Gaussian 09 GINC-KIMIK2031 CBGUSER 000227814 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,8,6,7,5,9,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:42OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27412.inp" -scrdir="/scratch/" chk=000227814.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227814 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 26 9 42 9 5 6 7 8 9 25 10 12 11 13 14 15 16 27 17 28 18 29 19 30 20 31 21 32 22 33 23 34 22 35 23 36 24 37 24 38 39 40 41 1.4399 0.984 1.3881 0.9921 1.2018 1.5609 1.5277 1.5286 1.5141 1.5177 1.1297 1.4007 1.4024 1.4005 1.404 1.4022 1.4031 1.3982 1.0899 1.3987 1.0928 1.3968 1.0938 1.3961 1.0915 1.3981 1.0884 1.3961 1.0965 1.3983 1.0886 1.3973 1.0893 1.3987 1.0888 1.3989 1.0891 1.3982 1.0884 1.3991 1.0888 1.0886 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 6 4 4 4 8 8 9 4 4 10 4 4 11 5 5 14 2 2 3 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 16 16 18 17 17 19 20 20 21 1 2 4 4 4 4 4 4 5 5 5 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 26 42 5 6 7 6 7 7 8 9 25 9 25 25 10 12 12 11 13 13 14 15 15 3 5 5 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 22 35 35 23 36 36 24 37 37 24 38 38 18 39 39 19 40 40 21 41 41 111.1959 112.8589 104.1473 109.1011 109.3411 109.4859 113.8132 110.686 112.6979 112.0385 106.3603 108.9215 108.8801 107.7595 121.2946 119.0254 119.6737 122.1216 118.7227 119.1275 119.497 120.5673 119.9356 119.0995 107.521 133.3512 120.0142 120.5189 119.4654 120.2773 120.7142 119.0003 120.185 119.3787 120.4303 120.5845 119.7888 119.6261 119.8182 120.4942 119.6866 119.9534 119.2383 120.8079 120.2106 119.79 119.9993 120.3123 119.6592 120.0284 120.0539 119.8576 120.0876 120.0062 119.9362 120.0575 120.2272 119.764 120.0088 120.143 119.78 120.0769 119.8594 120.0716 120.0689 119.6911 120.2063 120.1025 119.9223 120.0416 120.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 42 42 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 25 25 4 4 8 8 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 15 15 5 5 14 14 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 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 21 21 21 21 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 6 7 3 5 8 9 25 8 9 25 8 9 25 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 2 3 2 3 2 3 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 21 41 21 41 20 41 20 41 -174.6416 68.5286 -52.6522 0.8804 179.2007 -56.4368 66.8288 -175.6686 60.1251 -176.6094 -59.1067 -175.4214 -52.1559 65.3468 -156.486 24.4334 90.129 -88.9516 -36.128 144.7914 -144.5179 37.4285 -28.5387 153.4078 95.2673 -82.7862 -111.174 68.908 123.8424 -56.0756 6.5833 -173.3347 111.8494 -70.169 -122.7818 55.1997 -4.8135 173.1681 -179.6375 0.8083 -0.5628 179.883 179.7511 0.6367 0.6554 -178.4591 -178.3597 2.6952 -0.3138 -179.2589 178.5202 -1.7596 0.4074 -179.8724 -179.8153 0.5461 0.1032 -179.5353 179.7668 -0.4493 -0.1509 179.6331 0.1273 -179.8057 179.6863 -0.2468 0.1203 -179.722 179.0834 -0.7588 -0.3109 -179.9621 178.7941 -0.8571 -0.3056 179.7023 179.9737 -0.0184 0.0321 -179.963 179.6736 -0.3215 0.0632 -179.8202 -179.7173 0.3993 0.2194 -179.9235 -179.8477 0.0094 -0.0143 -179.9114 179.8274 -0.0698 -0.1275 -179.9846 179.5229 -0.3342 0.1063 -179.9964 -179.9016 -0.0043 -0.1199 179.8393 179.8752 -0.1656 0.072 -179.8871 179.9551 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14658 LenP2D= 46985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00403 0.00564 0.00655 0.00961 0.01450 0.01579 0.01629 0.01757 0.01818 0.01992 0.02040 0.02058 0.02077 0.02091 0.02097 0.02104 0.02105 0.02107 0.02108 0.02111 0.02113 0.02115 0.02116 0.02118 0.02119 0.02121 0.02125 0.02134 0.02140 0.02157 0.02201 0.02239 0.02329 0.04181 0.05215 0.05522 0.06291 0.06884 0.08428 0.09490 0.14700 0.15457 0.15783 0.15924 0.15951 0.15993 0.15996 0.15999 0.16000 0.16000 0.16003 0.16011 0.16016 0.16019 0.16046 0.16057 0.17048 0.18471 0.19167 0.20370 0.21476 0.21938 0.21995 0.22002 0.22029 0.22057 0.22846 0.23128 0.23672 0.24089 0.24811 0.25608 0.26856 0.27290 0.28654 0.30242 0.30898 0.31554 0.32238 0.33618 0.34223 0.34489 0.34633 0.34884 0.34903 0.34926 0.34953 0.34961 0.34974 0.34975 0.34986 0.34996 0.35013 0.35051 0.35924 0.39523 0.41079 0.41613 0.41682 0.41780 0.41983 0.42376 0.42720 0.44703 0.45088 0.45523 0.45563 0.45664 0.45814 0.45855 0.45943 0.46103 0.46183 0.46477 0.46922 0.48743 0.51191 0.53199 0.87507 RFO step: Lambda=-1.74207109D-07. 1 2 0.00067864 0.00000040 0.00000036 0.00000016 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 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 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 2.77361 1.88953 2.62669 1.88350 2.38032 3.00938 2.90948 2.92841 2.90042 2.87323 2.08201 2.67804 2.67364 2.67967 2.68192 2.67829 2.67937 2.66850 2.07143 2.67310 2.07013 2.67001 2.06494 2.66475 2.06806 2.66796 2.07186 2.66932 2.06736 2.67292 2.07121 2.66758 2.07111 2.67122 2.07112 2.67445 2.07097 2.67151 2.07042 2.67137 2.07085 2.07117 2.07068 2.07081 1.86047 1.91242 1.90601 1.86649 1.90658 1.90101 1.94797 1.93382 1.98481 1.91312 1.88860 1.91884 1.87412 1.88100 2.10085 2.10010 2.08174 2.16115 2.05230 2.06906 2.07532 2.13082 2.07701 2.12055 1.96487 2.19770 2.10250 2.09498 2.08533 2.10593 2.11304 2.06420 2.09836 2.07072 2.11409 2.10903 2.06822 2.10592 2.10651 2.08632 2.09030 2.09965 2.09545 2.08809 2.09669 2.09057 2.09585 2.10034 2.08691 2.09593 2.10153 2.08775 2.09390 2.09887 2.08987 2.09444 2.09533 2.09080 2.09705 2.10140 2.08796 2.09382 2.08548 2.09779 2.09989 2.08312 2.09961 2.10046 2.08645 2.09806 2.09868 -0.95664 -3.01113 1.17825 -0.02197 3.10813 -1.05992 1.09573 -3.14051 0.97274 3.12838 -1.10786 3.11343 -1.01411 1.03283 -2.89111 0.28458 1.33431 -1.77319 -0.81487 2.36082 -2.53141 0.65013 -0.42191 2.75964 1.69990 -1.40174 -1.81390 1.31848 2.31676 -0.83405 0.27492 -2.87588 2.42194 -0.73175 -1.66729 1.46220 0.37024 -2.78345 -3.09850 0.07257 0.00936 -3.10276 3.10685 -0.04240 -0.00102 3.13292 -3.10767 0.04046 -0.00639 -3.14144 3.10776 -0.03979 0.00396 3.13958 3.12451 -0.00486 -0.00815 -3.13752 -3.12549 0.01582 0.00688 -3.13499 -0.00851 -3.13700 3.10377 -0.02473 0.00561 -3.13684 3.14084 -0.00161 -0.00821 3.13809 3.14123 0.00435 -0.00070 -3.14153 -3.13620 0.00616 0.00446 -3.13590 3.13380 -0.00656 -0.00194 3.13973 3.13993 -0.00159 -0.00074 -3.13547 3.12772 -0.00701 -0.00224 3.14005 3.14022 -0.00068 0.00907 -3.13939 -3.13724 -0.00252 -0.00020 3.14070 3.14062 -0.00166 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-0.00016 0.00023 -0.00031 0.00007 -0.00027 0.00011 -0.00091 -0.00068 -0.00071 -0.00048 -0.00080 -0.00058 -0.00126 -0.00107 -0.00124 -0.00106 -0.00124 -0.00105 0.00037 0.00018 -0.00005 -0.00024 -0.00036 -0.00051 0.00006 -0.00009 0.00044 0.00048 0.00005 0.00010 -0.00040 -0.00032 -0.00003 0.00004 0.00015 0.00019 -0.00007 -0.00003 -0.00003 -0.00002 0.00020 0.00021 0.00000 0.00003 0.00019 0.00022 -0.00002 0.00010 -0.00007 0.00006 -0.00002 -0.00001 0.00013 0.00014 -0.00001 0.00020 -0.00009 0.00012 -0.00008 -0.00001 -0.00012 -0.00006 -0.00018 -0.00008 -0.00019 -0.00009 0.00004 -0.00009 0.00001 -0.00013 -0.00002 -0.00003 -0.00015 -0.00016 -0.00003 0.00010 -0.00004 0.00010 0.00004 0.00005 -0.00017 -0.00016 0.00010 0.00009 0.00004 0.00003 0.00003 0.00003 -0.00007 -0.00006 0.00016 -0.00003 0.00000 0.00006 -0.00012 -0.00010 -0.00002 -0.00017 0.00014 -0.00003 0.00004 -0.00003 0.00000 -0.00006 -0.00001 -0.00004 0.00006 -0.00003 0.00002 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00028 0.00002 -0.00021 0.00020 0.00004 0.00004 0.00019 -0.00026 0.00015 -0.00021 0.00000 0.00001 -0.00005 0.00011 -0.00002 0.00003 -0.00002 -0.00021 0.00013 0.00007 -0.00010 0.00020 -0.00010 0.00011 0.00007 -0.00018 0.00000 0.00006 -0.00006 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00028 -0.00021 0.00010 -0.00003 -0.00007 0.00001 0.00018 -0.00018 0.00002 -0.00010 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00006 -0.00002 -0.00004 -0.00003 0.00009 -0.00006 -0.00001 0.00007 -0.00006 -0.00004 0.00004 0.00000 -0.00067 -0.00072 -0.00055 -0.00017 -0.00013 0.00008 0.00003 0.00005 0.00022 0.00018 0.00019 0.00005 0.00000 0.00002 -0.00040 0.00003 -0.00029 0.00015 -0.00037 0.00006 -0.00005 0.00043 -0.00017 0.00031 -0.00017 0.00030 0.00008 0.00016 0.00024 0.00033 0.00013 0.00021 -0.00184 -0.00179 -0.00179 -0.00175 -0.00178 -0.00173 0.00035 0.00020 -0.00008 -0.00023 -0.00026 -0.00020 0.00017 0.00023 0.00065 0.00094 0.00016 0.00046 -0.00053 -0.00031 -0.00007 0.00015 0.00012 0.00018 0.00003 0.00009 0.00001 0.00010 0.00010 0.00018 -0.00007 -0.00004 0.00009 0.00012 -0.00010 0.00003 -0.00038 -0.00025 -0.00011 -0.00007 -0.00018 -0.00014 -0.00009 0.00012 -0.00031 -0.00011 -0.00012 -0.00008 -0.00018 -0.00014 -0.00015 -0.00010 -0.00023 -0.00018 0.00012 -0.00004 0.00009 -0.00007 -0.00006 -0.00006 -0.00019 -0.00019 -0.00004 0.00012 -0.00007 0.00009 0.00016 0.00015 -0.00005 -0.00005 0.00007 0.00009 0.00003 0.00005 0.00006 0.00004 0.00001 -0.00001 2.77376 1.88950 2.62670 1.88356 2.38019 3.00928 2.90946 2.92824 2.90057 2.87320 2.08205 2.67802 2.67364 2.67962 2.68191 2.67825 2.67943 2.66848 2.07146 2.67310 2.07008 2.66999 2.06496 2.66475 2.06810 2.66798 2.07187 2.66929 2.06737 2.67292 2.07120 2.66756 2.07110 2.67120 2.07113 2.67443 2.07097 2.67147 2.07041 2.67136 2.07085 2.07116 2.07067 2.07081 1.86075 1.91244 1.90580 1.86670 1.90662 1.90105 1.94816 1.93356 1.98496 1.91291 1.88859 1.91885 1.87408 1.88111 2.10082 2.10013 2.08172 2.16094 2.05243 2.06913 2.07523 2.13102 2.07691 2.12067 1.96494 2.19751 2.10251 2.09504 2.08527 2.10590 2.11303 2.06423 2.09837 2.07072 2.11407 2.10896 2.06851 2.10571 2.10661 2.08629 2.09022 2.09965 2.09562 2.08791 2.09672 2.09047 2.09592 2.10035 2.08688 2.09595 2.10154 2.08775 2.09389 2.09891 2.08983 2.09445 2.09531 2.09079 2.09709 2.10146 2.08794 2.09378 2.08545 2.09788 2.09983 2.08311 2.09968 2.10040 2.08640 2.09810 2.09868 -0.95731 -3.01185 1.17770 -0.02214 3.10800 -1.05984 1.09576 -3.14047 0.97296 3.12856 -1.10767 3.11348 -1.01411 1.03285 -2.89151 0.28461 1.33402 -1.77304 -0.81525 2.36087 -2.53146 0.65056 -0.42208 2.75995 1.69973 -1.40143 -1.81383 1.31864 2.31700 -0.83373 0.27506 -2.87567 2.42011 -0.73354 -1.66908 1.46046 0.36846 -2.78518 -3.09815 0.07277 0.00928 -3.10299 3.10659 -0.04260 -0.00085 3.13315 -3.10703 0.04140 -0.00623 -3.14099 3.10724 -0.04011 0.00388 3.13973 3.12463 -0.00468 -0.00812 -3.13743 -3.12548 0.01592 0.00698 -3.13481 -0.00858 -3.13704 3.10385 -0.02461 0.00551 -3.13681 3.14046 -0.00186 -0.00832 3.13801 3.14106 0.00421 -0.00079 -3.14141 -3.13651 0.00605 0.00434 -3.13598 3.13362 -0.00670 -0.00209 3.13963 3.13970 -0.00177 -0.00061 -3.13550 3.12781 -0.00708 -0.00230 3.13999 3.14003 -0.00087 0.00904 -3.13926 -3.13731 -0.00243 -0.00004 3.14085 3.14057 -0.00172 0.00067 3.13924 3.14098 -0.00363 -0.00178 -3.14035 3.13968 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.003879 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398473e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 4 26 9 42 9 5 6 7 8 9 25 10 12 11 13 14 15 16 27 17 28 18 29 19 30 20 31 21 32 22 33 23 34 22 35 23 36 24 37 24 38 39 40 41 1.4677 0.9999 1.39 0.9967 1.2596 1.5925 1.5396 1.5496 1.5348 1.5204 1.1018 1.4172 1.4148 1.418 1.4192 1.4173 1.4179 1.4121 1.0962 1.4145 1.0955 1.4129 1.0927 1.4101 1.0944 1.4118 1.0964 1.4125 1.094 1.4145 1.096 1.4116 1.096 1.4135 1.096 1.4153 1.0959 1.4137 1.0956 1.4136 1.0958 1.096 1.0958 1.0958 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 9 1 1 1 5 5 6 4 4 4 8 8 9 4 4 10 4 4 11 5 5 14 2 2 3 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 10 10 22 11 11 23 12 12 22 13 13 23 14 14 24 15 15 24 16 16 18 17 17 19 20 20 21 1 2 4 4 4 4 4 4 5 5 5 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 26 42 5 6 7 6 7 7 8 9 25 9 25 25 10 12 12 11 13 13 14 15 15 3 5 5 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 22 35 35 23 36 36 24 37 37 24 38 38 18 39 39 19 40 40 21 41 41 106.5971 109.5735 109.2062 106.9422 109.2392 108.9201 111.6104 110.7996 113.7212 109.6138 108.2085 109.9417 107.3794 107.7732 120.3698 120.3268 119.275 123.8249 117.5883 118.5485 118.9072 122.0869 119.0038 121.4988 112.5788 125.9187 120.4646 120.0336 119.4805 120.6609 121.0681 118.27 120.227 118.6433 121.1282 120.8385 118.5005 120.6601 120.6942 119.5371 119.7651 120.3009 120.0603 119.6388 120.1317 119.7808 120.0832 120.3409 119.5712 120.0879 120.4087 119.6191 119.9717 120.2565 119.7406 120.0028 120.0535 119.7943 120.1522 120.4015 119.6313 119.9672 119.4892 120.1946 120.315 119.3539 120.2987 120.3474 119.5446 120.2099 120.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 42 42 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 25 25 4 4 8 8 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 15 15 5 5 14 14 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 31 31 8 8 32 32 10 10 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 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 21 21 21 4 4 4 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 6 7 3 5 8 9 25 8 9 25 8 9 25 10 12 10 12 10 12 11 13 11 13 11 13 14 15 14 15 14 15 2 3 2 3 2 3 16 27 16 27 18 29 18 29 17 28 17 28 19 30 19 30 20 31 20 31 21 32 21 32 22 33 22 33 23 34 23 34 22 35 22 35 23 36 23 36 24 37 24 37 24 38 24 38 18 39 18 39 19 40 19 40 16 39 16 39 17 40 17 40 21 41 21 41 20 41 20 -54.8112 -172.5251 67.5089 -1.2587 178.0828 -60.7287 62.7807 -179.9382 55.7338 179.2431 -63.4757 178.3866 -58.1041 59.177 -165.6482 16.3052 76.4504 -101.5961 -46.6887 135.2647 -145.0391 37.25 -24.1736 158.1155 97.3973 -80.3136 -103.9289 75.5431 132.7404 -47.7876 15.752 -164.776 138.7671 -41.9262 -95.5287 83.778 21.2134 -159.4799 -177.531 4.158 0.536 -177.775 178.0096 -2.4293 -0.0582 179.5028 -178.0566 2.3182 -0.3662 -179.9914 178.0618 -2.2801 0.2266 179.8847 179.0214 -0.2783 -0.4672 -179.7668 -179.0774 0.9066 0.3942 -179.6219 -0.4876 -179.7371 177.8328 -1.4168 0.3216 -179.7276 179.957 -0.0921 -0.4706 179.7991 179.9794 0.2492 -0.0402 -179.9962 -179.6909 0.3531 0.2553 -179.674 179.5534 -0.376 -0.1113 179.8931 179.9047 -0.0909 -0.0422 -179.6491 179.205 -0.4019 -0.1281 179.9117 179.9213 -0.0389 0.5199 -179.8737 -179.7508 -0.1444 -0.0114 179.9488 179.9445 -0.0952 0.0344 179.86 179.9635 -0.211 -0.1057 -179.9312 179.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 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2.599081 2.542900 0.000000 3.040081 3.275646 3.247701 2.618842 1.534837 3.021712 3.978642 0.000000 2.973604 1.389986 1.259609 2.544284 1.520449 3.887805 3.015722 2.501865 0.000000 3.741048 5.318232 5.401916 2.566136 3.253918 1.417159 3.006563 3.836108 4.628099 0.000000 3.735107 3.506367 3.745576 2.618900 2.992661 3.496179 1.418022 4.504538 3.167901 3.489278 0.000000 2.713487 5.902983 5.155831 2.563594 3.489338 1.414831 3.737324 3.414772 4.788510 2.443569 4.850018 0.000000 2.822506 5.109463 4.128019 2.540198 3.877319 3.259906 1.419210 5.127673 4.160926 3.781604 2.438949 4.152586 0.000000 4.225798 4.100440 4.589249 3.566339 2.543125 3.436394 4.866166 1.417289 3.672690 3.842099 5.220763 3.733704 6.075682 0.000000 3.125933 3.937881 3.252730 3.357263 2.584194 3.878596 4.764754 1.417861 3.009257 4.955171 5.488851 3.877260 5.698965 2.442896 0.000000 4.859577 6.607639 6.729797 3.866988 4.500912 2.455937 4.366436 4.767593 5.947918 1.412112 4.832507 2.825038 4.956965 4.446066 5.825095 0.000000 4.860868 4.533064 4.765026 3.909088 4.392531 4.694971 2.461202 5.913379 4.366289 4.530798 1.414544 6.015680 2.817790 6.617472 6.856361 5.752300 0.000000 4.119213 7.089501 6.535055 3.863909 4.676040 2.451689 4.895082 4.440328 6.075510 2.819163 5.888470 1.412907 5.239852 4.359151 4.945618 2.442791 6.978668 0.000000 4.197739 5.861805 5.070898 3.854126 5.035052 4.518002 2.460564 6.398133 5.131780 4.755997 2.819962 5.464691 1.410124 7.307829 7.023037 5.853264 2.440143 6.436180 0.000000 5.186915 5.254500 5.616247 4.781863 3.851595 4.502703 6.180034 2.458608 4.842360 4.947754 6.619623 4.417042 7.311539 1.411823 2.825574 5.276778 8.021099 4.790651 8.597677 0.000000 4.336643 5.126401 4.587164 4.626699 3.876575 4.847583 6.099670 2.454910 4.358386 5.853476 6.832174 4.538065 7.001198 2.817828 1.412541 6.480858 8.218704 5.329208 8.356724 2.442902 0.000000 5.015847 7.398695 7.220917 4.379748 5.094993 2.840678 5.157084 5.027952 6.573078 2.449497 5.889072 2.452806 5.587358 4.682425 5.825403 1.414450 6.874946 1.413548 6.613844 5.206266 6.253756 0.000000 5.053934 5.625295 5.349918 4.398416 5.250220 5.119350 2.850752 6.736664 5.223415 5.080210 2.451723 6.280482 2.450012 7.547169 7.530905 6.213227 1.411621 7.222610 1.415260 8.916321 8.902240 7.202272 0.000000 5.236521 5.692252 5.619688 5.221425 4.377612 5.115593 6.710263 2.843290 5.123820 5.855920 7.322204 4.782510 7.719204 2.447638 2.452468 6.246496 8.735951 5.261317 9.067960 1.413704 1.413626 5.978316 9.526326 0.000000 3.431052 2.439593 3.299035 2.201456 1.101751 2.790916 2.813069 2.140042 2.132674 2.984535 2.747298 3.933284 4.213552 2.575145 3.440255 4.196825 4.112979 4.919265 5.206171 3.981195 4.586500 5.031958 5.172855 4.807174 0.000000 0.999896 3.879059 1.982340 1.998103 2.589337 3.276401 2.666796 3.238875 2.509240 4.514099 3.764185 3.687364 3.042832 4.579915 3.152435 5.725773 4.821003 5.098397 4.279874 5.551304 4.445854 5.971776 5.039297 5.500512 3.591779 0.000000 4.143902 4.927271 5.327543 2.771497 3.264486 2.182866 2.739573 4.159331 4.458539 1.096156 2.777759 3.439085 3.654996 4.204897 5.399030 2.172358 3.713648 3.914858 4.405683 5.450807 6.416371 3.438628 4.436678 6.444213 2.724056 4.748946 0.000000 4.130206 2.843085 3.732581 2.867635 2.655487 3.681879 2.194110 4.102343 2.850786 3.546644 1.095468 5.066372 3.443573 4.655665 5.224757 4.859786 2.160749 6.058108 3.915034 6.065354 6.511248 5.979705 3.430685 6.872434 2.090045 4.131228 2.749615 0.000000 2.295951 5.961024 4.843783 2.741539 3.636666 2.162860 4.016947 3.405905 4.716287 3.426964 5.262416 1.092718 4.306342 3.992431 3.457633 3.917637 6.438326 2.187830 5.679514 4.536692 4.072811 3.448990 6.620365 4.575237 4.337248 3.215542 4.333108 5.528899 0.000000 2.469657 5.694344 4.361086 2.691144 4.190489 3.227789 2.166567 5.203168 4.561479 4.014900 3.425201 3.755620 1.094369 6.195048 5.564808 5.050352 3.912099 4.840272 2.181738 7.303395 6.776672 5.405745 3.445521 7.561634 4.718418 2.834706 4.175538 4.344807 3.722484 0.000000 4.665937 4.179764 5.039205 3.691261 2.727707 3.395185 4.765523 2.177810 3.958442 3.382088 4.899741 3.950067 6.040610 1.096383 3.436680 3.919594 6.233836 4.424792 7.162437 2.175360 3.914192 4.412467 7.251930 3.439431 2.309354 5.073718 3.580284 4.234218 4.465484 6.302070 0.000000 2.733948 3.893843 2.605985 3.337187 2.803605 4.168641 4.592210 2.182002 2.796147 5.381740 5.406031 4.200115 5.361750 3.437875 1.093999 6.377538 6.687689 5.421080 6.649709 3.919538 2.172677 6.398910 7.233743 3.439853 3.825628 2.487059 5.773005 5.292944 3.597228 5.165836 4.345453 0.000000 5.846674 7.165980 7.536832 4.740318 5.261021 3.446253 5.027703 5.598227 6.669017 2.175504 5.245420 3.921036 5.623704 5.134920 6.751710 1.096038 6.007063 3.438158 6.336399 5.953664 7.393098 2.180862 6.515703 7.046794 4.767664 6.669577 2.496057 5.202464 5.013591 5.843503 4.427739 7.342521 0.000000 5.827795 4.753654 5.397711 4.791373 5.016909 5.542907 3.449136 6.521946 4.895360 5.214940 2.175383 6.913117 3.913744 7.116517 7.539702 6.375316 1.095984 7.822881 3.436372 8.527978 8.883557 7.598839 2.178320 9.325934 4.561598 5.737871 4.267351 2.474288 7.388714 5.008022 6.630873 7.425340 6.485782 0.000000 4.729806 7.941547 7.225331 4.736681 5.524527 3.441474 5.832454 5.093121 6.869578 3.915139 6.905160 2.174436 6.067241 4.994922 5.356373 3.437536 7.994227 1.095992 7.277960 5.163560 5.513430 2.178813 8.164102 5.422866 5.867352 5.693507 5.010777 7.095711 2.519530 5.523225 5.201005 5.814362 4.346490 8.869828 0.000000 4.825793 6.871647 5.875580 4.713138 5.998244 5.275701 3.449450 7.293460 6.077699 5.561008 3.915852 6.045150 2.173177 8.233736 7.810639 6.537056 3.435151 6.946362 1.095909 9.477739 9.112543 7.174738 2.180621 9.876506 6.242441 4.917173 5.312012 5.010941 6.183968 2.511871 8.132940 7.367072 7.021423 4.345385 7.694892 0.000000 6.148994 6.046480 6.628598 5.622426 4.717693 5.152623 6.959079 3.447830 5.769855 5.355691 7.303856 5.050392 8.112748 2.175045 3.921177 5.451030 8.675067 5.159794 9.362817 1.095621 3.438252 5.357223 9.619211 2.180583 4.653538 6.571053 5.843807 6.685129 5.310208 8.139204 2.500525 5.015152 5.977651 9.114515 5.490387 10.256845 0.000000 4.840836 5.848808 5.027671 5.389362 4.756055 5.684974 6.834731 3.444618 5.038585 6.791457 7.646814 5.240666 7.613408 3.913663 2.174118 7.411973 9.000885 6.029164 8.969577 3.437227 1.095845 7.077495 9.599058 2.178713 5.559015 4.852359 7.387402 7.396049 4.595694 7.287104 5.010030 2.495363 8.363690 9.702524 6.067910 9.653519 4.346236 0.000000 6.076515 8.426878 8.304311 5.475720 6.147246 3.936693 6.218854 5.986203 7.639644 3.443256 6.903679 3.446540 6.593204 5.491358 6.748851 2.182039 7.829963 2.182514 7.553066 5.836963 7.032619 1.096016 8.129071 6.615263 6.033831 7.042199 4.343329 6.974330 4.358073 6.386078 5.182821 7.372892 2.515085 8.513571 2.514296 8.056024 5.819060 7.827684 0.000000 6.111957 6.507922 6.297869 5.493972 6.315547 6.174456 3.946509 7.814402 6.212472 6.048503 3.445630 7.318894 3.443920 8.606779 8.608643 7.102651 2.180390 8.206058 2.184190 9.985168 9.986577 8.119302 1.095758 10.613624 6.190774 6.061584 5.356754 4.332034 7.668199 4.353839 8.270546 8.285758 7.306962 2.513889 9.139459 2.516888 10.668035 10.673484 8.997416 0.000000 6.224250 6.713365 6.633161 6.280453 5.473393 6.087301 7.784445 3.939117 6.186567 6.794019 8.412849 5.613561 8.759750 3.441652 3.445547 7.044220 9.827070 5.922174 10.122153 2.181373 2.181682 6.640447 10.609117 1.095827 5.879542 6.495035 7.428868 7.954004 5.370840 8.549610 4.345383 4.343939 7.813044 10.412436 5.921519 10.906583 2.515420 2.512978 7.151406 11.698175 0.000000 4.867796 0.996707 2.385940 4.410210 3.288412 5.726498 4.476465 4.075984 1.963098 6.236646 4.081107 6.716467 5.570157 4.979987 4.498224 7.555015 4.914246 7.958298 6.207206 6.045252 5.652805 8.330732 5.928558 6.338947 3.419558 4.241476 5.826870 3.534826 6.674600 6.152446 5.135106 4.272671 8.122895 5.068130 8.780016 7.163908 6.865093 6.243009 9.372849 6.728375 7.319772 0.000000 0.3415245 0.2173676 0.1606653 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= 265 266 267 267 267 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14614 LenP2D= 46715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 267 268 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.91924455231 -1034.96954010314 -0.050295550833 -1035.20197553274 -0.232435429600 -1034.25756259528 0.944412937469 -1035.24115374557 -0.983591150291 -1035.33475355473 -0.093599809165 -1035.33563928451 -0.000885729775 -1035.33580445873 -0.000165174222 -1035.33583562609 -0.000031167358 -1035.33584052862 -0.000004902528 -1035.33563814785 0.000202380767 -1035.33563848359 -0.000000335746 -1035.33563851049 -0.000000026894 -1035.33563884684 -0.000000336353 -1035.33563886748 -0.000000020643 -1035.33563886898 -0.000000001501 -1035.33563886914 -0.000000000158 -1035.33563886923 -0.000000000083 -1035.33563886919 0.000000000039 -1035.33563887 19 1.031298314109e+03 -6.481905797524e+03 2.381127728606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98104890e-01 -7.25816185e-01 -3.98815156e-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 8 8 8 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 -0.007813280 0.010051043 0.018809710 0.007300500 0.001027025 -0.029991342 -0.012602245 0.037698740 0.060265598 0.004465633 -0.002131800 -0.000423790 0.000923835 -0.007366478 -0.013930996 0.001962563 0.005379008 -0.000672684 -0.007791480 0.001024849 -0.001386937 0.007515368 -0.000979854 -0.004240153 0.011815815 -0.028417825 -0.045529602 0.004816151 0.001101929 -0.006485077 -0.003738160 -0.000088695 -0.009767774 -0.006729043 0.004222391 0.008492966 -0.002655217 -0.001372821 0.003236811 0.000897346 -0.000858759 -0.003442404 0.005598075 0.009141786 0.010560691 0.004270392 -0.004437577 -0.007414247 0.003114507 0.002777415 -0.008384879 -0.005736225 -0.004062043 0.005140226 0.005419155 -0.002380642 0.008959097 -0.006384405 -0.005109960 -0.007154627 -0.002918478 0.002683592 0.007582053 -0.002460953 -0.010722400 -0.001004516 0.010461763 0.001890094 -0.001938041 -0.010310701 -0.001961575 0.002057504 -0.003450602 0.006812961 0.015426661 0.001071019 -0.002234948 0.001510147 0.002804246 0.001592751 -0.001170123 0.000959380 -0.000368026 0.000323267 0.000819685 0.000010440 -0.000132504 0.002917706 -0.002169934 0.004020720 0.003060521 -0.001294534 -0.004486542 -0.002930418 -0.000898437 -0.002837138 0.002412095 -0.002811025 -0.003418618 0.001551018 0.001369690 -0.003940658 -0.003397875 -0.002032214 0.002661638 0.002883175 -0.000819347 0.003353348 -0.003176422 -0.002443609 -0.003305429 -0.001886737 0.001590008 0.004155978 -0.000919924 -0.005043063 -0.000592611 0.004718107 0.000776308 -0.000500639 -0.005428072 -0.000883104 0.000867422 -0.001427819 0.001738643 0.004727495 0.060265598 0.009871235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.36355912260 -1035.36359488067 -0.000035758067 -1035.36359049980 0.000004380864 -1035.36359556078 -0.000005060980 -1035.36359568920 -0.000000128414 -1035.36359571241 -0.000000023217 -1035.36359571449 -0.000000002077 -1035.36359571462 -0.000000000131 -1035.36359571463 -0.000000000007 -1035.36359571 9 1.030118802991e+03 -6.433885017074e+03 2.357707620951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.828692 -18.786253 -18.754277 -10.055830 -9.980719 -9.938963 -9.923625 -9.917631 -9.911240 -9.909268 -9.908949 -9.907974 -9.906923 -9.906834 -9.906813 -9.906400 -9.905944 -9.904201 -9.902400 -9.901959 -9.901403 -9.901107 -9.899657 -9.893969 -1.036371 -0.956160 -0.930490 -0.787775 -0.779080 -0.770135 -0.738875 -0.698611 -0.676565 -0.674878 -0.672441 -0.667636 -0.657346 -0.608665 -0.571707 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0.359687 0.361926 0.365056 0.367511 0.369668 0.374148 0.378474 0.384115 0.384774 0.391327 0.399816 0.400751 0.406072 0.414904 0.418778 0.421822 0.423449 0.426333 0.430753 0.441563 0.446852 0.450723 0.455374 0.463400 0.467898 0.481692 0.483673 0.494147 0.499809 0.505602 0.508496 0.520278 0.524380 0.548069 0.557891 0.571444 0.586914 0.591432 0.598982 0.601098 0.613142 0.617689 0.622356 0.625612 0.628635 0.637715 0.644716 0.647488 0.658778 0.667650 0.678036 0.707323 0.711726 0.718533 0.723768 0.733915 0.739896 0.758247 0.776922 0.784436 0.811420 0.824747 0.838244 0.845435 0.875373 0.899431 0.907763 0.911721 0.921641 0.929264 0.931544 0.941012 0.944548 0.961710 0.974063 0.989592 1.000642 1.021217 1.027631 1.038337 1.052258 1.061196 1.087030 1.088750 1.091751 1.114347 1.134580 1.140967 1.159838 1.175610 1.188754 1.208363 1.217243 1.257925 1.273540 1.281583 1.314717 1.334354 1.347647 1.387116 1.443053 1.461510 1.510538 1.521724 1.535230 1.654108 1.762800 1.818884 22.269246 22.361722 22.392640 22.461583 22.551729 22.555566 22.559550 22.562833 22.569634 22.594729 22.638409 22.656863 22.676412 22.690170 22.694753 22.701686 22.714439 22.720446 22.778501 22.787603 22.799115 41.453111 41.544211 41.590216 29.115557 29.116732 29.116748 15.956471 15.959411 15.954304 15.954584 15.953909 15.953562 15.954914 15.954617 15.956028 15.955239 15.955757 15.954831 15.956002 15.955716 15.954220 15.955630 15.954219 15.956051 15.954219 15.955774 15.954188 2.506229 2.784075 2.520532 1.533277 1.494309 1.498478 1.556790 1.605897 1.601279 1.607465 1.626911 1.619199 1.689737 1.745418 1.751139 1.419788 1.436506 1.482176 1.503181 1.542702 1.510172 1.100241 1.461739 1.139989 1.232141 1.555533 2.016886 1.474005 1.416879 1.402466 1.435430 1.411576 1.362909 1.494638 1.477207 1.271062 1.317896 1.381954 1.235257 1.442359 2.034293 1.190498 1.025481 1.046940 1.326450 1.535302 1.436215 1.463952 1.550446 1.414156 2.240613 1.916137 2.311358 1.587848 1.157060 1.190066 1.306155 1.246605 1.510385 1.495335 2.181479 1.463679 1.419588 1.394185 1.431645 1.553642 1.461857 1.557621 1.680593 1.322594 1.701754 1.622867 1.629672 1.394756 1.296770 1.583907 1.795175 1.198187 1.167017 1.259254 1.234637 1.190594 1.427417 1.317093 1.489787 1.379087 1.516029 1.514440 1.320859 1.740017 1.395834 1.704978 1.354443 1.602950 1.190935 1.297399 1.150201 1.132671 1.417907 1.249453 1.400069 1.449682 1.350482 1.589246 1.352720 1.476020 1.508621 1.448183 1.767976 1.507434 1.686329 1.519730 1.592287 1.935060 1.468633 1.465304 1.702630 1.642308 1.800849 1.688630 1.544193 1.843572 1.720815 1.628854 2.047953 1.627241 1.664372 1.672946 1.640328 1.738014 1.670209 1.679472 1.797535 1.773633 1.995186 1.781159 1.877855 2.055948 1.884364 2.155929 2.099876 2.157642 2.214271 2.144112 1.985156 2.069652 2.017798 1.932123 2.148417 2.029900 2.305365 1.997362 2.107842 1.961231 1.960021 2.093772 2.049560 2.301638 2.351453 2.238339 2.834124 2.154973 2.252327 2.811933 2.706947 2.845599 2.390227 2.269223 1.964170 2.135230 2.043380 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13232 0.85943 0.93911 0.93906 1.33203 1.08673 1.02800 0.51480 0.29681 0.33113 1.13237 0.85933 0.95612 0.88856 1.25642 1.03860 1.15012 0.49709 0.24535 0.37344 1.13252 0.85917 0.97144 0.86670 1.03942 1.24364 1.09795 0.37797 0.39520 0.27485 1.17449 0.81366 0.72958 0.65959 0.87765 0.89214 0.73078 0.03403 0.09643 -0.00539 1.17426 0.81384 0.71920 0.69970 0.88160 0.83339 0.93715 0.08211 0.07806 0.22123 1.17439 0.81379 0.75241 0.43403 0.82129 0.87205 0.89355 0.09281 -0.14080 -0.11174 1.17440 0.81382 0.74952 0.45090 0.88899 0.78783 0.90561 -0.14762 0.13739 -0.15563 1.17439 0.81382 0.75168 0.41682 0.86481 0.82675 0.88970 -0.13224 0.07247 -0.20197 1.17470 0.81376 0.80893 0.27396 0.70737 0.90718 0.79706 0.17315 0.12240 0.04859 1.17436 0.81398 0.75002 0.55592 0.82296 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1.17442 0.81415 0.75543 0.54005 0.93708 0.77219 0.89298 0.13675 0.21343 0.00411 1.17442 0.81416 0.75544 0.53920 0.92902 0.80300 0.86914 0.14524 0.16768 0.04578 0.51291 0.22876 0.46883 0.16374 0.51721 0.23437 0.51902 0.23211 0.51085 0.20683 0.51188 0.21147 0.51632 0.25231 0.51457 0.23902 0.51643 0.26064 0.51645 0.25696 0.51629 0.26006 0.51591 0.25763 0.51603 0.25810 0.51599 0.25880 0.51618 0.25833 0.51584 0.25501 0.51588 0.25634 0.47066 0.14580 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 O O O 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 -0.459427 -0.397391 -0.258852 -0.002944 -0.440538 0.398242 0.394787 0.523770 0.172904 -0.394923 -0.401771 -0.378822 -0.378768 -0.428535 -0.374890 -0.242011 -0.263833 -0.222428 -0.225740 -0.226044 -0.243293 -0.242232 -0.240597 -0.243099 0.258327 0.367428 0.248418 0.248862 0.282314 0.276647 0.231368 0.246411 0.222927 0.226597 0.223645 0.226457 0.225867 0.225211 0.225488 0.229147 0.227785 0.383538 0.00000 -4.04296956e-02 2.28750213e-01 -8.21749483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1028 0.5814 -2.0887 2.1705 -126.3559 -131.1597 -134.2197 4.7151 -4.6110 -1.7835 4.2226 -0.5813 -3.6412 4.7151 -4.6110 -1.7835 8.2371 25.4588 -4.3583 -15.1834 5.9309 11.6885 4.9964 0.5487 -28.8699 -15.8539 -4845.0884 -2694.7875 -993.9467 -46.8483 37.5195 -74.7268 -52.2167 47.5393 64.5841 -1518.3898 -1003.0607 -652.4583 20.9230 -36.7968 -31.7089 0 -1035.3635957 8.026E-9 2.583E-5 3.139372,-0.4322017,-2.7071703,3.505566,-3.42814,-1.3259606 C01 [X(C21H18O3)] -0.0404297 0.2287502 -0.8217495 @ -0.000031500 0.000100951 0.000048686 0.000013599 -0.000051803 0.000000728 -0.000040879 -0.000081213 -0.000071899 0.000054645 -0.000029222 -0.000144010 0.000025459 -0.000000613 0.000044987 0.000050853 -0.000008556 -0.000012033 -0.000009866 -0.000007100 0.000027559 -0.000019767 -0.000011878 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0.000000689 0.000006108 -0.000002049 0.000001826 0.000001883 0.000005189 0.000000104 0.000001534 -0.000002465 -0.000003883 -0.000003596 -0.000002777 0.000005730 0.000015652 -0.000005132 -0.000002636 0.000007809 0.000002565 -0.000002279 0.000002291 -0.000002778 0.000028194 -0.000000700 300.2228999999998 AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,8,6,7,5,9,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:42OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227814 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,8,6,7,5,9,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:42OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29282.inp" -scrdir="/scratch/" chk=000227814-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 000227814 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000302 0.000070 0.088172 0.025673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.6949673670 276 648 276 84 84 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 42 42 42 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 0 300.2228999999998 AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,8,6,7,5,9,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:42OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332824 0.000000 2.802198 2.312626 0.000000 1.467728 3.673515 2.969851 0.000000 2.495617 2.422132 2.478991 1.592498 0.000000 2.416963 4.876078 4.442825 1.539632 2.548832 0.000000 2.460604 3.875124 3.335884 1.549649 2.599081 2.542901 0.000000 3.040081 3.275646 3.247701 2.618842 1.534837 3.021712 3.978642 0.000000 2.973604 1.389987 1.259609 2.544284 1.520448 3.887805 3.015721 2.501865 0.000000 3.741048 5.318233 5.401916 2.566136 3.253918 1.417159 3.006563 3.836108 4.628099 0.000000 3.735107 3.506367 3.745576 2.618900 2.992661 3.496180 1.418022 4.504538 3.167901 3.489278 0.000000 2.713487 5.902983 5.155830 2.563594 3.489338 1.414831 3.737324 3.414772 4.788510 2.443569 4.850018 0.000000 2.822506 5.109464 4.128019 2.540198 3.877319 3.259906 1.419210 5.127673 4.160926 3.781604 2.438950 4.152585 0.000000 4.225797 4.100440 4.589249 3.566339 2.543125 3.436393 4.866165 1.417288 3.672690 3.842099 5.220763 3.733704 6.075681 0.000000 3.125933 3.937881 3.252730 3.357263 2.584194 3.878596 4.764754 1.417861 3.009256 4.955171 5.488850 3.877259 5.698964 2.442895 0.000000 4.859577 6.607639 6.729796 3.866988 4.500912 2.455936 4.366437 4.767593 5.947918 1.412111 4.832507 2.825038 4.956965 4.446065 5.825095 0.000000 4.860868 4.533064 4.765025 3.909089 4.392530 4.694971 2.461202 5.913378 4.366289 4.530798 1.414544 6.015680 2.817790 6.617472 6.856361 5.752300 0.000000 4.119214 7.089501 6.535055 3.863909 4.676040 2.451689 4.895082 4.440329 6.075510 2.819162 5.888471 1.412907 5.239852 4.359151 4.945617 2.442791 6.978667 0.000000 4.197739 5.861805 5.070897 3.854126 5.035052 4.518002 2.460564 6.398133 5.131781 4.755997 2.819962 5.464691 1.410124 7.307829 7.023036 5.853264 2.440143 6.436180 0.000000 5.186916 5.254501 5.616247 4.781864 3.851596 4.502704 6.180035 2.458608 4.842360 4.947754 6.619623 4.417043 7.311539 1.411824 2.825574 5.276778 8.021099 4.790651 8.597677 0.000000 4.336643 5.126401 4.587164 4.626699 3.876575 4.847583 6.099670 2.454910 4.358385 5.853476 6.832174 4.538065 7.001198 2.817828 1.412542 6.480858 8.218704 5.329208 8.356724 2.442901 0.000000 5.015847 7.398695 7.220917 4.379749 5.094994 2.840678 5.157085 5.027952 6.573078 2.449497 5.889073 2.452806 5.587358 4.682425 5.825403 1.414451 6.874946 1.413548 6.613845 5.206267 6.253756 0.000000 5.053934 5.625296 5.349918 4.398417 5.250221 5.119351 2.850752 6.736664 5.223415 5.080211 2.451724 6.280481 2.450013 7.547169 7.530905 6.213227 1.411621 7.222611 1.415261 8.916322 8.902240 7.202272 0.000000 5.236521 5.692252 5.619689 5.221425 4.377612 5.115594 6.710264 2.843290 5.123819 5.855920 7.322204 4.782511 7.719204 2.447638 2.452469 6.246497 8.735951 5.261317 9.067961 1.413703 1.413626 5.978317 9.526327 0.000000 3.431052 2.439593 3.299035 2.201456 1.101752 2.790916 2.813069 2.140042 2.132674 2.984536 2.747298 3.933284 4.213552 2.575145 3.440255 4.196824 4.112979 4.919265 5.206171 3.981195 4.586500 5.031958 5.172855 4.807175 0.000000 0.999896 3.879060 1.982340 1.998103 2.589337 3.276401 2.666797 3.238875 2.509240 4.514099 3.764186 3.687364 3.042832 4.579915 3.152435 5.725773 4.821003 5.098397 4.279874 5.551304 4.445854 5.971777 5.039298 5.500512 3.591779 0.000000 4.143902 4.927271 5.327542 2.771497 3.264487 2.182866 2.739573 4.159331 4.458539 1.096157 2.777759 3.439085 3.654995 4.204897 5.399030 2.172358 3.713648 3.914859 4.405682 5.450808 6.416371 3.438629 4.436677 6.444214 2.724056 4.748946 0.000000 4.130207 2.843086 3.732581 2.867636 2.655487 3.681880 2.194109 4.102343 2.850786 3.546645 1.095467 5.066373 3.443573 4.655665 5.224757 4.859786 2.160749 6.058109 3.915034 6.065354 6.511248 5.979705 3.430685 6.872434 2.090046 4.131228 2.749615 0.000000 2.295951 5.961024 4.843782 2.741538 3.636666 2.162860 4.016948 3.405905 4.716287 3.426964 5.262417 1.092719 4.306342 3.992431 3.457633 3.917638 6.438326 2.187831 5.679514 4.536693 4.072810 3.448991 6.620365 4.575237 4.337248 3.215542 4.333109 5.528899 0.000000 2.469656 5.694345 4.361086 2.691143 4.190489 3.227789 2.166567 5.203168 4.561479 4.014900 3.425201 3.755619 1.094369 6.195047 5.564808 5.050351 3.912099 4.840272 2.181738 7.303395 6.776672 5.405745 3.445521 7.561634 4.718418 2.834706 4.175538 4.344807 3.722483 0.000000 4.665936 4.179764 5.039205 3.691261 2.727707 3.395185 4.765522 2.177810 3.958441 3.382088 4.899741 3.950066 6.040610 1.096382 3.436680 3.919594 6.233836 4.424791 7.162437 2.175361 3.914192 4.412467 7.251930 3.439431 2.309354 5.073718 3.580284 4.234219 4.465484 6.302070 0.000000 2.733948 3.893844 2.605986 3.337187 2.803605 4.168642 4.592210 2.182001 2.796147 5.381740 5.406031 4.200115 5.361750 3.437875 1.093999 6.377538 6.687689 5.421080 6.649710 3.919538 2.172676 6.398910 7.233744 3.439852 3.825628 2.487059 5.773005 5.292945 3.597228 5.165836 4.345453 0.000000 5.846674 7.165979 7.536831 4.740317 5.261021 3.446252 5.027702 5.598227 6.669016 2.175504 5.245420 3.921036 5.623703 5.134919 6.751710 1.096037 6.007062 3.438157 6.336399 5.953664 7.393098 2.180862 6.515703 7.046794 4.767663 6.669577 2.496056 5.202464 5.013591 5.843502 4.427738 7.342521 0.000000 5.827794 4.753654 5.397710 4.791373 5.016909 5.542907 3.449136 6.521946 4.895360 5.214940 2.175382 6.913117 3.913745 7.116516 7.539701 6.375316 1.095984 7.822881 3.436372 8.527978 8.883557 7.598839 2.178321 9.325934 4.561598 5.737871 4.267350 2.474287 7.388714 5.008022 6.630873 7.425340 6.485781 0.000000 4.729807 7.941547 7.225331 4.736681 5.524527 3.441473 5.832454 5.093122 6.869578 3.915139 6.905160 2.174436 6.067240 4.994922 5.356373 3.437537 7.994227 1.095992 7.277960 5.163561 5.513430 2.178813 8.164102 5.422867 5.867352 5.693507 5.010777 7.095712 2.519530 5.523224 5.201005 5.814362 4.346490 8.869828 0.000000 4.825793 6.871647 5.875580 4.713138 5.998244 5.275701 3.449450 7.293460 6.077699 5.561009 3.915852 6.045150 2.173178 8.233736 7.810639 6.537057 3.435152 6.946362 1.095909 9.477740 9.112543 7.174739 2.180621 9.876507 6.242441 4.917174 5.312012 5.010941 6.183968 2.511871 8.132941 7.367073 7.021423 4.345386 7.694892 0.000000 6.148994 6.046480 6.628598 5.622426 4.717693 5.152623 6.959079 3.447830 5.769854 5.355690 7.303856 5.050392 8.112748 2.175045 3.921177 5.451030 8.675067 5.159794 9.362817 1.095620 3.438251 5.357222 9.619211 2.180583 4.653538 6.571053 5.843807 6.685130 5.310208 8.139203 2.500525 5.015151 5.977651 9.114514 5.490387 10.256845 0.000000 4.840837 5.848809 5.027672 5.389362 4.756056 5.684975 6.834732 3.444618 5.038585 6.791457 7.646815 5.240666 7.613408 3.913664 2.174119 7.411972 9.000885 6.029165 8.969577 3.437227 1.095845 7.077495 9.599059 2.178713 5.559016 4.852358 7.387402 7.396050 4.595693 7.287104 5.010030 2.495363 8.363690 9.702525 6.067909 9.653519 4.346236 0.000000 6.076515 8.426878 8.304310 5.475720 6.147246 3.936692 6.218854 5.986202 7.639644 3.443256 6.903679 3.446540 6.593203 5.491358 6.748851 2.182039 7.829963 2.182514 7.553066 5.836963 7.032618 1.096016 8.129071 6.615263 6.033831 7.042199 4.343329 6.974331 4.358074 6.386078 5.182821 7.372892 2.515086 8.513572 2.514295 8.056025 5.819060 7.827683 0.000000 6.111957 6.507922 6.297869 5.493972 6.315547 6.174456 3.946509 7.814402 6.212473 6.048503 3.445630 7.318894 3.443921 8.606779 8.608643 7.102651 2.180390 8.206058 2.184191 9.985168 9.986577 8.119303 1.095757 10.613624 6.190774 6.061584 5.356754 4.332033 7.668200 4.353840 8.270546 8.285758 7.306961 2.513889 9.139459 2.516888 10.668034 10.673484 8.997416 0.000000 6.224250 6.713365 6.633161 6.280453 5.473392 6.087301 7.784445 3.939117 6.186566 6.794019 8.412849 5.613561 8.759750 3.441652 3.445547 7.044219 9.827069 5.922174 10.122152 2.181372 2.181682 6.640446 10.609117 1.095827 5.879542 6.495034 7.428868 7.954004 5.370839 8.549609 4.345382 4.343939 7.813044 10.412436 5.921519 10.906583 2.515420 2.512978 7.151405 11.698175 0.000000 4.867796 0.996708 2.385940 4.410211 3.288412 5.726498 4.476465 4.075984 1.963099 6.236646 4.081107 6.716467 5.570157 4.979987 4.498224 7.555015 4.914246 7.958298 6.207206 6.045253 5.652806 8.330733 5.928559 6.338948 3.419559 4.241476 5.826871 3.534826 6.674600 6.152445 5.135107 4.272671 8.122895 5.068129 8.780017 7.163908 6.865093 6.243009 9.372849 6.728374 7.319772 0.000000 C21H18O3 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 0 300.2228999999998 AuxInfo=1/0/N:24,22,23,20,21,16,18,17,19,14,15,10,12,11,13,8,6,7,5,9,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:42OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s2s3s5;s6;s7;s6;s7;s8;s8;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s20s21;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415245 0.2173676 0.1606653 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= 16290 NPrTT= 83994 LenC2= 14614 LenP2D= 46715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.96696790703 -1034.98493701974 -0.017969112713 -1035.22111577354 -0.236178753799 -1034.31724201501 0.903873758526 -1035.27840523203 -0.961163217016 -1035.36117634331 -0.082771111286 -1035.36310212082 -0.001925777510 -1035.36327516168 -0.000173040852 -1035.36332639336 -0.000051231687 -1035.36333699650 -0.000010603131 -1035.36355909346 -0.000222096965 -1035.36355937573 -0.000000282267 -1035.36355962404 -0.000000248315 -1035.36356001493 -0.000000390888 -1035.36356006741 -0.000000052481 -1035.36356006892 -0.000000001507 -1035.36356006913 -0.000000000217 -1035.36356006922 -0.000000000085 -1035.36356006926 -0.000000000040 -1035.36356007 19 1.030119056759e+03 -6.433885568478e+03 2.357707984283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271919. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.71D+02 8.68D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.15D+02 2.44D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.67D-01 5.97D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.58D-04 8.52D-04. 100 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 5.85D-08 1.57D-05. 12 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.03D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.23D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.374 21.549 199.249 14.508 -7.723 195.033 468.798 52.941 339.792 44.964 -29.213 462.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5714.900S Sun Jan 7 12:11:24 2018 -18.82869 -18.78625 -18.75425 -10.05583 -9.98070 -9.93896 -9.92363 -9.91760 -9.91124 -9.90925 -9.90893 -9.90796 -9.90693 -9.90682 -9.90681 -9.90641 -9.90595 -9.90420 -9.90241 -9.90193 -9.90141 -9.90111 -9.89967 -9.89399 -1.03637 -0.95616 -0.93048 -0.78777 -0.77908 -0.77014 -0.73887 -0.69861 -0.67655 -0.67488 -0.67244 -0.66764 -0.65735 -0.60866 -0.57170 -0.55227 -0.54898 -0.54453 -0.53565 -0.52874 -0.50853 -0.47818 -0.46970 -0.46009 -0.45054 -0.43758 -0.43183 -0.42109 -0.41402 -0.40417 -0.40132 -0.39406 -0.39125 -0.38419 -0.37979 -0.37415 -0.37257 -0.37119 -0.36614 -0.35619 -0.34950 -0.32542 -0.32502 -0.31583 -0.31247 -0.30817 -0.30526 -0.30183 -0.29928 -0.29480 -0.29167 -0.27725 -0.25060 -0.23959 -0.22844 -0.22666 -0.22318 -0.21899 -0.21480 -0.21130 -0.07462 -0.04505 -0.03996 -0.03904 -0.03389 -0.03373 -0.02720 0.02601 0.06298 0.08363 0.08710 0.09345 0.09827 0.10075 0.10609 0.11275 0.11646 0.12950 0.12986 0.13376 0.13809 0.13920 0.14331 0.14699 0.14889 0.16071 0.16881 0.17181 0.17255 0.18043 0.18618 0.19449 0.19869 0.20502 0.21362 0.21973 0.22309 0.22825 0.23840 0.24650 0.25171 0.25660 0.25890 0.26219 0.26999 0.27408 0.28002 0.28166 0.28502 0.28994 0.30133 0.30733 0.31545 0.32099 0.32887 0.34100 0.34387 0.34727 0.35066 0.35277 0.35970 0.36192 0.36507 0.36751 0.36966 0.37416 0.37849 0.38419 0.38480 0.39133 0.39984 0.40081 0.40609 0.41494 0.41882 0.42181 0.42346 0.42634 0.43075 0.44155 0.44686 0.45073 0.45540 0.46342 0.46790 0.48169 0.48366 0.49415 0.49982 0.50561 0.50851 0.52027 0.52442 0.54811 0.55792 0.57145 0.58688 0.59142 0.59899 0.60111 0.61314 0.61768 0.62236 0.62559 0.62863 0.63769 0.64469 0.64752 0.65877 0.66766 0.67805 0.70732 0.71173 0.71854 0.72376 0.73390 0.73987 0.75825 0.77690 0.78444 0.81140 0.82477 0.83825 0.84547 0.87539 0.89946 0.90777 0.91172 0.92163 0.92926 0.93154 0.94101 0.94457 0.96171 0.97406 0.98959 1.00065 1.02123 1.02763 1.03837 1.05228 1.06117 1.08703 1.08876 1.09175 1.11437 1.13458 1.14097 1.15984 1.17562 1.18879 1.20837 1.21724 1.25795 1.27354 1.28161 1.31473 1.33436 1.34765 1.38713 1.44305 1.46152 1.51053 1.52175 1.53523 1.65411 1.76280 1.81891 22.26925 22.36172 22.39265 22.46158 22.55173 22.55558 22.55955 22.56283 22.56962 22.59473 22.63841 22.65687 22.67642 22.69018 22.69475 22.70168 22.71444 22.72046 22.77851 22.78760 22.79912 41.45311 41.54421 41.59024 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 O O O 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 -0.459533 -0.397340 -0.258866 -0.002490 -0.441221 0.398426 0.395053 0.524129 0.172958 -0.394979 -0.401975 -0.379173 -0.378903 -0.428541 -0.374739 -0.241995 -0.263805 -0.222443 -0.225794 -0.226055 -0.243372 -0.242278 -0.240587 -0.243085 0.258477 0.367412 0.248399 0.248964 0.282481 0.276645 0.231384 0.246176 0.222921 0.226581 0.223660 0.226467 0.225884 0.225205 0.225510 0.229124 0.227778 0.383541 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.092121 -0.013799 -0.258866 -0.002490 -0.182745 0.398426 0.395053 0.524129 0.172958 -0.146580 -0.153011 -0.096692 -0.102258 -0.197158 -0.128563 -0.019074 -0.037224 0.001217 0.000673 -0.000171 -0.018166 -0.016768 -0.011463 -0.015307 0.00000 -1.66102485e-02 -2.61406773e-01 -8.12419110e-01 2.75374427e+02 2.15488974e+01 1.99249236e+02 1.45079978e+01 -7.72298459e+00 1.95033494e+02 -7.8566 -0.0005 0.0005 0.0006 4.7255 9.2699 32.0717 39.6611 44.5957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0077 39.5763 44.5787 47.9159 55.3020 65.0490 71.9318 92.6049 120.8099 171.4972 188.5660 224.3617 232.7002 248.4255 275.7393 284.9161 308.2901 337.0081 357.7610 401.2258 402.9074 404.6283 445.9876 475.2549 495.0595 528.0987 539.7551 581.2339 601.6707 615.1606 616.4670 616.8082 628.3700 640.8841 669.7947 700.8438 702.3689 706.7815 709.6761 741.5345 760.7538 767.7420 809.8634 834.5284 847.1335 855.3591 857.8262 868.1067 914.4465 922.7368 923.6225 955.6568 961.0878 972.5160 979.6248 981.0740 989.2173 990.9478 991.3212 994.3484 998.3403 999.4873 1013.2874 1028.3933 1029.7552 1031.4219 1068.0858 1083.2318 1087.8030 1096.9801 1166.7715 1171.3528 1172.4082 1172.8635 1187.6596 1191.4327 1194.2843 1196.1946 1202.2800 1231.2014 1263.9232 1312.0026 1321.8880 1333.3444 1352.5256 1367.2066 1377.8670 1385.3568 1388.6424 1433.0893 1436.0042 1444.0889 1479.8580 1480.2995 1482.6880 1588.6326 1592.3159 1593.9047 1608.3366 1609.4286 1612.5387 1622.4178 3065.1391 3119.9637 3122.4685 3122.8538 3129.3617 3129.9207 3131.5140 3141.9048 3143.1795 3143.8994 3156.3584 3157.0776 3158.2946 3167.9416 3168.5547 3183.1277 3404.7137 3499.1092 4.5064 4.1193 5.0442 3.8858 5.0214 4.8252 7.0452 5.7169 6.8499 6.0268 5.4284 4.8579 4.5466 4.7465 6.3125 4.8645 5.7287 8.3617 5.6316 2.8020 2.8341 2.8476 4.5605 4.1242 3.3107 3.3560 3.6714 3.0077 1.3467 5.8862 6.1195 5.3990 2.2443 2.7819 5.6051 1.9015 2.1813 1.7567 2.5124 2.3952 1.7875 2.0155 3.3301 4.9691 1.2638 1.2624 1.2551 4.3719 1.5621 1.4974 1.7388 3.1483 3.3415 1.4095 1.3899 1.4342 5.7972 5.1947 5.4055 1.4087 1.3210 1.3859 4.6061 2.1905 2.2397 2.1440 2.1441 1.6123 1.6302 1.7284 2.3718 1.0581 1.0806 1.0616 1.3563 1.4847 1.5514 1.4122 1.7158 1.4743 1.4505 1.3570 1.3419 1.5428 1.7252 1.7385 7.4929 5.7196 4.5832 2.2046 2.2190 2.1299 2.2201 2.2037 2.2152 6.0023 6.3023 6.0477 6.0513 5.9932 6.0771 7.2630 1.0839 1.0845 1.0845 1.0851 1.0882 1.0882 1.0878 1.0939 1.0932 1.0930 1.0959 1.0962 1.0993 1.0996 1.0999 1.0947 1.0656 1.0638 0.0027 0.0038 0.0059 0.0053 0.0090 0.0120 0.0215 0.0289 0.0589 0.1044 0.1137 0.1441 0.1451 0.1726 0.2828 0.2327 0.3208 0.5595 0.4247 0.2658 0.2711 0.2747 0.5344 0.5488 0.4781 0.5514 0.6302 0.5987 0.2872 1.3124 1.3702 1.2102 0.5221 0.6732 1.4815 0.5503 0.6340 0.5170 0.7455 0.7760 0.6095 0.6999 1.2869 2.0390 0.5344 0.5442 0.5442 1.9412 0.7696 0.7512 0.8739 1.6940 1.8185 0.7854 0.7859 0.8133 3.3423 3.0054 3.1298 0.8206 0.7757 0.8157 2.7865 1.3650 1.3993 1.3439 1.4412 1.1147 1.1365 1.2255 1.9024 0.8553 0.8751 0.8604 1.1272 1.2417 1.3038 1.1906 1.4613 1.3167 1.3653 1.3762 1.3815 1.6161 1.8594 1.9146 8.3814 6.4676 5.2071 2.6677 2.6960 2.6169 2.8645 2.8452 2.8692 8.9252 9.4147 9.0524 9.2226 9.1464 9.3104 11.2640 5.9996 6.2196 6.2300 6.2348 6.2788 6.2809 6.2851 6.3625 6.3636 6.3651 6.4329 6.4377 6.4608 6.5021 6.5060 6.5352 7.2777 7.6742 0.1239 0.3917 0.0302 0.1472 0.2066 0.5794 1.3138 0.7654 0.6432 1.2901 0.9788 0.8362 1.8871 0.2769 2.2792 0.9618 3.8701 5.0942 8.1802 0.6960 0.1873 0.0593 2.0599 2.7652 5.3620 11.0478 1.8123 94.9975 109.9780 5.0972 3.1562 5.0670 177.5955 72.8830 10.2839 58.0129 27.1279 61.3615 62.1896 71.7272 43.9619 14.3670 4.0219 1.0722 1.8868 0.5629 0.4931 7.5078 0.8446 8.9366 8.0933 11.7612 11.6622 1.0692 0.1000 0.4595 0.4885 1.6119 1.1625 0.6884 0.2309 2.3479 13.0196 7.4453 10.6754 2.8356 299.8824 8.1846 10.3100 2.4751 27.4999 0.1626 1.7393 0.3958 8.3979 1.3706 1.4757 7.8347 5.9850 6.1273 20.6917 1.6471 2.1001 33.6663 62.1814 43.7093 0.3276 7.6626 9.2636 5.2660 27.3898 9.6504 18.3693 6.9048 23.4692 2.5050 0.5994 4.8546 3.7135 20.9633 2.5983 126.6572 4.7182 1.0882 3.4384 1.9946 5.3102 2.7902 7.0709 28.5255 30.4654 30.9454 22.3071 24.4146 32.2563 20.1195 9.7980 5.4815 88.8094 29.9044 8 8 8 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 0.05 0.06 -0.02 -0.11 0.07 -0.03 -0.03 0.04 -0.02 0.02 0.04 -0.01 0.01 0.03 -0.01 0.00 0.04 -0.04 0.02 0.01 0.01 0.01 -0.01 0.02 -0.04 0.05 -0.02 -0.03 0.03 -0.04 0.02 0.13 -0.04 0.03 0.05 -0.07 0.01 -0.17 0.08 0.04 0.06 0.09 -0.02 -0.11 -0.01 -0.03 0.03 -0.07 0.02 0.07 -0.02 0.02 0.05 -0.10 0.00 -0.23 0.10 0.04 0.03 0.13 -0.02 -0.15 0.02 -0.01 0.04 -0.10 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