459 1.4789 1.5459 1.4789 1.5245 1.1083 1.1083 1.5245 1.1083 1.1083 1.437 1.4095 1.437 1.4095 1.4225 1.4274 1.4225 1.4274 1.3963 1.3963 1.4358 1.4359 1.4358 1.4359 1.4331 1.0923 1.4331 1.0923 1.4377 1.0958 1.4377 1.0958 1.4048 1.0964 1.4048 1.0964 1.4035 1.0964 1.4035 1.0964 1.0965 1.0965 1.0964 1.0964 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 4 1 1 1 9 9 25 2 2 2 10 10 27 1 1 7 2 2 8 5 5 9 6 6 10 3 3 7 4 4 8 7 7 17 8 8 18 5 5 21 6 6 22 9 9 23 10 10 24 11 11 21 12 12 22 11 11 23 12 12 24 13 13 17 14 14 18 15 15 19 16 16 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 3 5 5 4 6 6 9 25 26 25 26 26 10 27 28 27 28 28 7 13 13 8 14 14 9 11 11 10 12 12 7 15 15 8 16 16 17 19 19 18 20 20 21 29 29 22 30 30 23 31 31 24 32 32 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 19 39 39 20 40 40 124.3463 128.0086 107.6451 124.3454 128.0095 107.6451 104.3456 111.1699 111.1706 111.8086 111.8107 106.6368 104.3458 111.1703 111.1701 111.8088 111.8106 106.6367 107.7089 134.697 117.5941 107.7088 134.6972 117.5939 112.165 124.3546 123.4803 112.1651 124.3547 123.4802 108.1353 132.7458 119.1188 108.1351 132.7461 119.1188 116.3747 116.5139 127.1114 116.3749 116.514 127.1111 119.0211 122.2361 118.7428 119.0212 122.2362 118.7426 118.6033 121.6891 119.7077 118.6033 121.6895 119.7072 119.8798 119.992 120.1282 119.8797 119.992 120.1282 120.0607 119.8672 120.0722 120.0606 119.8668 120.0726 122.7756 118.2975 118.927 122.7756 118.2976 118.9268 122.223 118.676 119.101 122.2231 118.6756 119.1014 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3 3 5 5 2 2 2 5 5 5 2 2 3 3 1 1 1 6 6 6 1 1 4 4 1 1 25 25 26 26 2 2 27 27 28 28 1 1 13 13 1 1 7 7 2 2 14 14 2 2 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 3 3 7 7 4 4 8 8 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 5 5 29 29 6 6 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 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 20 20 20 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 6 4 6 9 25 26 9 25 26 7 13 7 13 10 27 28 10 27 28 8 14 8 14 7 15 7 15 7 15 8 16 8 16 8 16 9 11 9 11 21 29 21 29 10 12 10 12 22 30 22 30 3 15 3 15 17 19 17 19 4 16 4 16 18 20 18 20 23 31 23 31 24 32 24 32 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 17 37 17 37 18 38 18 38 19 39 19 39 20 40 20 40 13 37 13 37 14 38 14 38 15 39 15 39 16 40 16 179.9977 -0.0012 -0.0012 -180.0002 -179.9973 59.3216 -59.3134 0.0018 -120.6792 120.6857 179.9976 -0.0036 -0.0014 179.9973 -179.9971 59.3213 -59.3134 0.002 -120.6795 120.6857 179.9972 -0.0041 -0.0018 179.9968 -0.0015 179.9992 120.252 -59.7472 -120.2571 59.7437 -0.0015 179.9994 120.2528 -59.7463 -120.2565 59.7444 0.0005 179.9999 -179.9985 0.001 -179.9999 0.0 -0.0012 179.9986 0.0009 179.9996 -179.998 0.0007 -179.9994 -0.0003 -0.0009 179.9982 0.0007 -179.9999 -179.9988 0.0006 -0.0004 -180.0001 179.999 -0.0007 0.0004 179.9996 -179.9982 0.001 0.0002 -179.9994 179.9987 -0.0009 179.9987 -0.0009 -0.0004 179.9999 179.9988 -0.0013 -0.0002 -180.0003 0.0001 179.9998 179.9998 -0.0005 0.0006 -179.9999 180.001 0.0004 -0.0008 179.9997 179.9988 -0.0007 0.0001 -179.9997 -179.9994 0.0007 0.001 180.0004 180.0012 0.0006 0.0004 -179.9997 -179.9988 0.0011 0.0004 180.0 180.0001 -0.0003 -0.0006 179.9999 179.9995 0.0 -0.0004 -179.9999 -180.0002 0.0004 0.0005 180.0006 -180.0 0.0001 -0.0005 -180.0001 -180.0 0.0004 0.0006 -179.9999 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 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AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378418 0.000000 1.545913 2.587350 0.000000 2.587337 1.545911 4.033404 0.000000 1.478933 2.568641 2.441954 3.163238 0.000000 2.568653 1.478935 3.163280 2.441955 3.958580 0.000000 2.354791 3.697456 2.386912 4.550042 1.436979 4.902711 0.000000 3.697460 2.354790 4.550076 2.386912 4.902693 1.436977 6.044207 0.000000 2.425227 3.759723 1.524477 4.987711 2.372892 4.612149 1.422454 5.942237 0.000000 3.759719 2.425228 4.987730 1.524477 4.612116 2.372895 5.942215 1.422458 6.175308 0.000000 3.733987 5.027782 3.764564 5.677433 2.533255 6.299932 1.427406 7.382407 2.510185 7.144033 0.000000 5.027788 3.733987 5.677477 3.764563 6.299918 2.533254 7.382415 1.427405 7.144066 2.510186 8.748858 0.000000 2.665786 3.320197 3.842333 3.248174 1.409522 4.798805 2.434762 5.433057 3.672294 4.770885 2.896247 6.860241 0.000000 3.320223 2.665794 3.248240 3.842337 4.798828 1.409525 5.433105 2.434760 4.770953 3.672299 6.860290 2.896243 5.861777 0.000000 3.810323 5.118048 2.676437 6.382294 3.673790 5.839658 2.430245 7.219645 1.396306 7.541917 2.889506 8.347774 4.856346 5.775769 0.000000 5.118041 3.810322 6.382310 2.676437 5.839617 3.673790 7.219614 2.430246 7.541911 1.396304 8.347727 2.889505 5.775689 4.856346 8.917727 0.000000 4.324948 5.424377 4.790145 5.689241 2.877906 6.836076 2.433115 7.715249 3.773198 7.211719 1.435831 9.131732 2.491439 7.625766 4.319119 8.263573 0.000000 5.424393 4.324951 5.689301 4.790146 6.836078 2.877908 7.715278 2.433114 7.211777 3.773200 9.131759 1.435829 7.625735 2.491438 8.263649 4.319116 9.713817 0.000000 4.759237 6.121834 4.352264 6.954775 3.794362 7.253645 2.434993 8.456610 2.854801 8.372234 1.435886 9.766618 4.326070 7.592299 2.487713 9.630734 2.571243 9.987266 0.000000 6.121840 4.759240 6.954816 4.352266 7.253624 3.794364 8.456609 2.434997 8.372262 2.854804 9.766606 1.435889 7.592239 4.326070 9.630775 2.487713 9.987223 2.571240 10.879083 0.000000 3.898926 4.722546 4.796978 4.655860 2.449612 6.195856 2.770473 6.866189 4.188030 6.171007 2.458649 8.293377 1.433137 7.188921 5.084928 7.103518 1.404837 9.042097 3.820590 9.007437 0.000000 4.722568 3.898930 4.655926 4.796979 6.195873 2.449614 6.866235 2.770471 6.171078 4.188033 8.293423 2.458646 7.188910 1.433134 7.103607 5.084927 9.042120 1.404838 9.007499 3.820590 8.550341 0.000000 4.772206 6.142484 3.924659 7.230840 4.207647 7.048770 2.776854 8.373141 2.436948 8.525401 2.459808 9.579926 5.095214 7.125558 1.437687 9.861533 3.821015 9.598628 1.403527 10.805630 4.910781 8.484877 0.000000 6.142484 4.772207 7.230869 3.924661 7.048737 4.207648 8.373123 2.776857 8.525410 2.436950 9.579892 2.459807 7.125485 5.095213 9.861552 1.437691 9.598564 3.821009 10.805606 1.403523 8.484797 4.910778 10.913665 0.000000 2.203543 2.929579 1.108282 4.403860 3.205324 3.170045 3.153906 4.561522 2.192642 5.171844 4.466187 5.550944 4.555801 2.985432 3.060105 6.548844 5.514318 5.409236 4.939363 6.875226 5.527457 4.299940 4.372190 7.275086 0.000000 2.203549 2.929538 1.108277 4.403816 3.205372 3.169966 3.153957 4.561417 2.192665 5.171754 4.466250 5.550829 4.555870 2.985377 3.060118 6.548744 5.514394 5.409129 4.939416 6.875105 5.527534 4.299861 4.372225 7.274969 1.777609 0.000000 2.929567 2.203546 4.403856 1.108281 3.169999 3.205330 4.561477 3.153912 5.171816 2.192644 5.550887 4.466190 2.985360 4.555810 6.548818 3.060103 5.409162 5.514323 6.875171 4.939366 4.299863 5.527462 7.275044 4.372194 4.670769 4.997576 0.000000 2.929515 2.203541 4.403799 1.108277 3.169911 3.205367 4.561367 3.153952 5.171716 2.192663 5.550766 4.466246 2.985298 4.555870 6.548706 3.060120 5.409052 5.514391 6.875042 4.939418 4.299779 5.527533 7.274919 4.372228 4.997564 4.670713 1.777605 0.000000 3.035045 3.224655 4.446581 2.649883 2.195970 4.655397 3.448545 5.003343 4.566350 4.107956 3.987255 6.405671 1.092277 5.886173 5.830757 4.942137 3.459364 7.339723 5.418184 6.962753 2.180015 7.103623 6.163476 6.342322 5.091873 5.091944 2.284754 2.284765 0.000000 3.224690 3.035055 2.649963 4.446587 4.655439 2.195972 5.003414 3.448541 4.108046 4.566354 6.405747 3.987249 5.886197 1.092275 4.942240 5.830756 7.339782 3.459359 6.962841 5.418182 7.103662 2.180009 6.342419 6.163473 2.284832 2.284857 5.091882 5.091947 6.109014 0.000000 4.400789 5.592533 3.012478 6.982290 4.553775 6.065632 3.439261 7.492083 2.181253 8.000175 3.984798 8.490376 5.823179 5.741481 1.095771 9.394447 5.414886 8.219015 3.467533 9.841103 6.151470 6.957558 2.197519 10.218543 3.152682 3.152667 7.227888 7.227784 6.745170 4.780848 0.000000 5.592530 4.400795 6.982306 3.012486 6.065591 4.553780 7.492048 3.439265 8.000164 2.181255 8.490321 3.984797 5.741400 5.823184 9.394440 1.095771 8.218930 5.414883 9.841052 3.467530 6.957461 6.151471 10.218514 2.197517 7.227912 7.227820 3.152687 3.152681 4.780748 6.745176 9.969289 0.000000 5.419906 6.514936 5.821388 6.716777 3.974029 7.931717 3.438031 8.792938 4.692388 8.241242 2.199482 10.212890 3.477800 8.715234 5.020103 9.242869 1.096443 10.809571 2.856978 11.040121 2.173026 10.134213 4.243261 10.602733 6.524878 6.524956 6.386190 6.386077 4.348403 8.403681 6.101606 9.128681 0.000000 6.514956 5.419912 6.716841 5.821390 7.931722 3.974034 8.792973 3.438033 8.241308 4.692391 10.212923 2.199483 8.715204 3.477801 9.242955 5.020102 10.809574 1.096445 11.040172 2.856975 10.134190 2.173029 10.602807 4.243255 6.386270 6.386159 6.524884 6.524955 8.403621 4.348400 9.128779 6.101603 11.905454 0.000000 5.789661 7.135145 5.447276 7.870293 4.713754 8.312423 3.438626 9.482750 3.951008 9.323998 2.198174 10.812950 5.024509 8.684213 3.476142 10.543214 2.854847 11.068421 1.096436 11.893506 4.241931 10.101551 2.171242 11.760948 6.020569 6.020627 7.727956 7.727822 6.098719 8.058964 4.362370 10.683771 2.704551 12.125859 0.000000 7.135150 5.789662 7.870335 5.447277 8.312402 4.713752 9.482751 3.438627 9.324028 3.951011 10.812940 2.198173 8.684154 5.024503 10.543259 3.476146 11.068379 2.854838 11.893510 1.096436 10.101489 4.241923 11.760977 2.171244 7.728011 7.727885 6.020572 6.020629 8.058877 6.098709 10.683828 4.362370 12.125809 2.704539 12.921338 0.000000 4.820433 5.469529 5.838191 5.123650 3.432732 6.946497 3.866966 7.450828 5.283842 6.584081 3.447579 8.864952 2.178550 8.039690 6.164747 7.345781 2.160107 9.732171 4.721830 9.438392 1.096504 9.357040 5.905512 8.768157 6.551776 6.551858 4.665181 4.665117 2.478198 8.044955 7.237854 7.036225 2.485580 10.811746 4.971493 10.534059 0.000000 5.469557 4.820440 5.123724 5.838194 6.946524 3.432735 7.450888 3.866965 6.584168 5.283845 8.865018 3.447576 8.039691 2.178550 7.345893 6.164745 9.732212 2.160106 9.438477 4.721828 9.357055 1.096504 8.768262 5.905507 4.665264 4.665206 6.551782 6.551859 8.044926 2.478194 7.036346 7.237855 10.811788 2.485580 10.534145 4.971481 10.217876 0.000000 5.814004 7.172701 4.842703 8.305565 5.303184 8.000747 3.873249 9.357597 3.422784 9.573503 3.449316 10.520179 6.174968 7.959325 2.186742 10.921592 4.722781 10.448709 2.160746 11.781725 5.906131 9.272157 1.096407 11.943712 5.190828 5.190856 8.357269 8.357141 7.249192 7.100017 2.506862 11.300840 4.973668 11.420763 2.486195 12.712201 6.857670 9.459189 0.000000 7.172696 5.814003 8.305591 4.842702 8.000707 5.303185 9.357571 3.873251 9.573507 3.422782 10.520134 3.449318 7.959243 6.174969 10.921605 2.186740 10.448630 4.722780 11.781689 2.160747 9.272061 5.906132 11.943704 1.096407 8.357309 8.357189 5.190826 5.190856 7.099909 7.249191 11.300864 2.506850 11.420671 4.973667 12.712159 2.486206 9.459066 6.857669 12.984623 0.000000 0.5996551 0.1340254 0.1096937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13323 LenP2D= 42707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.97D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -922.595418414886 -922.706704997142 -0.111286582256 -922.894382914686 -0.187677917544 -922.891895976665 0.002486938021 -922.899134148143 -0.007238171479 -922.899798177605 -0.000664029462 -922.899838763571 -0.000040585966 -922.899850782744 -0.000012019173 -922.899836461932 0.000014320813 -922.899836960397 -0.000000498465 -922.899836907412 0.000000052984 -922.899837044158 -0.000000136746 -922.899837049480 -0.000000005322 -922.899837050119 -0.000000000639 -922.899837050287 -0.000000000168 -922.899837050313 -0.000000000026 -922.899837050 16 9.198887089395e+02 -5.744231901621e+03 2.100826240111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64948051e-05 2.69936475e-05 -1.33270135e-04 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 6 6 6 6 6 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 -0.029290523 0.001252116 0.000000013 0.029290814 -0.001255226 -0.000005786 -0.005742682 -0.007586348 0.000037655 0.005712705 0.007544099 0.000082920 0.041660226 -0.014961068 -0.000003473 -0.041683402 0.014987744 -0.000000647 -0.016731673 0.000269651 0.000000005 0.016732617 -0.000412762 0.000023910 -0.000471408 0.035858070 0.000001694 0.000444298 -0.035772544 -0.000027574 -0.009257121 -0.001878262 0.000007968 0.009258825 0.001911439 -0.000017603 0.009691049 -0.012402979 0.000005225 -0.009738906 0.012439095 -0.000008191 0.010933290 0.010749532 -0.000005932 -0.010748862 -0.010720858 0.000011926 0.000330449 -0.023005948 0.000004510 -0.000427142 0.022962577 -0.000012957 -0.014700617 0.016988533 -0.000006710 0.014728081 -0.017007306 0.000026009 -0.019921786 0.000115501 -0.000017951 0.019893878 -0.000121485 0.000010656 -0.018497310 -0.014299245 0.000013578 0.018330284 0.014266240 -0.000009183 0.007381641 0.007958941 -0.002092329 0.007379620 0.007927969 0.002047349 -0.007370715 -0.007937727 -0.002067002 -0.007359099 -0.007895569 0.001990893 0.007100883 -0.002188852 -0.000002894 -0.007050622 0.002160703 -0.000003698 0.000692141 0.007618948 0.000001596 -0.000704059 -0.007628405 0.000001737 -0.006114320 -0.002278109 0.000002454 0.006227507 0.002326921 0.000003309 -0.005818071 -0.002600422 0.000001133 0.005817897 0.002606429 -0.000001958 -0.000658024 -0.005667420 0.000003434 0.000669106 0.005671709 -0.000000061 -0.005003509 0.003287252 0.000002422 0.005014537 -0.003282934 0.000003555 0.041683402 0.011199822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.925193885778 -922.925246163973 -0.000052278195 -922.925235191725 0.000010972248 -922.925249614967 -0.000014423242 -922.925250130715 -0.000000515748 -922.925250166903 -0.000000036188 -922.925250177148 -0.000000010245 -922.925250177805 -0.000000000657 -922.925250177786 0.000000000020 -922.925250177796 -0.000000000010 -922.925250178 10 9.180572343507e+02 -5.674277969979e+03 2.066891899978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.918683 -9.918265 -9.916501 -9.916499 -9.915814 -9.915809 -9.913490 -9.913486 -9.910781 -9.910776 -9.909702 -9.909697 -9.908582 -9.908579 -9.908125 -9.908122 -9.907576 -9.907573 -9.906492 -9.906490 -9.905444 -9.905441 -9.904673 -9.904667 -0.815932 -0.808560 -0.758437 -0.746745 -0.745215 -0.738177 -0.677735 -0.674850 -0.672254 -0.664323 -0.656023 -0.634096 -0.598224 -0.577646 -0.563734 -0.552502 -0.546029 -0.534879 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2.466894 2.439950 2.503461 2.753294 2.965442 2.796459 2.968847 2.934840 2.893472 2.970490 2.847323 2.903377 2.802022 3.006933 2.857036 2.945337 2.928425 2.710238 2.558381 2.945446 2.601127 2.901571 2.612369 2.553815 2.568606 2.701907 2.747886 3.019766 2.963732 2.879274 2.752295 3.005339 3.087641 2.800243 2.788879 2.962466 3.291792 2.970531 2.835223 2.872020 2.855876 2.938965 2.942957 2.958438 57.411633 57.407853 57.408648 57.407903 57.411348 57.408928 57.409205 57.408493 57.408480 57.407581 57.401681 57.406253 57.409565 57.404886 57.404365 57.388208 57.392411 57.399187 57.392232 57.393335 57.388987 57.381410 57.385010 57.408639 9.180572343507D+02 PT2004S 2017-06-10T09:34:00.000+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 C C C C C 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 0.265779 0.265779 -0.717460 -0.717466 0.080250 0.080292 -0.284211 -0.284155 0.418864 0.418919 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0.94604 0.94845 0.94889 0.95628 0.96513 0.98306 0.98474 0.99388 0.99845 1.00442 1.01444 1.01670 1.02560 1.04145 1.08573 1.11658 1.13990 1.14520 1.14997 1.15372 1.16062 1.17005 1.18569 1.19445 1.20795 1.21129 1.23035 1.23346 1.25146 1.26150 1.33310 1.35936 1.39233 1.42983 1.43405 1.43768 1.45733 1.50248 1.53071 22.26810 22.41447 22.48898 22.49198 22.53361 22.57261 22.58511 22.60895 22.61038 22.61472 22.63327 22.65939 22.66939 22.67611 22.69856 22.70289 22.72576 22.74614 22.75154 22.77315 22.78064 22.82826 22.83069 22.85841 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 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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 C C C C C 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 0.252569 0.252580 -0.714606 -0.714613 0.122147 0.122149 -0.283623 -0.283622 0.389280 0.389280 0.497310 0.497308 -0.303934 -0.303947 -0.465831 -0.465833 -0.448445 -0.448446 -0.447021 -0.447020 -0.271735 -0.271728 -0.222678 -0.222678 0.244430 0.244438 0.244431 0.244438 0.246750 0.246750 0.245597 0.245597 0.238507 0.238506 0.237590 0.237590 0.219229 0.219229 0.220028 0.220028 0.00000 3.42070124e-06 6.48173823e-06 -4.54652532e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -123.0579 -118.6633 -147.6945 -0.6002 -0.0001 -0.0001 6.7473 11.1419 -17.8892 -0.6002 -0.0001 -0.0001 0.0048 0.0007 -0.0064 0.0017 0.0005 0.0032 0.0018 0.0004 -0.0035 -0.0031 -9104.3211 -2212.9828 -179.0570 20.7014 0.0028 -0.3157 0.0007 0.0055 0.0021 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AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000075523 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C24H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24007.inp" -scrdir="/scratch/" chk=000075523-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 000075523 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 12 12 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000812 0.000237 0.005044 0.001691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.106077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.4035952110 272 640 272 80 80 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 40 40 40 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 0 288.2567999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.378417 0.000000 1.545913 2.587349 0.000000 2.587337 1.545912 4.033404 0.000000 1.478933 2.568641 2.441955 3.163238 0.000000 2.568653 1.478935 3.163280 2.441955 3.958580 0.000000 2.354790 3.697455 2.386912 4.550042 1.436980 4.902711 0.000000 3.697460 2.354791 4.550076 2.386913 4.902693 1.436977 6.044206 0.000000 2.425227 3.759723 1.524478 4.987711 2.372893 4.612150 1.422454 5.942237 0.000000 3.759719 2.425228 4.987730 1.524477 4.612115 2.372894 5.942214 1.422458 6.175308 0.000000 3.733987 5.027781 3.764565 5.677433 2.533256 6.299933 1.427406 7.382407 2.510185 7.144032 0.000000 5.027788 3.733987 5.677477 3.764564 6.299918 2.533253 7.382414 1.427405 7.144067 2.510186 8.748858 0.000000 2.665786 3.320197 3.842333 3.248173 1.409521 4.798804 2.434761 5.433057 3.672294 4.770885 2.896246 6.860241 0.000000 3.320224 2.665794 3.248240 3.842338 4.798828 1.409526 5.433105 2.434760 4.770953 3.672299 6.860290 2.896243 5.861777 0.000000 3.810323 5.118047 2.676437 6.382294 3.673791 5.839659 2.430244 7.219645 1.396305 7.541917 2.889506 8.347774 4.856345 5.775769 0.000000 5.118041 3.810323 6.382310 2.676437 5.839616 3.673789 7.219613 2.430246 7.541911 1.396304 8.347726 2.889506 5.775689 4.856346 8.917726 0.000000 4.324948 5.424376 4.790145 5.689241 2.877906 6.836076 2.433116 7.715248 3.773199 7.211718 1.435831 9.131732 2.491439 7.625766 4.319119 8.263573 0.000000 5.424393 4.324951 5.689300 4.790146 6.836078 2.877908 7.715278 2.433115 7.211776 3.773200 9.131759 1.435829 7.625735 2.491438 8.263649 4.319116 9.713817 0.000000 4.759237 6.121834 4.352265 6.954775 3.794363 7.253645 2.434993 8.456610 2.854801 8.372234 1.435886 9.766619 4.326070 7.592300 2.487713 9.630734 2.571243 9.987267 0.000000 6.121840 4.759240 6.954816 4.352266 7.253623 3.794363 8.456608 2.434996 8.372262 2.854804 9.766605 1.435889 7.592239 4.326070 9.630774 2.487713 9.987223 2.571241 10.879083 0.000000 3.898925 4.722546 4.796978 4.655859 2.449612 6.195856 2.770473 6.866189 4.188030 6.171007 2.458648 8.293377 1.433137 7.188921 5.084927 7.103518 1.404836 9.042097 3.820590 9.007436 0.000000 4.722568 3.898930 4.655925 4.796980 6.195873 2.449615 6.866234 2.770472 6.171078 4.188034 8.293423 2.458647 7.188910 1.433134 7.103607 5.084927 9.042120 1.404838 9.007499 3.820590 8.550341 0.000000 4.772205 6.142483 3.924658 7.230840 4.207647 7.048770 2.776854 8.373140 2.436948 8.525400 2.459808 9.579925 5.095213 7.125557 1.437687 9.861532 3.821014 9.598627 1.403527 10.805629 4.910780 8.484877 0.000000 6.142485 4.772208 7.230870 3.924662 7.048737 4.207648 8.373123 2.776858 8.525411 2.436951 9.579893 2.459808 7.125486 5.095214 9.861552 1.437691 9.598564 3.821010 10.805607 1.403524 8.484797 4.910779 10.913666 0.000000 2.203543 2.929578 1.108282 4.403860 3.205324 3.170046 3.153906 4.561522 2.192642 5.171844 4.466187 5.550944 4.555800 2.985433 3.060105 6.548844 5.514318 5.409236 4.939363 6.875226 5.527457 4.299939 4.372189 7.275086 0.000000 2.203549 2.929538 1.108277 4.403817 3.205372 3.169966 3.153956 4.561417 2.192666 5.171754 4.466250 5.550829 4.555870 2.985377 3.060118 6.548744 5.514395 5.409128 4.939416 6.875104 5.527534 4.299861 4.372225 7.274969 1.777608 0.000000 2.929567 2.203546 4.403856 1.108280 3.169998 3.205329 4.561477 3.153912 5.171816 2.192643 5.550887 4.466190 2.985359 4.555810 6.548817 3.060103 5.409161 5.514324 6.875171 4.939366 4.299863 5.527462 7.275043 4.372195 4.670769 4.997576 0.000000 2.929515 2.203541 4.403799 1.108276 3.169911 3.205366 4.561366 3.153951 5.171716 2.192663 5.550766 4.466246 2.985298 4.555869 6.548706 3.060119 5.409052 5.514391 6.875042 4.939418 4.299779 5.527533 7.274918 4.372228 4.997564 4.670713 1.777605 0.000000 3.035045 3.224656 4.446581 2.649883 2.195970 4.655396 3.448544 5.003343 4.566350 4.107956 3.987255 6.405672 1.092278 5.886173 5.830756 4.942137 3.459364 7.339723 5.418185 6.962753 2.180015 7.103624 6.163475 6.342322 5.091873 5.091944 2.284753 2.284765 0.000000 3.224690 3.035055 2.649962 4.446587 4.655439 2.195973 5.003413 3.448542 4.108045 4.566354 6.405747 3.987249 5.886196 1.092275 4.942240 5.830756 7.339782 3.459359 6.962840 5.418182 7.103662 2.180009 6.342418 6.163474 2.284831 2.284856 5.091882 5.091947 6.109014 0.000000 4.400789 5.592532 3.012478 6.982290 4.553775 6.065633 3.439260 7.492083 2.181252 8.000174 3.984798 8.490376 5.823178 5.741481 1.095771 9.394447 5.414885 8.219015 3.467533 9.841103 6.151469 6.957558 2.197519 10.218543 3.152682 3.152667 7.227887 7.227783 6.745170 4.780847 0.000000 5.592530 4.400796 6.982306 3.012486 6.065591 4.553780 7.492048 3.439265 8.000164 2.181255 8.490321 3.984797 5.741401 5.823184 9.394440 1.095771 8.218930 5.414883 9.841053 3.467529 6.957462 6.151472 10.218514 2.197517 7.227912 7.227820 3.152687 3.152681 4.780748 6.745176 9.969289 0.000000 5.419907 6.514936 5.821389 6.716777 3.974030 7.931717 3.438032 8.792939 4.692388 8.241242 2.199482 10.212891 3.477800 8.715234 5.020103 9.242868 1.096443 10.809571 2.856978 11.040121 2.173026 10.134213 4.243261 10.602733 6.524878 6.524957 6.386190 6.386078 4.348403 8.403681 6.101606 9.128681 0.000000 6.514956 5.419912 6.716841 5.821391 7.931722 3.974034 8.792973 3.438033 8.241308 4.692391 10.212922 2.199482 8.715204 3.477801 9.242955 5.020101 10.809574 1.096445 11.040172 2.856975 10.134190 2.173029 10.602807 4.243255 6.386270 6.386159 6.524884 6.524955 8.403621 4.348401 9.128779 6.101602 11.905455 0.000000 5.789661 7.135145 5.447276 7.870293 4.713754 8.312423 3.438627 9.482750 3.951008 9.323998 2.198174 10.812950 5.024509 8.684214 3.476143 10.543213 2.854847 11.068421 1.096436 11.893506 4.241930 10.101551 2.171243 11.760949 6.020569 6.020627 7.727955 7.727822 6.098719 8.058964 4.362370 10.683772 2.704551 12.125859 0.000000 7.135149 5.789662 7.870335 5.447278 8.312401 4.713752 9.482750 3.438627 9.324029 3.951011 10.812940 2.198173 8.684154 5.024502 10.543259 3.476146 11.068379 2.854838 11.893510 1.096436 10.101489 4.241923 11.760976 2.171244 7.728011 7.727885 6.020572 6.020629 8.058877 6.098709 10.683828 4.362370 12.125809 2.704538 12.921338 0.000000 4.820433 5.469529 5.838191 5.123650 3.432732 6.946497 3.866966 7.450828 5.283842 6.584081 3.447579 8.864953 2.178551 8.039690 6.164747 7.345781 2.160106 9.732171 4.721831 9.438391 1.096504 9.357040 5.905511 8.768158 6.551776 6.551859 4.665180 4.665116 2.478198 8.044954 7.237854 7.036226 2.485580 10.811745 4.971492 10.534059 0.000000 5.469556 4.820440 5.123724 5.838195 6.946524 3.432735 7.450888 3.866965 6.584168 5.283846 8.865018 3.447576 8.039691 2.178550 7.345892 6.164746 9.732212 2.160106 9.438477 4.721828 9.357055 1.096504 8.768261 5.905508 4.665264 4.665205 6.551782 6.551859 8.044926 2.478194 7.036346 7.237855 10.811789 2.485581 10.534145 4.971481 10.217876 0.000000 5.814004 7.172700 4.842703 8.305565 5.303185 8.000747 3.873249 9.357597 3.422783 9.573502 3.449316 10.520179 6.174968 7.959325 2.186742 10.921591 4.722782 10.448708 2.160746 11.781724 5.906131 9.272156 1.096408 11.943713 5.190827 5.190856 8.357269 8.357140 7.249192 7.100016 2.506861 11.300840 4.973668 11.420763 2.486196 12.712200 6.857670 9.459188 0.000000 7.172697 5.814004 8.305591 4.842702 8.000707 5.303184 9.357571 3.873251 9.573507 3.422782 10.520134 3.449318 7.959243 6.174968 10.921605 2.186741 10.448630 4.722780 11.781690 2.160747 9.272061 5.906132 11.943703 1.096407 8.357309 8.357189 5.190827 5.190856 7.099910 7.249191 11.300864 2.506850 11.420672 4.973666 12.712159 2.486206 9.459066 6.857669 12.984623 0.000000 C24H16 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 0 288.2567999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,16,13,14,3,4,11,12,9,10,5,6,1,2,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:40C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s5;s6;s3s7;s4s8;s7;s8;s5;s6;s9;s10;s11;s12;s11;s12;s13s17;s14s18;s15s19;s16s20;s3;s3;s4;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5996551 0.1340254 0.1096937 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= 15576 NPrTT= 80752 LenC2= 13323 LenP2D= 42707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.97D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -922.656956695424 -922.755271226459 -0.098314531035 -922.910161106848 -0.154889880389 -922.898258188776 0.011902918071 -922.924287117801 -0.026028929025 -922.925235408848 -0.000948291047 -922.925254689602 -0.000019280754 -922.925258821096 -0.000004131494 -922.925249565945 0.000009255151 -922.925249757449 -0.000000191504 -922.925249997847 -0.000000240398 -922.925250153104 -0.000000155257 -922.925250178741 -0.000000025637 -922.925250180941 -0.000000002200 -922.925250181018 -0.000000000078 -922.925250181048 -0.000000000030 -922.925250181 16 9.180572367351e+02 -5.674277976567e+03 2.066891894440e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447776. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.29D+03 4.21D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.35D+02 4.30D+00. 120 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.27D+00 1.37D-01. 120 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.17D-03 2.88D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.32D-07 3.73D-05. 22 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.44D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 7.59D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 512.877 -9.443 311.823 0.000 0.000 102.442 1051.959 -71.756 755.059 0.001 -0.001 165.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4595.200S 2017-06-10T09:53:19.000+02:00 -9.91868 -9.91826 -9.91650 -9.91650 -9.91581 -9.91581 -9.91349 -9.91349 -9.91078 -9.91078 -9.90970 -9.90970 -9.90858 -9.90858 -9.90813 -9.90812 -9.90758 -9.90757 -9.90649 -9.90649 -9.90544 -9.90544 -9.90467 -9.90467 -0.81593 -0.80856 -0.75844 -0.74675 -0.74522 -0.73818 -0.67773 -0.67485 -0.67225 -0.66432 -0.65602 -0.63410 -0.59822 -0.57765 -0.56373 -0.55250 -0.54603 -0.53488 -0.51848 -0.48342 -0.46159 -0.46068 -0.45182 -0.44565 -0.43616 -0.41516 -0.40971 -0.40744 -0.40730 -0.39286 -0.38328 -0.38097 -0.37184 -0.37026 -0.36234 -0.36015 -0.35461 -0.34243 -0.34220 -0.33921 -0.33218 -0.31702 -0.31205 -0.30025 -0.29608 -0.29319 -0.29068 -0.28994 -0.28244 -0.26277 -0.25678 -0.22977 -0.22266 -0.22208 -0.19801 -0.17027 -0.09248 -0.05960 -0.04237 -0.04112 -0.03233 0.00041 0.02766 0.05158 0.05601 0.07811 0.08631 0.09671 0.09749 0.10988 0.11010 0.12335 0.12403 0.12883 0.12894 0.13375 0.13476 0.14079 0.14356 0.14682 0.15082 0.16440 0.17138 0.18069 0.19189 0.19293 0.19657 0.20368 0.20719 0.21238 0.22461 0.22465 0.22681 0.22971 0.23632 0.23687 0.24668 0.26136 0.26565 0.26630 0.28147 0.28333 0.28808 0.29248 0.29565 0.29645 0.29826 0.30103 0.31140 0.31159 0.31639 0.32180 0.32986 0.33144 0.33592 0.34042 0.34673 0.34683 0.35198 0.35654 0.35947 0.36026 0.36392 0.36479 0.37196 0.37319 0.37837 0.38627 0.38691 0.39211 0.39543 0.40413 0.41147 0.41187 0.41644 0.41925 0.41926 0.42903 0.43064 0.43331 0.43749 0.44932 0.45648 0.46956 0.46974 0.47109 0.48025 0.48184 0.49776 0.49942 0.51612 0.53173 0.53302 0.53682 0.55179 0.56001 0.56142 0.59136 0.59519 0.60008 0.60568 0.60710 0.61050 0.61506 0.62426 0.63189 0.63607 0.64098 0.66932 0.67396 0.70159 0.70711 0.72147 0.73633 0.73775 0.75847 0.77552 0.77656 0.79769 0.80587 0.83140 0.84626 0.87706 0.89699 0.93914 0.94604 0.94845 0.94889 0.95628 0.96513 0.98306 0.98474 0.99388 0.99845 1.00442 1.01444 1.01670 1.02560 1.04145 1.08573 1.11658 1.13990 1.14520 1.14997 1.15372 1.16062 1.17005 1.18569 1.19445 1.20795 1.21129 1.23035 1.23346 1.25146 1.26150 1.33310 1.35936 1.39233 1.42983 1.43405 1.43768 1.45733 1.50248 1.53071 22.26810 22.41447 22.48898 22.49198 22.53361 22.57261 22.58511 22.60895 22.61038 22.61472 22.63327 22.65939 22.66939 22.67611 22.69856 22.70289 22.72576 22.74614 22.75154 22.77315 22.78064 22.82826 22.83069 22.85841 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 C C C C C 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 0.252569 0.252579 -0.714606 -0.714613 0.122147 0.122148 -0.283624 -0.283622 0.389280 0.389281 0.497310 0.497309 -0.303934 -0.303946 -0.465831 -0.465833 -0.448445 -0.448446 -0.447022 -0.447020 -0.271735 -0.271728 -0.222678 -0.222679 0.244430 0.244438 0.244432 0.244438 0.246750 0.246750 0.245597 0.245597 0.238507 0.238506 0.237590 0.237590 0.219229 0.219230 0.220028 0.220028 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 C C C C C C C C C C C C C C C C C C C C C C C C 0.252569 0.252579 -0.225738 -0.225744 0.122147 0.122148 -0.283624 -0.283622 0.389280 0.389281 0.497310 0.497309 -0.057184 -0.057196 -0.220234 -0.220236 -0.209938 -0.209940 -0.209432 -0.209430 -0.052506 -0.052498 -0.002650 -0.002651 0.00000 3.48824891e-06 -5.80662244e-06 4.52822893e-05 5.12876863e+02 -9.44308659e+00 3.11822930e+02 3.42319249e-04 -3.65113473e-04 1.02442222e+02 -0.0008 -0.0003 0.0004 5.0620 6.5638 8.1734 30.8840 53.9168 84.1994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8840 53.9168 84.1994 111.1683 168.8890 175.2989 201.7564 204.8795 221.8858 238.3880 261.7790 266.8023 332.5445 420.7054 433.1815 438.3580 466.9117 471.6978 474.2420 488.0245 501.8347 511.3907 515.2106 542.0116 545.7839 595.2092 604.5473 616.0388 642.8224 657.9208 658.1634 665.4727 666.8886 750.3183 758.5564 764.2813 789.3050 789.8095 793.7827 794.0003 837.1262 841.3479 846.6512 885.7888 889.8034 910.5372 914.4614 953.5012 955.0425 965.0927 978.6209 978.6821 984.8035 985.2953 1007.4028 1018.7295 1023.2750 1032.5658 1048.2501 1053.6368 1062.1964 1113.6646 1142.8097 1147.6886 1148.2220 1176.4537 1179.2965 1189.3842 1191.0982 1201.1469 1216.6430 1239.6562 1240.2334 1266.4319 1270.6224 1276.1083 1279.2358 1368.9327 1371.2813 1395.5152 1398.0955 1417.5111 1418.7044 1433.3003 1438.2496 1459.9312 1460.4010 1464.2340 1467.8648 1496.0913 1500.6998 1588.8170 1589.2610 1597.3275 1607.7788 1623.7366 1626.2221 1642.5497 2969.3063 2970.1286 3015.4047 3015.5642 3120.3667 3120.3687 3121.6548 3121.7094 3134.0071 3134.0136 3144.6793 3144.7782 3153.0820 3153.2690 3181.6401 3181.8483 5.0309 4.9664 5.1176 4.5282 3.6162 4.0395 6.6616 3.5286 3.7138 5.8359 2.4174 2.8087 3.5504 4.4298 4.3872 4.3271 3.1359 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