Gaussian 09 GINC-KIMIK2068 CBGUSER 000182785 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 306.2554999999998 0 1 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8183.inp" -scrdir="/scratch/" chk=000182785.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182785 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 14 14 14 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 24 25 5 12 29 10 13 30 6 23 5 6 9 14 11 8 9 15 11 16 27 21 22 26 28 17 18 19 20 23 31 24 32 25 35 19 33 20 34 36 37 38 39 40 41 42 43 44 25 45 46 1.3924 1.4391 1.0168 1.4938 1.4121 1.0208 1.4037 1.3256 1.466 1.4394 1.3993 1.3848 1.4058 1.4333 1.4032 1.4449 1.3994 1.4465 1.0909 1.5347 1.5325 1.1244 1.0921 1.4069 1.4057 1.4175 1.4137 1.4274 1.0846 1.3624 1.0888 1.362 1.0894 1.3897 1.0898 1.3906 1.0916 1.0873 1.0884 1.0956 1.0952 1.0971 1.0984 1.0961 1.0954 1.0987 1.439 1.0884 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 5 12 10 10 13 6 5 5 6 1 1 4 3 3 4 8 8 9 7 7 11 4 4 7 2 2 2 21 21 22 6 6 8 1 1 17 2 2 19 5 5 23 7 7 24 8 8 25 12 12 19 12 12 20 13 13 17 13 13 18 10 10 10 38 38 39 10 10 10 41 41 42 3 3 14 15 15 25 16 16 24 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 13 30 30 23 6 9 9 4 14 14 4 11 11 9 15 15 11 16 16 7 27 27 21 22 26 22 26 26 8 28 28 17 18 18 19 20 20 23 31 31 24 32 32 25 35 35 19 33 33 20 34 34 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 25 45 45 24 46 46 123.9916 119.5085 116.2787 120.4742 113.4778 115.1141 118.1837 116.9907 124.1045 118.9045 118.1507 122.8052 119.0438 122.1711 117.8802 119.9487 119.5586 118.821 121.6204 119.6368 118.6692 121.694 121.3115 120.119 118.5693 111.7767 107.9503 107.6037 111.2315 109.1651 109.0099 120.6395 118.6302 120.7303 119.201 120.4843 120.277 118.5232 121.985 119.333 119.3554 121.7934 118.8415 120.7212 118.0848 121.194 120.6857 117.8614 121.4529 119.9079 120.2284 119.8627 119.9984 119.8953 120.1064 120.248 120.1708 119.5804 120.2313 120.2076 119.5528 111.1839 112.2732 111.5186 107.0919 107.3089 107.1922 111.2183 110.8012 112.5859 107.4097 107.3833 107.194 124.2524 116.8075 118.9399 120.482 121.3757 118.1423 120.6209 121.2859 118.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 29 5 5 29 29 13 13 13 30 30 30 10 10 30 30 23 23 6 6 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 3 3 4 4 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 11 11 2 2 2 22 22 22 26 26 26 2 2 2 21 21 21 26 26 26 1 1 18 18 1 1 17 17 2 2 20 20 2 2 19 19 5 5 31 31 7 7 32 32 8 8 35 35 12 12 33 33 12 12 34 34 15 15 45 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 5 5 5 5 12 12 12 12 10 10 10 10 10 10 13 13 13 13 6 6 23 23 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 20 20 20 20 25 25 25 25 4 14 4 14 17 18 17 18 21 22 26 21 22 26 19 20 19 20 4 11 14 44 1 14 1 14 3 11 3 11 7 27 7 27 23 31 23 31 8 28 8 28 11 16 11 16 4 27 4 27 24 32 24 32 6 28 6 28 25 35 25 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 33 19 33 20 34 20 34 17 36 17 36 18 37 18 37 3 44 3 44 25 45 25 45 24 46 24 46 13 36 13 36 13 37 13 37 16 46 16 46 -176.8726 2.9158 8.7386 -171.473 -122.7571 59.4674 51.7972 -125.9783 -70.3753 166.9859 49.469 72.0434 -50.5954 -168.1123 160.3972 -24.2144 18.553 -166.0587 0.3362 -179.7082 -0.0756 179.7799 179.4379 -0.3587 -0.3689 179.8345 -0.1201 179.9252 179.6972 -0.2575 -179.97 0.2113 0.2266 -179.5921 -179.1769 1.9727 0.6097 -178.2407 -179.8463 0.125 0.1104 -179.9184 -0.103 179.9463 179.8617 -0.089 -0.0487 179.7728 179.9876 -0.191 0.0716 -179.895 -179.9644 0.069 0.0699 -179.9007 -179.9809 0.0484 0.0493 -179.9609 -179.9003 0.0895 178.0289 -62.0139 58.3065 -61.2239 58.7333 179.0537 59.1062 179.0634 -60.6162 -54.0107 -173.4057 66.5606 -176.9828 63.6222 -56.4115 62.5955 -56.7996 -176.8333 -177.5716 2.789 0.2086 -179.4308 177.9658 -2.0511 0.2143 -179.8026 175.1726 -4.4993 -0.3408 179.9873 -174.588 4.3646 0.7641 179.7167 -0.4084 179.739 178.4761 -1.3765 -0.012 -179.9942 179.9536 -0.0287 0.0106 179.9953 -179.9788 0.0059 -0.1404 179.5334 179.5003 -0.8259 -0.7015 -179.6609 179.3154 0.356 -0.0301 179.9847 179.9527 -0.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94983 LenC2= 14270 LenP2D= 44383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00269 0.00314 0.00326 0.00699 0.01312 0.01544 0.01630 0.01634 0.01660 0.01688 0.01747 0.01755 0.01786 0.01850 0.01878 0.01882 0.01922 0.01946 0.01979 0.01991 0.02010 0.02033 0.02046 0.02057 0.02062 0.02070 0.02078 0.02086 0.02114 0.02120 0.02136 0.02182 0.02235 0.02329 0.02572 0.02643 0.04014 0.04824 0.05476 0.05495 0.05580 0.05592 0.06003 0.14767 0.15867 0.15898 0.15943 0.15981 0.15993 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16004 0.16011 0.16025 0.16033 0.16067 0.16077 0.16196 0.16216 0.17340 0.18103 0.21973 0.21999 0.22366 0.22433 0.22650 0.22951 0.23079 0.23360 0.23915 0.24217 0.24337 0.24554 0.24900 0.25000 0.25794 0.26915 0.28965 0.29480 0.31470 0.32380 0.33232 0.33824 0.33871 0.34090 0.34156 0.34210 0.34230 0.34444 0.34570 0.34692 0.34729 0.34846 0.34891 0.34920 0.34974 0.35034 0.35104 0.35356 0.35407 0.35979 0.36889 0.37136 0.38193 0.38839 0.39898 0.40457 0.40677 0.41266 0.41276 0.41933 0.43111 0.43570 0.44152 0.44409 0.44613 0.44938 0.45235 0.45455 0.45848 0.46372 0.47413 0.49204 0.50244 0.50736 0.53483 0.57828 RFO step: Lambda=-2.38568065D-08. 1 2 0.00096657 0.00000048 0.00000184 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.63400 2.70053 1.92859 2.78601 2.63869 1.92880 2.64315 2.54230 2.76695 2.76397 2.67129 2.65854 2.67225 2.75449 2.68328 2.72098 2.67606 2.72331 2.07525 2.93241 2.91545 2.09630 2.06952 2.68425 2.67928 2.69941 2.69889 2.69722 2.06364 2.63142 2.07307 2.63036 2.07174 2.65464 2.07308 2.66038 2.06827 2.07371 2.06731 2.08983 2.08953 2.08634 2.08713 2.08567 2.09336 2.07426 2.71852 2.07032 2.07039 2.23295 2.03134 2.01509 2.18975 2.03701 2.04736 2.02933 2.05025 2.15802 2.07488 2.07427 2.15442 2.05428 2.15154 2.05248 2.07912 2.07857 2.07384 2.13076 2.07643 2.07306 2.13361 2.12785 2.11195 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2.76694 2.76401 2.67126 2.65852 2.67227 2.75451 2.68325 2.72097 2.67604 2.72333 2.07525 2.93240 2.91542 2.09628 2.06951 2.68425 2.67926 2.69939 2.69887 2.69719 2.06364 2.63142 2.07306 2.63034 2.07174 2.65465 2.07306 2.66037 2.06827 2.07370 2.06730 2.08984 2.08952 2.08636 2.08712 2.08569 2.09336 2.07425 2.71852 2.07031 2.07039 2.23297 2.03146 2.01506 2.18974 2.03703 2.04734 2.02939 2.05020 2.15804 2.07492 2.07427 2.15437 2.05433 2.15155 2.05252 2.07908 2.07855 2.07385 2.13078 2.07647 2.07302 2.13361 2.12784 2.11189 2.04287 1.95978 1.89950 1.88089 1.94208 1.89494 1.88419 2.12887 2.04491 2.10938 2.08013 2.13790 2.06370 2.08990 2.14074 2.05234 2.09006 2.11148 2.08042 2.10932 2.07427 2.09959 2.10909 2.07021 2.10388 2.11161 2.08717 2.08438 2.11296 2.08952 2.08050 2.11403 2.08425 2.08486 2.11138 2.10133 2.07028 1.93291 1.92525 1.93997 1.88977 1.89008 1.88427 1.93927 1.92825 1.93215 1.89249 1.89391 1.87600 2.18974 2.02221 2.07107 2.10029 2.09857 2.08433 2.10077 2.09866 2.08376 -2.95156 0.21299 0.28726 -2.83137 -2.47749 0.72316 0.56765 -2.51489 -1.31330 2.81184 0.77278 1.67943 -0.47862 -2.51767 3.08128 -0.08263 0.08933 -3.07457 0.00405 3.13586 0.01707 3.13876 -3.06817 0.05178 0.08174 -3.08149 -0.03842 3.11309 3.09526 -0.03641 -3.11721 0.06235 0.03282 -3.07081 3.08483 -0.00309 -0.03405 -3.12197 -3.11858 0.01532 0.01365 -3.13564 -0.01736 3.13753 3.11880 -0.00950 -0.00602 3.09903 3.14119 -0.03695 0.00866 -3.13567 -3.13854 0.00032 0.01322 -3.12040 3.14104 0.00742 0.00441 -3.13891 -3.12343 0.01643 3.03729 -1.15408 0.93541 -1.11182 0.97999 3.06948 0.95943 3.05124 -1.14245 -1.03003 -3.13137 1.07571 3.08460 0.98326 -1.09284 1.00692 -1.09442 3.11266 -3.08245 0.06769 0.00261 -3.13043 3.10275 -0.01683 0.01967 -3.09991 3.13474 -0.01716 0.01434 -3.13756 -3.11186 0.00834 0.00788 3.12808 -0.00153 -3.12271 3.08735 -0.03383 -0.00253 3.13865 -3.14134 -0.00017 0.00179 -3.14152 -3.13805 0.00183 -0.01977 3.13214 3.11329 -0.01798 -0.02516 3.13745 3.09453 -0.02604 -0.00283 3.14046 3.13918 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.003929 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.910935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 24 24 25 5 12 29 10 13 30 6 23 5 6 9 14 11 8 9 15 11 16 27 21 22 26 28 17 18 19 20 23 31 24 32 25 35 19 33 20 34 36 37 38 39 40 41 42 43 44 25 45 46 1.3939 1.4291 1.0206 1.4743 1.3963 1.0207 1.3987 1.3453 1.4642 1.4626 1.4136 1.4068 1.4141 1.4576 1.4199 1.4399 1.4161 1.4411 1.0982 1.5518 1.5428 1.1093 1.0951 1.4204 1.4178 1.4285 1.4282 1.4273 1.092 1.3925 1.097 1.3919 1.0963 1.4048 1.097 1.4078 1.0945 1.0974 1.094 1.1059 1.1057 1.104 1.1045 1.1037 1.1078 1.0977 1.4386 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 5 12 10 10 13 6 5 5 6 1 1 4 3 3 4 8 8 9 7 7 11 4 4 7 2 2 2 21 21 22 6 6 8 1 1 17 2 2 19 5 5 23 7 7 24 8 8 25 12 12 19 12 12 20 13 13 17 13 13 18 10 10 10 38 38 39 10 10 10 41 41 42 3 3 14 15 15 25 16 16 24 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 12 29 29 13 30 30 23 6 9 9 4 14 14 4 11 11 9 15 15 11 16 16 7 27 27 21 22 26 22 26 26 8 28 28 17 18 18 19 20 20 23 31 31 24 32 32 25 35 35 19 33 33 20 34 34 17 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 14 44 44 25 45 45 24 46 46 127.9386 116.3872 115.4563 125.4637 116.7123 117.3053 116.2719 117.4709 123.6456 118.8818 118.8471 123.4392 117.7017 123.2744 117.5984 119.125 119.0934 118.8222 122.0837 118.9706 118.7778 122.247 121.9166 121.0058 117.0438 112.2832 108.8304 107.7709 111.2757 108.5756 107.9526 121.9759 117.1618 120.8609 119.1869 122.4908 118.2387 119.7461 122.6541 117.588 119.7511 120.9834 119.1952 120.8542 118.8463 120.2992 120.8401 118.6139 120.546 120.9874 119.5853 119.4254 121.0654 119.7197 119.2028 121.1266 119.4181 119.4526 120.9735 120.3984 118.6169 110.7481 110.3023 111.1537 108.2784 108.294 107.9622 111.1078 110.479 110.706 108.4293 108.5176 107.4889 125.4665 115.868 118.6565 120.3385 120.2417 119.4198 120.365 120.2478 119.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 12 12 29 29 5 5 29 29 13 13 13 30 30 30 10 10 30 30 23 23 6 6 6 6 9 9 5 5 9 9 5 5 6 6 1 1 4 4 3 3 4 4 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 11 11 2 2 2 22 22 22 26 26 26 2 2 2 21 21 21 26 26 26 1 1 18 18 1 1 17 17 2 2 20 20 2 2 19 19 5 5 31 31 7 7 32 32 8 8 35 35 12 12 33 33 12 12 34 34 15 15 45 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 5 5 5 5 12 12 12 12 10 10 10 10 10 10 13 13 13 13 6 6 23 23 5 5 5 5 6 6 6 6 9 9 9 9 14 14 14 14 11 11 11 11 8 8 8 8 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 20 20 20 20 25 25 25 4 14 4 14 17 18 17 18 21 22 26 21 22 26 19 20 19 20 4 11 14 44 1 14 1 14 3 11 3 11 7 27 7 27 23 31 23 31 8 28 8 28 11 16 11 16 4 27 4 27 24 32 24 32 6 28 6 28 25 35 25 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 33 19 33 20 34 20 34 17 36 17 36 18 37 18 37 3 44 3 44 25 45 25 45 24 46 24 46 13 36 13 36 13 37 13 37 16 46 16 -169.1568 12.1366 16.4932 -162.2135 -141.8943 41.4906 32.5003 -144.1147 -75.209 161.1449 44.3193 96.2731 -27.373 -144.1985 176.4858 -4.7931 5.0491 -176.2298 0.2256 179.6763 0.9692 179.8617 -175.8124 2.9686 4.6703 -176.5486 -2.1918 178.3654 177.3493 -2.0936 -178.6017 3.5743 1.8874 -175.9366 176.7538 -0.172 -1.9667 -178.8925 -178.6886 0.871 0.7857 -179.6546 -0.9955 179.7685 178.6923 -0.5437 -0.3482 177.5578 179.9746 -2.1194 0.4963 -179.6602 -179.8256 0.0179 0.758 -178.7855 179.9663 0.4227 0.2515 -179.8473 -178.9582 0.943 174.0616 -66.0871 53.6307 -63.6692 56.1822 175.8999 55.0042 174.8555 -65.4268 -58.9856 -179.3767 61.6688 176.7703 56.3792 -62.5753 57.7238 -62.6673 178.3783 -176.6132 3.8805 0.1461 -179.3602 177.772 -0.9577 1.1264 -177.6033 179.6041 -0.9875 0.819 -179.7726 -178.2973 0.468 0.4499 179.2152 -0.0668 -178.9312 176.9142 -1.9502 -0.145 179.8314 -179.9862 -0.0099 0.1035 -179.9959 -179.7959 0.1048 -1.1273 179.4645 178.3798 -1.0284 -1.4385 179.7747 177.2976 -1.4891 -0.1625 179.936 179.861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651089 0.000000 4.246672 8.897012 0.000000 2.452360 7.981563 2.488671 0.000000 1.392403 6.578063 2.854521 1.466006 0.000000 3.742787 9.007801 1.403664 1.439350 2.477140 0.000000 4.311223 9.941929 4.227961 2.442884 3.811365 2.824886 0.000000 5.153215 10.777889 3.698625 2.837915 4.301763 2.437207 1.433333 0.000000 2.908351 8.541617 3.744378 1.399294 2.531328 2.444741 1.403171 2.451050 0.000000 6.588317 1.493804 9.388066 8.774076 7.341151 9.667001 10.858578 11.586986 9.465661 0.000000 4.913698 10.347272 2.406704 2.463430 3.774842 1.405844 2.448779 1.399403 2.817544 11.036412 0.000000 1.439083 4.214227 5.203682 3.810309 2.500052 4.975674 5.746589 6.573756 4.343564 5.174253 6.239413 0.000000 4.243675 1.412051 7.569734 6.571702 5.175447 7.618504 8.542703 9.366975 7.140868 2.522862 8.947666 2.805256 0.000000 2.438417 6.466159 2.434010 2.457251 1.384819 2.792485 4.898441 5.073714 3.762572 7.013897 4.198009 2.947981 5.141335 0.000000 5.233022 10.712177 5.672075 3.771626 5.017800 4.269462 1.444927 2.477714 2.486499 11.717181 3.758297 6.618660 9.347177 6.215375 0.000000 6.565829 12.203777 4.891886 4.283907 5.748232 3.771736 2.477155 1.446533 3.761446 13.021943 2.485525 7.994876 10.793660 6.489001 2.823874 0.000000 2.454777 3.707162 6.249530 4.798447 3.578853 5.997079 6.548599 7.466850 5.173827 4.945034 7.218350 1.406913 2.434193 4.008664 7.284047 8.856859 0.000000 2.469698 3.732725 5.496049 4.510993 3.157214 5.494386 6.567954 7.275274 5.199134 4.351437 6.805313 1.405698 2.431462 3.192167 7.505774 8.698918 2.439186 0.000000 3.728742 2.432067 7.350386 6.100357 4.792590 7.242012 7.915646 8.820308 6.531757 3.785846 8.513096 2.420806 1.417544 4.985310 8.637813 10.221533 1.389674 2.808561 0.000000 3.740085 2.471288 6.717645 5.876696 4.485440 6.829744 7.933460 8.659112 6.553601 2.965965 8.164615 2.421662 1.413711 4.351749 8.828731 10.085599 2.810331 1.390606 2.443658 0.000000 6.873230 2.507570 9.086619 8.851415 7.389141 9.567980 11.103177 11.677406 9.722862 1.534732 10.969178 5.518797 3.173595 6.799325 12.097238 13.121961 5.345588 4.710070 4.297814 3.469096 0.000000 7.956667 2.447667 10.912867 10.215854 8.797159 11.157696 12.224203 13.016188 10.830826 1.532501 12.516912 6.530383 3.776013 8.528802 13.006845 14.444207 6.150049 5.773205 4.873071 4.386913 2.531291 0.000000 3.726776 7.754707 1.325550 2.796559 2.427593 2.341988 5.015817 4.777975 4.193236 8.174634 3.610236 4.373606 6.477527 1.427392 6.439838 6.075714 5.408322 4.519085 6.368651 5.628110 7.799210 9.704759 0.000000 6.556902 12.069748 6.444892 4.883197 6.227764 5.084039 2.440343 2.833160 3.724651 13.059113 4.232447 7.957986 10.700663 7.338477 1.362400 2.433598 8.631888 8.816508 9.991712 10.154584 13.414706 14.358235 7.378817 0.000000 7.140895 12.770039 6.109217 5.092841 6.540502 4.878147 2.830540 2.440943 4.233606 13.673474 3.722210 8.576798 11.372291 7.457079 2.432294 1.361959 9.350320 9.357655 10.725419 10.733585 13.895895 15.041238 7.218596 1.439050 0.000000 6.382967 2.124039 9.090401 8.485733 7.094456 9.356442 10.538988 11.247430 9.172124 1.124359 10.701638 5.038869 2.727048 6.783398 11.398990 12.665475 5.091596 3.991397 4.125861 2.648295 2.180041 2.176067 7.913667 12.722226 13.317730 0.000000 2.598908 8.019324 4.644030 2.163332 2.781856 3.440683 2.150102 3.433425 1.090883 9.040274 3.908282 3.939112 6.651985 4.150758 2.696209 4.625506 4.625810 4.899975 5.967237 6.185446 9.443761 10.329318 4.873714 4.052428 4.859191 8.770980 0.000000 5.863181 11.145841 2.600865 3.446074 4.630719 2.154150 3.446907 2.170919 3.909470 11.754738 1.092093 7.127745 9.763256 4.803152 4.645788 2.733093 8.124757 7.605412 9.384133 8.936223 11.583275 13.258288 3.921710 4.890090 4.087991 11.411041 5.000273 0.000000 1.016845 6.130485 4.819023 2.621919 2.089863 4.045317 3.904300 4.970992 2.549115 7.188284 5.012216 2.097778 4.762829 3.341179 4.596638 6.308748 2.754755 3.220082 4.077192 4.408391 7.613532 8.470045 4.515313 5.952540 6.703356 6.996137 1.903204 6.044211 0.000000 6.147945 1.020758 9.444106 8.495843 7.104705 9.539984 10.416581 11.278633 9.020381 2.118573 10.871778 4.733423 2.063814 7.014813 11.151402 12.698625 3.949078 4.492036 2.565978 3.342573 2.860968 2.626627 8.305236 12.510472 13.239788 3.001458 8.466522 11.679235 6.567712 0.000000 2.722237 5.594320 3.384713 3.460123 2.162585 3.874750 5.897270 6.147378 4.680981 6.056195 5.279422 2.660253 4.342826 1.084611 7.162895 7.568429 3.610059 2.650148 4.343385 3.579603 5.748828 7.579156 2.169668 8.334565 8.514138 5.881201 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AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697611 0.000000 4.301291 9.140118 0.000000 2.460909 8.059005 2.518029 0.000000 1.393850 6.687213 2.908739 1.464208 0.000000 3.773452 9.154660 1.398695 1.462632 2.501805 0.000000 4.340242 9.957712 4.269218 2.477247 3.837913 2.872019 0.000000 5.194786 10.861508 3.723438 2.876968 4.339506 2.475067 1.457615 0.000000 2.921872 8.548992 3.778306 1.413584 2.536861 2.476850 1.419929 2.480639 0.000000 6.690737 1.474295 9.743483 8.917649 7.523122 9.901510 10.918710 11.736779 9.514531 0.000000 4.938039 10.472033 2.405954 2.480385 3.796061 1.414096 2.475802 1.416112 2.834024 11.248028 0.000000 1.429061 4.270534 5.319224 3.824694 2.536599 5.034020 5.743433 6.607819 4.324258 5.282079 6.281644 0.000000 4.302382 1.396333 7.829450 6.666849 5.304549 7.783567 8.576340 9.468362 7.163982 2.551871 9.089258 2.874614 0.000000 2.466404 6.684082 2.464833 2.457288 1.406838 2.794174 4.932443 5.108002 3.778980 7.328178 4.208224 3.057748 5.384419 0.000000 5.259854 10.667296 5.707710 3.801670 5.039039 4.311397 1.439879 2.494297 2.502275 11.695113 3.782024 6.591338 9.321597 6.246147 0.000000 6.601839 12.270508 4.907008 4.317595 5.780455 3.802137 2.494783 1.441111 3.787523 13.153894 2.501994 8.019158 10.878849 6.517308 2.845567 0.000000 2.457576 3.733555 6.509108 4.886876 3.710039 6.158973 6.554111 7.543253 5.174382 5.017169 7.343401 1.420443 2.467496 4.275366 7.226532 8.913113 0.000000 2.495826 3.757864 5.552695 4.509189 3.155488 5.520271 6.587368 7.318860 5.194302 4.431293 6.835212 1.417813 2.468028 3.201764 7.515376 8.739916 2.435901 0.000000 3.751736 2.443267 7.651590 6.200923 4.937432 7.428018 7.920955 8.908246 6.533428 3.836309 8.661818 2.458804 1.428467 5.283358 8.566541 10.287289 1.404775 2.814882 0.000000 3.780382 2.478206 6.848832 5.909046 4.533786 6.905244 7.955564 8.722728 6.555785 3.023973 8.234945 2.460098 1.428189 4.449695 8.822097 10.142089 2.816816 1.407812 2.443327 0.000000 7.066277 2.513263 9.577555 9.131117 7.684695 9.943887 11.329049 11.993506 9.922134 1.551766 11.338389 5.711071 3.282464 7.217332 12.249339 13.429819 5.584103 4.780850 4.532382 3.477600 0.000000 8.030454 2.453982 11.260063 10.326062 8.955609 11.367649 12.224256 13.116530 10.828536 1.542788 12.695302 6.612997 3.782924 8.836484 12.908284 14.520289 6.164892 5.863744 4.859176 4.469600 2.554518 0.000000 3.752233 8.006345 1.345325 2.796703 2.451379 2.330675 5.046187 4.804738 4.206417 8.545719 3.614980 4.480968 6.746814 1.427307 6.465196 6.097229 5.685302 4.540851 6.694071 5.742798 8.293167 10.075903 0.000000 6.613114 12.057816 6.496340 4.940748 6.278651 5.146381 2.463503 2.857917 3.769685 13.073460 4.273586 7.964689 10.710145 7.395213 1.392490 2.455895 8.609208 8.861485 9.954791 10.184069 13.611778 14.291077 7.427644 0.000000 7.195524 12.805295 6.156418 5.150261 6.593342 4.938925 2.857584 2.463920 4.277253 13.756346 3.767580 8.600993 11.428220 7.512220 2.456056 1.391926 9.373970 9.412027 10.746643 10.787371 14.163302 15.052699 7.268278 1.438580 0.000000 6.502816 2.098200 9.442370 8.620817 7.278637 9.583739 10.577609 11.380057 9.202338 1.109314 10.902034 5.158151 2.751437 7.100994 11.348619 12.778042 5.136087 4.126057 4.130630 2.774298 2.176069 2.160048 8.285252 12.707252 13.375681 0.000000 2.634170 7.983837 4.696462 2.191695 2.805107 3.484864 2.154101 3.460439 1.098174 9.022254 3.930861 3.907997 6.630089 4.190134 2.695219 4.646549 4.579436 4.890890 5.911049 6.165627 9.577436 10.251722 4.906303 4.081943 4.889025 8.725310 0.000000 5.883891 11.294800 2.575749 3.459366 4.648186 2.147771 3.479981 2.189916 3.928673 12.003987 1.095141 7.176753 9.927807 4.802387 4.679094 2.760924 8.273528 7.633975 9.564297 9.014292 11.991572 13.481728 3.914026 4.939784 4.145399 11.650590 5.025523 0.000000 1.020565 6.167833 4.822900 2.598914 2.061262 4.033655 3.910554 4.975085 2.549772 7.277117 4.990718 2.082670 4.802998 3.337116 4.618996 6.308889 2.648617 3.313348 4.017535 4.491354 7.785448 8.521205 4.497322 5.997375 6.730448 7.117062 1.968884 6.016826 0.000000 6.211044 1.020676 9.818542 8.631664 7.285380 9.777226 10.441642 11.402522 9.043206 2.137324 11.073092 4.811351 2.073426 7.361515 11.080983 12.797993 3.995843 4.540520 2.596470 3.374741 3.088223 2.551278 8.707794 12.472942 13.277540 2.944496 8.418036 11.923857 6.568395 0.000000 2.746478 5.858436 3.421429 3.464790 2.180246 3.883326 5.936327 6.188521 4.701524 6.425642 5.296831 2.794516 4.637301 1.092030 7.198909 7.603678 3.924490 2.653353 4.705220 3.696693 6.200455 7.949436 2.179523 8.397623 8.575709 6.261674 4.948423 5.857687 3.726285 6.557789 0.000000 5.085823 10.195990 6.339553 4.143776 5.160942 4.951169 2.191090 3.485278 2.734101 11.275873 4.662091 6.304104 8.894216 6.482155 1.097020 3.942586 6.787426 7.290073 8.075938 8.515806 11.946021 12.406588 6.922332 2.164225 3.454469 10.947013 2.464035 5.632596 4.307078 10.551186 7.338587 0.000000 2.676145 4.607584 6.701713 4.893609 3.930444 6.203901 6.283011 7.338658 4.987052 5.971662 7.273284 2.181699 3.455148 4.687779 6.836217 8.647704 1.097025 3.433003 2.165892 3.913690 6.542885 7.019392 6.029031 8.191839 9.015293 6.159610 4.330390 8.236403 2.499489 4.689072 4.509870 6.345175 0.000000 2.739989 4.637977 4.959006 4.204566 2.956941 5.033270 6.339640 6.923484 5.019329 5.074102 6.338802 2.178690 3.451776 2.801366 7.359087 8.326860 3.431660 1.094482 3.908771 2.164110 5.297608 6.534721 3.967976 8.647460 9.080352 4.599191 4.888173 7.063515 3.643061 5.498667 2.374962 7.255356 4.343749 0.000000 7.348540 12.999311 5.008835 4.954681 6.386540 4.142170 3.483548 2.189057 4.665031 13.828489 2.731945 8.753222 11.607152 6.934219 3.941878 1.096317 9.706095 9.397787 11.072318 10.805596 14.009609 15.234976 6.298466 3.455241 2.165751 13.446220 5.604703 2.535077 7.156018 13.558615 8.024440 5.038897 9.480259 8.913272 0.000000 4.622378 2.672670 8.578074 7.050649 5.850892 8.306847 8.626184 9.671592 7.277998 4.145460 9.498762 3.447049 2.187376 6.250266 9.168766 11.018145 2.166464 3.912178 1.097362 3.441919 4.904678 4.879967 7.648904 10.543951 11.403395 4.631690 6.587519 10.420374 4.728598 2.384043 5.684997 8.603350 2.483369 5.005975 11.834434 0.000000 4.650632 2.745003 7.253489 6.572581 5.221464 7.443384 8.665769 9.347954 7.297362 2.711929 8.779017 3.438514 2.194922 4.946536 9.574168 10.757816 3.910498 2.157309 3.445175 1.093973 3.020041 4.181618 6.103142 10.910013 11.453996 2.196450 6.975452 9.489448 5.423089 3.752640 4.138092 9.312716 5.007406 2.465903 11.368747 4.361939 0.000000 7.892249 3.464081 10.142091 9.848873 8.420994 10.586538 12.072337 12.683102 10.682982 2.201555 11.977997 6.574461 4.245173 7.865577 13.020595 14.111515 6.574612 5.507167 5.563149 4.232116 1.105889 2.843264 8.848459 14.367680 14.879166 2.490720 10.376989 12.583355 8.654556 4.051992 6.846335 12.746469 7.568089 5.863171 14.654678 5.969020 3.538772 0.000000 7.566866 2.830525 10.125057 9.680530 8.219760 10.500169 11.883630 12.557300 10.469038 2.195750 11.901071 6.206450 3.723120 7.751766 12.796677 13.997802 5.882873 5.460753 4.754418 4.202916 1.105731 2.776497 8.828991 14.165885 14.728631 3.097083 10.112730 12.553990 8.241472 3.064836 6.713359 12.477912 6.735023 6.081655 14.579709 4.921289 3.946933 1.792391 0.000000 6.303070 2.747997 8.545636 8.243197 6.792510 8.977271 10.517896 11.102157 9.123044 2.205310 10.381551 5.021935 3.027720 6.220087 11.512073 12.539622 5.076763 4.051402 4.239471 2.910649 1.104044 3.518523 7.244866 12.855705 13.332542 2.563549 8.868198 10.995710 7.097401 3.466220 5.179211 11.284816 6.058449 4.490729 13.076628 4.794166 2.478028 1.791201 1.787317 0.000000 8.071685 2.714050 11.543853 10.400696 9.096192 11.526773 12.135588 13.114926 10.768100 2.197113 12.804860 6.685941 3.946955 9.135795 12.710679 14.488517 6.179059 6.023245 4.889352 4.696169 3.520748 1.104464 10.427674 14.085341 14.927857 2.494721 10.104987 13.644765 8.459803 2.713495 8.333447 12.135168 6.981796 6.718645 15.257204 4.843830 4.505071 3.835787 3.811616 4.374024 0.000000 8.829829 3.418252 11.826599 11.042531 9.667148 12.015500 12.993797 13.832395 11.604330 2.188562 13.353779 7.428204 4.671242 9.447524 13.717371 15.237383 7.110692 6.536806 5.852276 5.136749 2.777478 1.103691 10.616807 15.090416 15.810393 2.517436 11.072083 14.097317 9.381524 3.625149 8.532313 13.249322 8.013578 7.080917 15.917158 5.947263 4.638765 2.616875 3.069917 3.814175 1.791284 0.000000 8.425118 2.730952 11.707351 10.772710 9.380360 11.823692 12.685810 13.587566 11.278863 2.194509 13.163259 6.997111 4.124000 9.254477 13.366608 14.999014 6.374699 6.397941 5.001646 5.027649 2.832327 1.107761 10.504763 14.757674 15.530305 3.091194 10.693546 13.952744 8.880933 2.451937 8.338425 12.851591 7.129236 7.162651 15.717565 4.818950 4.886238 3.248820 2.601375 3.821696 1.795583 1.783288 0.000000 4.637777 8.250137 2.074442 3.894356 3.435725 3.316012 6.109074 5.758964 5.303643 8.647404 4.477806 5.148083 7.087465 2.178229 7.536745 6.979650 6.318365 5.001809 7.183045 6.042295 8.206246 10.189321 1.097653 8.456356 8.210716 8.409281 5.992577 4.571808 5.458340 8.979979 2.486606 8.016228 6.745468 4.389875 7.061741 8.139302 6.261323 8.674775 8.721343 7.121295 10.642337 10.648985 10.602567 0.000000 7.394466 12.674120 7.578988 5.918129 7.196614 6.218398 3.458409 3.953357 4.661174 13.725006 5.369096 8.694360 11.357512 8.373988 2.162405 3.439403 9.237837 9.627045 10.551562 10.906124 14.349180 14.878910 8.478811 1.095567 2.195020 13.358709 4.787796 6.017634 6.692731 13.043438 9.347661 2.497736 8.763430 9.466918 4.350094 11.074198 11.653396 15.120894 14.896600 13.640608 14.605858 15.699949 15.340575 9.519824 0.000000 8.290826 13.896859 7.065937 6.222710 7.672977 5.917292 3.953053 3.459086 5.372806 14.846132 4.660204 9.696364 12.521345 8.554340 3.439507 2.161995 10.458400 10.500945 11.831755 11.877046 15.253925 16.138562 8.234151 2.194696 1.095606 14.454671 5.964852 4.857958 7.816820 14.364881 9.626364 4.348503 10.077918 10.151001 2.501010 12.474337 12.532902 15.962404 15.822038 14.418761 16.002009 16.893330 16.620562 9.136545 2.514350 0.000000 0.6352104 0.0746110 0.0684039 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= 270 270 270 270 270 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 18528 NPrTT= 94983 LenC2= 14192 LenP2D= 43980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.97D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1013.45345326288 -1013.59439082765 -0.140937564766 -1013.72651106048 -0.132120232830 -1012.76722462758 0.959286432895 -1013.71896425375 -0.951739626164 -1013.83898781003 -0.120023556282 -1013.83982538090 -0.000837570874 -1013.84005580460 -0.000230423693 -1013.84017767807 -0.000121873472 -1013.84018331905 -0.000005640980 -1013.84026269076 -0.000079371714 -1013.84027960751 -0.000016916746 -1013.84027766128 0.000001946224 -1013.84027979555 -0.000002134263 -1013.84027986649 -0.000000070942 -1013.84027986774 -0.000000001248 -1013.84027986783 -0.000000000090 -1013.84027986789 -0.000000000065 -1013.84027987 18 1.009390360040e+03 -6.172448696060e+03 2.240670114268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09596148e+00 1.22109825e+00 -2.43817036e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 7 7 7 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 1 1 1 1 1 -0.006490688 -0.004268133 -0.000450560 0.004633508 -0.012939594 0.008616224 0.021008805 -0.005028811 0.001593403 -0.010985903 -0.003655680 0.000320011 0.007631475 0.022034277 -0.000012692 -0.006048030 -0.017436470 0.000324963 0.003063882 0.016227212 -0.000890822 0.016687716 -0.001896342 0.000664487 -0.007134398 0.003781774 -0.000730766 0.002653829 0.009575177 0.001392563 -0.001260257 -0.006650251 0.000313885 0.017483641 0.002206096 -0.000032883 -0.017107936 0.008942144 -0.004280245 -0.003034439 -0.014811857 0.000307136 -0.022519641 -0.005080228 -0.000547841 -0.013833569 -0.018809836 0.000476761 0.004905510 0.001105840 -0.001975578 0.005848700 -0.002164569 0.002310128 -0.004462227 0.000551936 0.000757203 -0.006757509 -0.003272875 0.003598238 0.003731839 -0.006270551 0.002511988 -0.001263901 0.003385143 0.007662867 -0.010481065 0.002103503 -0.001001436 0.021936715 0.000823755 0.000815294 0.010794221 0.019660217 -0.000597970 -0.006229513 0.001671167 -0.010226964 0.000467850 0.005486612 0.000317209 -0.000712770 -0.002219587 0.000095452 0.002383987 0.000097840 -0.001053161 -0.001668431 0.002768048 -0.002509972 -0.005039517 0.000498909 -0.000012284 -0.002487159 0.004934904 -0.000352838 0.003131066 0.000548342 -0.002655862 0.001654878 0.000110247 0.001428254 0.003044568 -0.003555281 0.000305004 -0.004392133 0.002580098 -0.004110230 -0.000430914 -0.001508977 0.002790037 -0.003884809 -0.003436783 0.004934838 -0.003550001 0.002859343 -0.006510199 0.005223954 -0.001215854 0.000003328 0.001809255 0.003679343 0.001462042 -0.003151967 -0.003914519 0.003160878 -0.001346969 -0.001670562 -0.007980485 0.000552441 0.000235633 -0.000224772 0.001064380 0.004999889 -0.000227721 0.004561524 -0.001060691 0.000223086 0.022519641 0.006945964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.85026665972 -1013.85028420440 -0.000017544683 -1013.85028384205 0.000000362357 -1013.85028431283 -0.000000470781 -1013.85028433743 -0.000000024606 -1013.85028434918 -0.000000011749 -1013.85028435007 -0.000000000888 -1013.85028435013 -0.000000000059 -1013.85028435012 0.000000000012 -1013.85028435 9 1.008602497631e+03 -6.134254611807e+03 2.222000562253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277938 IEndB= 277938 NGot= 402653184 MDV= 402477443 LenX= 402477443 LenY= 402391738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.032702 -14.013640 -13.973411 -9.959315 -9.950865 -9.950698 -9.943037 -9.930442 -9.922084 -9.920157 -9.916703 -9.914326 -9.910548 -9.910385 -9.907455 -9.906640 -9.906047 -9.905646 -9.905274 -9.904141 -9.903569 -9.901339 -9.896502 -9.894397 -9.891652 -0.877451 -0.859891 -0.843248 -0.788420 -0.770807 -0.739432 -0.721911 -0.707920 -0.693920 -0.679782 -0.671657 -0.651878 -0.645044 -0.630249 -0.591721 -0.575991 -0.567584 -0.560928 -0.539332 -0.532973 -0.529852 -0.497709 -0.491008 -0.482503 -0.474739 -0.453422 -0.443288 -0.423165 -0.413400 -0.412911 -0.405560 -0.398562 -0.397022 -0.390838 -0.383358 -0.379925 -0.372477 -0.370418 -0.366196 -0.364563 -0.357336 -0.352103 -0.344643 -0.337824 -0.335923 -0.332853 -0.329033 -0.318553 -0.310559 -0.309448 -0.299461 -0.296317 -0.291406 -0.274141 -0.267163 -0.247817 -0.229393 -0.218966 -0.208444 -0.187980 -0.177613 -0.155012 -0.087603 -0.042781 -0.040067 -0.034305 -0.013560 0.004434 0.025352 0.051040 0.057901 0.079818 0.082175 0.094347 0.100485 0.101814 0.105157 0.114288 0.115911 0.124537 0.126891 0.132725 0.133483 0.139486 0.140511 0.143059 0.144775 0.149651 0.153063 0.160989 0.169009 0.169604 0.172098 0.176469 0.179971 0.181663 0.195804 0.199484 0.206863 0.208645 0.214417 0.220210 0.230526 0.236737 0.239585 0.245222 0.250740 0.252217 0.259805 0.262758 0.264143 0.274665 0.275645 0.278237 0.286754 0.288759 0.294100 0.298619 0.303293 0.307344 0.314781 0.319963 0.322084 0.324188 0.326270 0.327317 0.331969 0.348420 0.352826 0.354896 0.358687 0.361687 0.367178 0.370188 0.371365 0.375901 0.377388 0.381587 0.386209 0.391222 0.394954 0.396717 0.400063 0.403401 0.407596 0.410776 0.415292 0.419278 0.420052 0.424490 0.427056 0.432322 0.439149 0.442213 0.448769 0.458898 0.468621 0.469556 0.478276 0.479098 0.487865 0.497993 0.509604 0.533220 0.537066 0.539236 0.552580 0.557844 0.568280 0.570718 0.584713 0.595561 0.607612 0.618577 0.623004 0.627272 0.637839 0.640873 0.643484 0.655625 0.668164 0.673321 0.687408 0.693249 0.698530 0.713748 0.750563 0.760291 0.772069 0.778227 0.792881 0.830013 0.843567 0.858190 0.869249 0.894532 0.902834 0.913714 0.922225 0.931861 0.939834 0.946179 0.954726 0.960920 0.972353 0.978390 0.986541 0.992345 1.000714 1.011764 1.029819 1.036831 1.041229 1.046219 1.048913 1.059816 1.077395 1.097719 1.115361 1.133210 1.147068 1.152110 1.158651 1.170932 1.178680 1.192054 1.212107 1.220806 1.236710 1.249015 1.264795 1.294021 1.301497 1.360554 1.378748 1.395243 1.430658 1.463113 1.479460 1.491024 1.514115 1.578846 22.268956 22.316329 22.455345 22.502064 22.515811 22.550515 22.563986 22.569971 22.574642 22.612861 22.624927 22.625824 22.627978 22.651129 22.691167 22.700121 22.715219 22.739273 22.771665 22.780193 22.783685 22.807385 31.529168 31.560452 31.574271 22.045303 22.046087 22.046081 15.955987 15.961053 15.957192 15.956891 15.953684 15.955235 15.952557 15.953369 15.953462 15.954893 15.953091 15.954453 15.955022 15.954893 15.955322 15.955791 15.954801 15.954573 15.956474 15.952693 15.953583 15.956647 1.836841 1.805869 1.827675 1.517192 1.551175 1.589108 1.568796 1.591093 1.629429 1.603075 1.669464 1.721726 1.659443 1.362200 1.611090 1.414880 1.538618 1.563018 1.386645 1.425869 1.584665 1.455705 1.320122 1.393851 1.343222 1.277912 1.246477 1.463577 1.309497 1.235450 1.363209 1.268846 1.258298 1.298894 1.405476 1.174774 1.155124 1.242689 1.122947 1.352605 1.396578 1.073547 1.089391 1.372141 1.377284 1.207624 1.269459 1.177423 1.233098 1.304673 1.381591 1.512055 1.421650 1.119919 1.204234 1.210266 1.135885 1.201987 1.446382 1.880730 1.377175 1.612475 1.446646 1.410845 1.424805 1.575650 1.579986 1.588782 1.611040 1.393590 1.218447 1.152726 1.145191 1.608697 1.292123 1.502850 1.187656 1.367133 1.251879 1.498719 1.286596 1.326901 1.161529 1.158814 1.035517 1.520578 1.269403 1.309653 1.398979 1.469200 1.319265 1.399239 1.378778 1.469909 1.293277 1.255814 1.330844 1.372260 1.324835 1.452992 1.362930 1.304372 1.070603 1.152720 1.385969 1.310948 1.424481 1.445228 1.441057 1.472131 1.349554 1.817909 1.589746 1.345424 1.493413 1.426628 1.519256 1.546642 1.712527 1.515119 1.880736 1.482951 1.521365 1.490740 1.667209 1.387758 1.709734 1.627903 1.594264 1.794553 1.667327 1.601395 1.714257 1.637010 1.605741 1.729331 1.805330 1.960510 1.688813 1.687212 1.740799 1.735643 1.994125 1.920264 2.368611 1.817234 1.943817 2.161445 2.021903 2.001908 1.949741 1.897062 2.180638 2.313711 1.732907 2.341916 1.990153 1.975501 1.880618 2.234574 2.051397 2.003170 1.637628 2.098820 1.883109 2.069910 2.471648 1.857608 2.183801 2.267755 2.299326 2.800089 2.377939 2.752205 2.188269 2.822817 2.423590 2.331550 2.834552 2.304298 2.667921 2.070220 2.173909 2.895628 2.250196 2.221095 2.344716 2.325928 2.273943 2.440440 2.147194 2.477529 2.844049 2.331021 2.627923 2.879879 2.743208 2.786927 2.765769 2.895702 2.935169 2.782591 3.068823 2.709541 2.745775 2.878283 2.860688 2.892778 2.767761 2.704399 2.887658 2.941029 2.812931 2.918199 2.813385 2.908472 2.835693 2.629235 2.569008 2.740855 2.653316 2.900817 2.735701 2.795438 2.604773 2.667382 2.619051 2.990538 2.805172 2.853404 2.691498 2.718072 2.732426 2.832179 2.890186 2.925578 3.026712 2.905251 3.281939 3.480819 3.884687 4.059599 57.411344 57.410117 57.409306 57.414478 57.410132 57.410945 57.407073 57.397862 57.408002 57.410274 57.374696 57.396692 57.391389 57.406130 57.401597 57.400807 57.398183 57.395644 57.383181 57.385354 57.400826 57.380157 80.071424 80.069115 80.068993 1.008602497631D+03 PT7344.800S 2017-10-16T17:36:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N N 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 H H H H H -0.523982 -0.396709 -0.027154 0.317009 0.330242 -0.077887 0.379479 0.412734 -0.593892 -0.057472 -0.571282 0.420441 0.478055 -0.337686 -0.430517 -0.407235 -0.416432 -0.407160 -0.426305 -0.359435 -0.690501 -0.722248 -0.401905 -0.249400 -0.242795 0.202480 0.201376 0.271051 0.301102 0.263256 0.255542 0.241654 0.248429 0.270098 0.247916 0.227352 0.231818 0.219347 0.210956 0.247549 0.242104 0.221189 0.206596 0.229959 0.231320 0.230943 0.00000 -9.95070 -9.94304 -9.93044 -9.92208 -9.92016 -9.91670 -9.91433 -9.91055 -9.91038 -9.90746 -9.90664 -9.90605 -9.90565 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 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-0.000008435 -0.000000235 -0.000004196 0.000005090 -0.000000306 0.000001896 0.000006151 -0.000000205 -0.000004046 -0.000004706 -0.000001944 -0.000005118 -0.000001697 0.000002658 0.000003931 0.000006847 0.000000086 -0.000002115 -0.000006913 -0.000002805 -0.000002626 -0.000001404 -0.000000728 -0.000002931 0.000000594 0.000002697 0.000000185 -0.000006042 -0.000004295 -0.000000045 -0.000000478 -0.000006472 -0.000000837 0.000000273 0.000001901 0.000006613 0.000002444 0.000005190 -0.000001999 -0.000017854 0.000000637 -0.000004366 0.000005475 0.000000241 -0.000004777 0.000002101 306.2554999999998 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182785 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 306.2554999999998 0 1 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9005.inp" -scrdir="/scratch/" chk=000182785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000182785 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 14 14 14 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 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000039 0.055797 0.016307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.085983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.8012608505 292 684 292 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697610 0.000000 4.301290 9.140117 0.000000 2.460909 8.059005 2.518029 0.000000 1.393850 6.687212 2.908738 1.464209 0.000000 3.773451 9.154659 1.398695 1.462632 2.501804 0.000000 4.340242 9.957712 4.269217 2.477247 3.837913 2.872019 0.000000 5.194786 10.861508 3.723438 2.876968 4.339506 2.475068 1.457615 0.000000 2.921872 8.548991 3.778306 1.413584 2.536862 2.476851 1.419929 2.480639 0.000000 6.690737 1.474296 9.743483 8.917649 7.523122 9.901510 10.918710 11.736779 9.514530 0.000000 4.938038 10.472032 2.405954 2.480385 3.796061 1.414097 2.475802 1.416112 2.834024 11.248028 0.000000 1.429061 4.270534 5.319224 3.824695 2.536600 5.034020 5.743433 6.607819 4.324258 5.282079 6.281644 0.000000 4.302383 1.396332 7.829450 6.666850 5.304550 7.783567 8.576340 9.468362 7.163982 2.551871 9.089258 2.874614 0.000000 2.466404 6.684082 2.464832 2.457289 1.406838 2.794174 4.932443 5.108003 3.778981 7.328178 4.208224 3.057748 5.384420 0.000000 5.259855 10.667296 5.707710 3.801670 5.039040 4.311398 1.439880 2.494297 2.502275 11.695114 3.782024 6.591339 9.321598 6.246148 0.000000 6.601839 12.270507 4.907008 4.317594 5.780455 3.802138 2.494784 1.441111 3.787524 13.153895 2.501993 8.019158 10.878850 6.517308 2.845567 0.000000 2.457576 3.733555 6.509107 4.886877 3.710039 6.158973 6.554111 7.543253 5.174381 5.017170 7.343401 1.420444 2.467497 4.275366 7.226532 8.913113 0.000000 2.495826 3.757864 5.552695 4.509189 3.155488 5.520271 6.587368 7.318860 5.194302 4.431293 6.835212 1.417813 2.468028 3.201764 7.515377 8.739917 2.435901 0.000000 3.751736 2.443267 7.651590 6.200923 4.937432 7.428018 7.920955 8.908246 6.533427 3.836309 8.661817 2.458804 1.428467 5.283358 8.566542 10.287289 1.404775 2.814882 0.000000 3.780383 2.478205 6.848831 5.909047 4.533786 6.905244 7.955564 8.722729 6.555785 3.023972 8.234945 2.460098 1.428189 4.449695 8.822098 10.142089 2.816816 1.407812 2.443327 0.000000 7.066277 2.513264 9.577555 9.131117 7.684695 9.943886 11.329049 11.993507 9.922134 1.551766 11.338389 5.711071 3.282464 7.217332 12.249340 13.429820 5.584104 4.780851 4.532383 3.477600 0.000000 8.030454 2.453983 11.260063 10.326062 8.955609 11.367649 12.224257 13.116530 10.828536 1.542788 12.695302 6.612997 3.782923 8.836484 12.908284 14.520290 6.164893 5.863744 4.859176 4.469600 2.554518 0.000000 3.752233 8.006345 1.345325 2.796703 2.451379 2.330674 5.046186 4.804737 4.206418 8.545720 3.614980 4.480968 6.746815 1.427307 6.465197 6.097229 5.685302 4.540851 6.694071 5.742799 8.293168 10.075904 0.000000 6.613113 12.057815 6.496339 4.940747 6.278651 5.146381 2.463503 2.857917 3.769684 13.073460 4.273585 7.964688 10.710145 7.395213 1.392489 2.455895 8.609207 8.861484 9.954790 10.184069 13.611778 14.291077 7.427643 0.000000 7.195523 12.805294 6.156418 5.150260 6.593342 4.938925 2.857584 2.463920 4.277253 13.756346 3.767580 8.600993 11.428220 7.512221 2.456055 1.391926 9.373970 9.412027 10.746643 10.787371 14.163302 15.052699 7.268278 1.438580 0.000000 6.502817 2.098200 9.442370 8.620817 7.278638 9.583739 10.577609 11.380058 9.202338 1.109314 10.902035 5.158151 2.751437 7.100995 11.348620 12.778042 5.136088 4.126057 4.130630 2.774298 2.176069 2.160048 8.285253 12.707252 13.375681 0.000000 2.634170 7.983836 4.696462 2.191695 2.805107 3.484864 2.154102 3.460440 1.098174 9.022255 3.930861 3.907997 6.630089 4.190134 2.695220 4.646549 4.579435 4.890890 5.911049 6.165627 9.577436 10.251722 4.906303 4.081942 4.889025 8.725310 0.000000 5.883891 11.294800 2.575749 3.459366 4.648186 2.147771 3.479981 2.189916 3.928673 12.003987 1.095141 7.176753 9.927807 4.802387 4.679094 2.760924 8.273528 7.633975 9.564297 9.014292 11.991573 13.481728 3.914025 4.939784 4.145400 11.650590 5.025523 0.000000 1.020566 6.167833 4.822900 2.598914 2.061262 4.033655 3.910554 4.975085 2.549771 7.277117 4.990717 2.082671 4.802998 3.337116 4.618996 6.308889 2.648617 3.313348 4.017536 4.491355 7.785449 8.521205 4.497322 5.997375 6.730447 7.117062 1.968884 6.016826 0.000000 6.211044 1.020675 9.818541 8.631664 7.285379 9.777225 10.441642 11.402522 9.043206 2.137324 11.073091 4.811351 2.073425 7.361515 11.080983 12.797993 3.995843 4.540519 2.596470 3.374740 3.088223 2.551279 8.707794 12.472942 13.277540 2.944495 8.418036 11.923857 6.568394 0.000000 2.746477 5.858436 3.421428 3.464790 2.180246 3.883325 5.936327 6.188521 4.701523 6.425642 5.296831 2.794516 4.637301 1.092030 7.198909 7.603678 3.924490 2.653353 4.705220 3.696693 6.200455 7.949437 2.179523 8.397622 8.575709 6.261674 4.948422 5.857686 3.726284 6.557789 0.000000 5.085823 10.195989 6.339553 4.143776 5.160942 4.951170 2.191091 3.485279 2.734101 11.275873 4.662090 6.304104 8.894217 6.482155 1.097021 3.942587 6.787425 7.290073 8.075937 8.515806 11.946021 12.406588 6.922332 2.164225 3.454468 10.947013 2.464035 5.632596 4.307078 10.551186 7.338587 0.000000 2.676146 4.607583 6.701713 4.893609 3.930445 6.203901 6.283011 7.338658 4.987052 5.971663 7.273284 2.181700 3.455148 4.687779 6.836218 8.647705 1.097025 3.433003 2.165892 3.913690 6.542886 7.019393 6.029031 8.191838 9.015293 6.159610 4.330390 8.236403 2.499490 4.689072 4.509870 6.345175 0.000000 2.739989 4.637977 4.959006 4.204567 2.956941 5.033270 6.339640 6.923485 5.019329 5.074102 6.338802 2.178690 3.451776 2.801366 7.359087 8.326861 3.431660 1.094482 3.908770 2.164110 5.297607 6.534721 3.967976 8.647459 9.080352 4.599191 4.888174 7.063516 3.643061 5.498666 2.374963 7.255356 4.343749 0.000000 7.348540 12.999311 5.008835 4.954681 6.386540 4.142171 3.483548 2.189057 4.665032 13.828489 2.731945 8.753222 11.607153 6.934219 3.941878 1.096317 9.706095 9.397787 11.072318 10.805596 14.009610 15.234976 6.298466 3.455241 2.165752 13.446220 5.604703 2.535077 7.156018 13.558615 8.024440 5.038898 9.480259 8.913273 0.000000 4.622378 2.672669 8.578073 7.050649 5.850892 8.306847 8.626184 9.671591 7.277997 4.145460 9.498761 3.447049 2.187376 6.250266 9.168766 11.018145 2.166463 3.912178 1.097362 3.441919 4.904679 4.879967 7.648903 10.543950 11.403394 4.631691 6.587519 10.420374 4.728598 2.384043 5.684997 8.603350 2.483369 5.005974 11.834433 0.000000 4.650632 2.745003 7.253488 6.572581 5.221464 7.443384 8.665769 9.347955 7.297361 2.711930 8.779017 3.438514 2.194922 4.946536 9.574169 10.757817 3.910499 2.157310 3.445175 1.093973 3.020041 4.181618 6.103142 10.910013 11.453996 2.196451 6.975452 9.489448 5.423089 3.752639 4.138092 9.312716 5.007407 2.465903 11.368747 4.361940 0.000000 7.892249 3.464082 10.142090 9.848873 8.420994 10.586538 12.072337 12.683102 10.682982 2.201555 11.977997 6.574461 4.245173 7.865576 13.020596 14.111516 6.574613 5.507167 5.563149 4.232116 1.105889 2.843264 8.848459 14.367680 14.879166 2.490721 10.376989 12.583354 8.654556 4.051992 6.846335 12.746469 7.568090 5.863171 14.654678 5.969020 3.538772 0.000000 7.566866 2.830526 10.125057 9.680531 8.219760 10.500169 11.883630 12.557300 10.469038 2.195750 11.901071 6.206450 3.723120 7.751766 12.796678 13.997803 5.882874 5.460753 4.754418 4.202915 1.105731 2.776497 8.828992 14.165884 14.728631 3.097083 10.112730 12.553990 8.241473 3.064836 6.713359 12.477912 6.735024 6.081655 14.579710 4.921289 3.946933 1.792391 0.000000 6.303070 2.747997 8.545636 8.243198 6.792510 8.977271 10.517896 11.102158 9.123044 2.205310 10.381551 5.021935 3.027720 6.220087 11.512074 12.539622 5.076764 4.051402 4.239471 2.910649 1.104044 3.518523 7.244866 12.855705 13.332542 2.563549 8.868198 10.995709 7.097401 3.466219 5.179212 11.284816 6.058449 4.490728 13.076628 4.794166 2.478027 1.791200 1.787317 0.000000 8.071686 2.714050 11.543853 10.400697 9.096192 11.526773 12.135589 13.114926 10.768100 2.197113 12.804860 6.685941 3.946955 9.135795 12.710680 14.488517 6.179059 6.023245 4.889352 4.696169 3.520748 1.104464 10.427675 14.085341 14.927857 2.494721 10.104987 13.644766 8.459803 2.713496 8.333448 12.135168 6.981797 6.718645 15.257204 4.843831 4.505071 3.835787 3.811616 4.374024 0.000000 8.829830 3.418253 11.826599 11.042532 9.667149 12.015500 12.993798 13.832396 11.604330 2.188562 13.353779 7.428204 4.671242 9.447524 13.717372 15.237384 7.110693 6.536806 5.852276 5.136750 2.777478 1.103691 10.616808 15.090416 15.810393 2.517436 11.072083 14.097317 9.381525 3.625149 8.532313 13.249322 8.013578 7.080917 15.917158 5.947264 4.638766 2.616875 3.069917 3.814175 1.791285 0.000000 8.425118 2.730953 11.707351 10.772710 9.380360 11.823692 12.685810 13.587566 11.278862 2.194510 13.163259 6.997110 4.124000 9.254477 13.366608 14.999015 6.374699 6.397941 5.001646 5.027649 2.832328 1.107761 10.504764 14.757674 15.530305 3.091194 10.693545 13.952744 8.880933 2.451937 8.338426 12.851590 7.129236 7.162651 15.717565 4.818950 4.886238 3.248821 2.601376 3.821696 1.795583 1.783289 0.000000 4.637776 8.250136 2.074442 3.894356 3.435725 3.316012 6.109074 5.758964 5.303643 8.647404 4.477806 5.148083 7.087465 2.178229 7.536745 6.979650 6.318365 5.001809 7.183044 6.042295 8.206246 10.189321 1.097653 8.456355 8.210716 8.409281 5.992577 4.571807 5.458340 8.979978 2.486606 8.016228 6.745468 4.389875 7.061741 8.139302 6.261323 8.674775 8.721343 7.121295 10.642337 10.648985 10.602567 0.000000 7.394466 12.674119 7.578988 5.918128 7.196615 6.218398 3.458409 3.953357 4.661174 13.725007 5.369096 8.694360 11.357512 8.373988 2.162405 3.439404 9.237837 9.627045 10.551562 10.906125 14.349181 14.878910 8.478811 1.095567 2.195020 13.358709 4.787796 6.017635 6.692731 13.043438 9.347661 2.497736 8.763430 9.466918 4.350094 11.074198 11.653397 15.120894 14.896601 13.640608 14.605859 15.699950 15.340575 9.519824 0.000000 8.290827 13.896859 7.065937 6.222710 7.672978 5.917293 3.953053 3.459086 5.372806 14.846133 4.660204 9.696364 12.521346 8.554340 3.439507 2.161995 10.458400 10.500946 11.831756 11.877047 15.253925 16.138562 8.234151 2.194696 1.095606 14.454671 5.964852 4.857959 7.816820 14.364881 9.626364 4.348503 10.077919 10.151001 2.501011 12.474337 12.532902 15.962404 15.822039 14.418761 16.002010 16.893330 16.620563 9.136545 2.514350 0.000000 C22H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2554999999998 AuxInfo=1/0/N:21,22,24,25,15,16,19,20,17,18,14,23,9,11,10,7,8,13,12,4,5,6,3,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2/rA:46NNN2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3s4;;s7;s4s7;s2;s6s8;s1;s2;s5;s7;s8;s12;s12;s13s17;s13s18;s10;s10;s3s14;s15;s16s24;s10;s9;s11;s1;s2;s14;s15;s17;s18;s16;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6352104 0.0746110 0.0684039 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= 18528 NPrTT= 94983 LenC2= 14192 LenP2D= 43980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.97D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 271 271 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1013.48110151068 -1013.61472693688 -0.133625426198 -1013.71202053867 -0.097293601797 -1012.90057946372 0.811441074952 -1013.75750299863 -0.856923534906 -1013.84740036726 -0.089897368633 -1013.84989428092 -0.002493913664 -1013.85012578488 -0.000231503961 -1013.85026765712 -0.000141872234 -1013.85027961824 -0.000011961125 -1013.85032721528 -0.000047597035 -1013.85034028340 -0.000013068121 -1013.85033684592 0.000003437476 -1013.85034057523 -0.000003729312 -1013.85034071356 -0.000000138329 -1013.85034071461 -0.000000001046 -1013.85034071473 -0.000000000119 -1013.85034071476 -0.000000000032 -1013.85034071 18 1.008602023697e+03 -6.134253492118e+03 2.221999866856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278422 IEndB= 278422 NGot= 402653184 MDV= 402476959 LenX= 402476959 LenY= 402391254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.82D+03 2.81D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.57D+02 5.20D+00. 138 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.84D+00 9.62D-02. 138 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.17D-04 2.17D-03. 95 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.43D-07 3.30D-05. 14 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.73D-11 2.20D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.16D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 663 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.447 -16.486 273.323 -11.312 -9.046 138.956 968.202 -3.820 643.306 -32.133 -36.401 246.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6736.300S 2017-10-16T18:04:31.000+02:00 -14.03271 -14.01364 -13.97342 -9.95932 -9.95087 -9.95070 -9.94304 -9.93045 -9.92210 -9.92016 -9.91671 -9.91433 -9.91055 -9.91039 -9.90746 -9.90665 -9.90606 -9.90565 -9.90528 -9.90415 -9.90358 -9.90134 -9.89651 -9.89441 -9.89166 -0.87745 -0.85989 -0.84326 -0.78843 -0.77081 -0.73944 -0.72191 -0.70792 -0.69392 -0.67978 -0.67166 -0.65188 -0.64505 -0.63025 -0.59172 -0.57599 -0.56759 -0.56093 -0.53933 -0.53297 -0.52986 -0.49771 -0.49101 -0.48251 -0.47474 -0.45343 -0.44329 -0.42317 -0.41340 -0.41292 -0.40556 -0.39857 -0.39702 -0.39084 -0.38336 -0.37992 -0.37248 -0.37042 -0.36620 -0.36457 -0.35734 -0.35210 -0.34465 -0.33783 -0.33593 -0.33286 -0.32904 -0.31856 -0.31056 -0.30945 -0.29947 -0.29632 -0.29141 -0.27415 -0.26717 -0.24782 -0.22939 -0.21896 -0.20845 -0.18799 -0.17762 -0.15502 -0.08761 -0.04279 -0.04007 -0.03431 -0.01356 0.00443 0.02535 0.05104 0.05790 0.07981 0.08216 0.09435 0.10048 0.10181 0.10514 0.11428 0.11590 0.12453 0.12688 0.13271 0.13348 0.13948 0.14051 0.14305 0.14477 0.14965 0.15306 0.16098 0.16900 0.16959 0.17209 0.17646 0.17997 0.18166 0.19580 0.19947 0.20685 0.20863 0.21440 0.22020 0.23050 0.23672 0.23957 0.24518 0.25071 0.25221 0.25974 0.26274 0.26412 0.27466 0.27562 0.27820 0.28672 0.28873 0.29407 0.29861 0.30328 0.30731 0.31477 0.31994 0.32207 0.32418 0.32626 0.32731 0.33195 0.34840 0.35279 0.35488 0.35865 0.36168 0.36715 0.37017 0.37135 0.37586 0.37738 0.38157 0.38618 0.39118 0.39488 0.39668 0.40005 0.40334 0.40760 0.41076 0.41526 0.41923 0.42001 0.42448 0.42707 0.43233 0.43915 0.44219 0.44877 0.45889 0.46862 0.46955 0.47828 0.47910 0.48787 0.49799 0.50960 0.53321 0.53707 0.53924 0.55257 0.55785 0.56828 0.57073 0.58469 0.59555 0.60763 0.61858 0.62297 0.62727 0.63786 0.64092 0.64348 0.65561 0.66817 0.67332 0.68743 0.69324 0.69854 0.71375 0.75057 0.76029 0.77207 0.77824 0.79290 0.83003 0.84356 0.85822 0.86927 0.89452 0.90282 0.91370 0.92222 0.93184 0.93983 0.94617 0.95472 0.96095 0.97232 0.97836 0.98653 0.99234 1.00071 1.01175 1.02981 1.03685 1.04123 1.04622 1.04891 1.05979 1.07737 1.09770 1.11536 1.13319 1.14708 1.15212 1.15864 1.17092 1.17866 1.19204 1.21210 1.22076 1.23671 1.24901 1.26477 1.29400 1.30146 1.36052 1.37873 1.39520 1.43064 1.46311 1.47947 1.49102 1.51410 1.57884 22.26895 22.31633 22.45534 22.50205 22.51580 22.55051 22.56398 22.56996 22.57464 22.61285 22.62492 22.62582 22.62798 22.65112 22.69116 22.70011 22.71522 22.73927 22.77166 22.78019 22.78368 22.80738 31.52917 31.56045 31.57426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N N 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 H H H H H -0.508448 -0.430706 -0.035203 0.295546 0.323435 -0.069716 0.388992 0.412924 -0.603613 -0.040581 -0.557462 0.464082 0.494690 -0.339363 -0.435584 -0.410370 -0.430847 -0.406141 -0.423874 -0.383203 -0.675153 -0.722112 -0.388669 -0.246624 -0.243014 0.209381 0.206025 0.267586 0.302370 0.284276 0.255278 0.237904 0.233169 0.267467 0.244948 0.216601 0.234000 0.210595 0.208335 0.244007 0.235371 0.224710 0.203967 0.230382 0.227024 0.227618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N C C C C C C C C C C C C C C C C C C C C C C -0.206077 -0.146430 -0.035203 0.295546 0.323435 -0.069716 0.388992 0.412924 -0.397588 0.168799 -0.289876 0.464082 0.494690 -0.084085 -0.197681 -0.165421 -0.197678 -0.138674 -0.207273 -0.149203 -0.012215 -0.058063 -0.158287 -0.019600 -0.015396 0.00000 -2.28645153e+00 -1.49868577e+00 8.87161459e-02 5.55447329e+02 -1.64857759e+01 2.73323366e+02 -1.13121527e+01 -9.04637477e+00 1.38956089e+02 -2.9656 -0.0011 -0.0008 0.0001 5.5052 9.0298 19.9612 28.6153 36.0240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9509 28.6026 35.9937 62.9316 73.7699 80.3908 100.3253 119.9497 134.9086 175.8720 187.9220 213.0417 240.6459 250.6997 253.3942 282.9769 306.6663 324.4356 328.9352 364.1510 387.9608 393.4759 403.9075 409.7207 419.7155 447.0742 466.2788 469.8823 491.4476 507.6226 513.2028 544.2189 568.5323 581.2763 606.0462 620.0886 627.4847 637.0020 665.4690 707.1187 742.8130 754.3571 767.1450 782.8842 788.6221 799.5741 802.9052 817.0262 822.0693 836.1006 849.2625 850.6717 866.3834 888.0667 908.9657 921.1419 924.2582 927.7966 942.3161 943.1240 955.8461 966.7088 977.8476 988.9822 994.2532 1015.3439 1031.6814 1065.6904 1118.2364 1134.2607 1140.0189 1159.9569 1166.9738 1171.6914 1184.0420 1190.9664 1222.4047 1241.8968 1250.6715 1282.7208 1286.8075 1298.5141 1312.8715 1323.1150 1325.7030 1339.8981 1353.6717 1360.9241 1376.8539 1379.9865 1394.0005 1397.1593 1415.6514 1429.7296 1435.6750 1444.1048 1459.7397 1464.9059 1467.6814 1475.1669 1483.2850 1487.9805 1508.2702 1520.0885 1543.2784 1557.3896 1576.3324 1586.8637 1608.9368 1638.3466 1639.7186 2971.8400 2977.5926 2980.1781 3070.7334 3078.9759 3085.8403 3095.5728 3102.8544 3110.7938 3112.5455 3117.7860 3126.4056 3135.3635 3142.9358 3143.2175 3151.6665 3161.6556 3164.8013 3176.8575 3546.7619 3550.0144 4.6226 3.9243 4.1718 4.1286 3.1818 3.9842 4.7242 4.7619 4.0215 4.8319 4.3946 1.0289 3.3259 3.6990 1.3527 4.1626 3.7457 4.0515 2.4934 1.3724 4.0680 3.3394 3.5970 2.9953 2.8978 3.5258 2.2157 2.8591 1.7715 3.3311 2.4044 5.7079 5.8654 3.7450 5.3639 5.6091 5.2913 6.6179 5.8687 3.7233 5.5434 1.3139 3.8941 2.2281 2.6773 3.3054 1.4990 2.4051 2.6809 1.4417 2.6170 1.6697 5.1682 1.6965 5.2995 1.2490 1.6962 1.3973 1.3953 1.3897 1.3596 1.4065 2.1162 1.3450 2.6819 2.3503 3.1522 2.2894 1.4553 2.2298 1.6137 1.8163 1.4895 1.0895 1.6622 1.3499 1.7071 2.1246 1.7889 1.6821 1.8344 2.1216 1.9077 1.9817 1.6762 1.4073 2.1846 3.0491 1.2172 2.9015 1.2277 4.2755 2.3126 3.7935 3.7642 3.2045 1.6913 1.1516 1.0517 1.5409 1.4009 1.1237 2.5879 3.4050 3.6381 5.9544 5.8950 4.2789 5.6772 6.8170 6.5827 1.0788 1.0395 1.0383 1.0983 1.0992 1.0999 1.0999 1.0894 1.0868 1.0899 1.0863 1.0877 1.0967 1.0952 1.0873 1.0917 1.1004 1.0960 1.0932 1.0748 1.0766 0.0011 0.0019 0.0032 0.0096 0.0102 0.0152 0.0280 0.0404 0.0431 0.0881 0.0914 0.0275 0.1135 0.1370 0.0512 0.1964 0.2075 0.2513 0.1590 0.1072 0.3608 0.3046 0.3457 0.2963 0.3008 0.4152 0.2838 0.3719 0.2521 0.5057 0.3731 0.9960 1.1170 0.7455 1.1608 1.2707 1.2275 1.5822 1.5313 1.0969 1.8021 0.4405 1.3502 0.8046 0.9810 1.2451 0.5693 0.9459 1.0674 0.5938 1.1121 0.7119 2.2857 0.7883 2.5798 0.6244 0.8537 0.7087 0.7300 0.7283 0.7319 0.7744 1.1922 0.7751 1.5620 1.4276 1.9768 1.5319 1.0722 1.6902 1.2357 1.4398 1.1951 0.8812 1.3730 1.1281 1.5029 1.9306 1.6486 1.6306 1.7897 2.1077 1.9374 2.0441 1.7356 1.4887 2.3586 3.3273 1.3595 3.2556 1.4056 4.9173 2.7306 4.5687 4.5712 3.9374 2.1234 1.4560 1.3347 1.9756 1.8160 1.4659 3.4686 4.6356 5.1052 8.5091 8.6303 6.3483 8.6589 10.7810 10.4278 5.6134 5.4301 5.4330 6.1018 6.1397 6.1710 6.2097 6.1795 6.1963 6.2211 6.2212 6.2640 6.3522 6.3742 6.3290 6.3891 6.4806 6.4676 6.5006 7.9659 7.9940 0.2032 0.1810 0.8952 0.8874 0.7031 0.6660 0.5916 0.1575 0.8745 0.8984 0.2560 0.5453 1.1827 1.0857 0.7092 0.3918 2.8944 0.3385 18.5771 56.4343 22.6030 29.5888 1.4052 4.4767 22.5025 5.0338 4.4681 2.6995 112.3527 11.7271 4.9284 4.9463 13.4030 6.3857 0.5529 1.6702 8.7416 0.4290 0.4900 3.7124 4.5643 52.5435 3.2975 1.4985 17.9778 7.6496 7.8630 39.5228 36.3005 10.3733 6.7135 9.4502 19.1932 53.9121 2.2314 6.0550 7.7167 1.5092 2.6048 3.5332 1.0277 11.2153 2.3452 0.2770 0.0485 6.4339 0.6281 2.4071 10.1336 17.4858 6.8214 8.5718 1.2271 0.2580 34.2051 100.1327 5.3429 12.5040 16.7398 65.2323 46.6856 16.2792 4.2183 6.8937 78.1727 7.9014 7.0289 239.7494 20.7018 13.1631 53.8031 56.5978 30.2017 13.4038 3.7874 3.5258 38.6890 1.6420 3.7709 40.7214 43.7914 19.2334 5.5398 963.8193 240.2405 66.1810 124.6030 23.4507 27.4183 4.6178 144.5957 23.7374 21.2616 42.7394 11.1735 66.5003 35.4951 42.0721 15.1919 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