Gaussian 09 GINC-KIMIK2028 CBGUSER 000272861 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2459.inp" -scrdir="/scratch/" chk=000272861.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 000272861 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 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 22 23 24 25 9 26 45 26 5 6 9 7 27 28 8 29 30 11 13 12 14 10 15 16 17 31 18 32 19 33 20 34 21 26 22 35 23 36 24 37 23 38 24 39 25 40 25 41 42 43 44 1.2228 1.3767 0.9972 1.2101 1.4892 1.4839 1.3897 1.5094 1.1242 1.1152 1.5121 1.1138 1.1195 1.4023 1.4029 1.4028 1.4016 1.5102 1.4041 1.4 1.3968 1.0953 1.3972 1.0902 1.3979 1.0879 1.398 1.0886 1.4043 1.4828 1.3983 1.0926 1.399 1.089 1.3989 1.0889 1.3981 1.0884 1.3983 1.0887 1.3966 1.0938 1.3985 1.091 1.0878 1.0882 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 11 6 6 12 1 1 4 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 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 25 25 25 26 26 26 45 6 9 9 7 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 4 10 10 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 26 26 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 25 40 40 25 41 41 19 42 42 20 43 43 22 44 44 3 15 15 112.1889 117.0926 118.6717 123.9058 113.3517 108.5993 107.9223 108.8788 111.3663 106.4631 110.9747 110.3018 108.9913 110.8899 110.475 105.0344 120.9362 119.3051 119.7392 119.8809 120.3611 119.7553 121.1587 120.7907 117.9274 122.3273 117.6984 119.8146 119.9993 120.0136 119.9857 120.0295 119.9794 119.9908 120.0124 120.3462 119.6394 120.0093 120.1546 119.8357 119.8663 120.979 119.1547 120.08 119.734 120.1803 120.2487 119.6902 120.061 120.162 119.8846 119.9534 120.1874 119.8286 119.984 120.1881 119.8728 119.9391 120.0689 119.4563 120.4723 120.1888 119.7936 120.0155 119.8123 120.0837 120.1039 119.8551 120.056 120.0889 119.9765 119.9013 120.1198 119.3154 110.6922 129.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 27 27 28 28 4 4 29 29 30 30 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 4 4 9 9 16 16 9 9 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 26 26 10 10 21 21 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 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 26 26 26 26 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 15 7 27 28 7 27 28 8 29 30 8 29 30 1 10 1 10 11 13 11 13 11 13 12 14 12 14 12 14 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 15 16 15 16 21 26 21 26 22 35 22 35 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 25 40 25 40 2 3 2 3 25 41 25 41 19 42 19 42 20 43 20 43 17 42 17 42 18 43 18 43 22 44 22 44 21 44 21 44 2.6743 -179.0097 -55.5786 -176.7197 68.2497 118.087 -3.0541 -118.0847 -75.2322 161.4698 46.6464 111.4658 -11.8322 -126.6556 1.2426 177.2394 174.4458 -9.5574 -46.5215 135.0874 74.4622 -103.9289 -168.4474 13.1615 88.1025 -92.5046 -148.9381 30.4548 -32.9057 146.4872 -178.5358 1.8804 -0.1516 -179.7354 178.3392 -1.1433 -0.0715 -179.5539 179.663 -0.1364 0.2664 -179.533 -179.6333 0.1593 -0.2396 179.553 -88.2384 87.1552 95.7494 -88.857 174.9394 -5.1235 -0.3596 179.5775 -175.754 3.3712 -0.24 178.8852 0.2219 -179.8964 179.8059 -0.3125 -0.0904 -179.9963 179.709 -0.1969 0.2256 -179.725 179.7117 -0.2389 0.0369 179.9823 -179.7564 0.1891 0.8019 -178.6245 -179.1364 1.4373 148.8007 -33.1152 -31.2618 146.8224 0.4015 179.8736 -178.7198 0.7523 -0.0682 179.8185 -179.9494 -0.0627 -0.113 179.9895 179.7928 -0.1047 -0.1559 179.9574 179.7946 -0.0921 0.1398 -179.9627 -179.8056 0.0919 -0.6427 179.9207 178.7778 -0.6588 0.041 179.4763 -179.43 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 243 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16449 LenP2D= 51455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.32D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00407 0.00491 0.00777 0.00851 0.01066 0.01250 0.01538 0.01572 0.01744 0.01807 0.01990 0.02030 0.02067 0.02073 0.02081 0.02087 0.02089 0.02091 0.02104 0.02106 0.02108 0.02108 0.02110 0.02112 0.02113 0.02114 0.02115 0.02116 0.02119 0.02121 0.02142 0.02155 0.02203 0.02653 0.03310 0.04980 0.05988 0.06338 0.06526 0.06809 0.06986 0.10185 0.10287 0.13435 0.13697 0.15750 0.15985 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16008 0.16025 0.16027 0.16060 0.21796 0.21977 0.21997 0.22007 0.22016 0.22028 0.22447 0.23218 0.23354 0.23466 0.23808 0.24303 0.24650 0.24753 0.25068 0.25321 0.25466 0.27045 0.29422 0.31101 0.31155 0.31362 0.31753 0.32023 0.32160 0.32316 0.33148 0.34098 0.34189 0.34363 0.34411 0.34553 0.34701 0.34788 0.34801 0.34926 0.34945 0.34977 0.35007 0.35027 0.35047 0.35084 0.35795 0.37830 0.40810 0.41599 0.41623 0.41680 0.41752 0.41873 0.44844 0.45088 0.45382 0.45474 0.45581 0.45765 0.45844 0.45899 0.45931 0.46075 0.46167 0.47611 0.47658 0.48977 0.50357 0.74076 0.81722 0.98701 RFO step: Lambda=-1.00137336D-08. 1 2 0.00062409 0.00000015 0.00000008 0.00000001 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 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 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 2.40598 2.65240 1.87955 2.37152 2.80231 2.80036 2.61767 2.88428 2.08965 2.09089 2.88652 2.08478 2.09118 2.68108 2.67748 2.67672 2.68086 2.87860 2.69657 2.67814 2.66926 2.06893 2.67250 2.07304 2.67179 2.07443 2.66734 2.07189 2.68490 2.80874 2.66648 2.07035 2.67446 2.07143 2.67073 2.07072 2.67166 2.07135 2.67485 2.07116 2.66028 2.06556 2.67324 2.07007 2.07116 2.07074 2.06887 1.89561 2.04768 2.07053 2.15910 1.99342 1.84253 1.89759 1.92275 1.91559 1.88819 1.97842 1.87825 1.89063 1.92479 1.91364 1.87484 2.11021 2.09326 2.07916 2.10110 2.10833 2.07372 2.14858 2.05898 2.07002 2.16814 2.03500 2.06869 2.09704 2.08780 2.09829 2.10641 2.08337 2.09339 2.10647 2.08573 2.09099 2.10629 2.08508 2.09180 2.09547 2.09682 2.09082 2.11461 2.07636 2.09182 2.10326 2.08685 2.09306 2.09581 2.09190 2.09548 2.09412 2.09267 2.09639 2.09636 2.09390 2.09292 2.10562 2.06903 2.10853 2.09565 2.08951 2.09797 2.08623 2.09890 2.09806 2.08777 2.09838 2.09703 2.08621 2.09618 2.10077 2.11142 1.96619 2.20553 0.01157 -3.13930 -1.02034 -3.13529 1.12536 2.00924 -0.10572 -2.12825 -1.04922 3.10072 1.07871 2.21059 0.07734 -1.94467 -0.00226 3.02322 3.01967 -0.23804 -0.79049 2.38756 1.27945 -1.82569 -2.92639 0.25166 1.97670 -1.17336 -2.19934 0.93379 -0.13834 2.99479 -3.09609 0.05699 0.00933 -3.12076 3.09071 -0.04984 -0.01508 3.12756 3.12800 -0.01924 -0.00529 3.13065 -3.13010 0.00599 0.00316 3.13925 -1.50877 1.46855 1.74293 -1.56294 2.98054 -0.17450 0.00616 3.13430 -3.00267 0.10884 -0.01559 3.09592 0.00148 3.14043 3.13151 -0.01273 0.00416 -3.13964 -3.13175 0.00764 0.00997 -3.13578 -3.13268 0.00476 0.00011 3.13725 -3.13596 0.00118 0.00641 -3.13483 -3.12177 0.02017 2.98661 -0.16486 -0.16840 2.96332 0.01246 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0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00002 -0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00006 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00013 -0.00015 -0.00010 -0.00010 -0.00053 -0.00048 -0.00047 0.00026 0.00026 0.00024 0.00066 0.00066 0.00064 0.00000 -0.00002 -0.00040 -0.00042 -0.00016 -0.00011 -0.00020 -0.00015 -0.00020 -0.00015 -0.00019 -0.00011 -0.00019 -0.00011 -0.00014 -0.00006 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00008 0.00002 -0.00003 0.00004 -0.00006 -0.00004 -0.00014 -0.00006 -0.00009 0.00002 -0.00001 0.00062 0.00054 0.00064 0.00056 0.00002 -0.00001 0.00010 0.00007 -0.00003 0.00000 -0.00011 -0.00008 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00002 0.00016 0.00008 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00036 -0.00047 -0.00039 -0.00050 0.00005 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00003 0.00006 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00007 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00006 -0.00003 0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00001 -0.00002 0.00003 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00003 -0.00012 0.00006 0.00009 0.00011 -0.00039 -0.00036 -0.00034 0.00032 0.00032 0.00033 0.00079 0.00080 0.00080 -0.00003 -0.00006 -0.00050 -0.00053 -0.00024 -0.00022 -0.00029 -0.00026 -0.00029 -0.00027 -0.00051 -0.00043 -0.00053 -0.00045 -0.00048 -0.00040 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00005 -0.00005 -0.00003 -0.00012 -0.00007 -0.00011 0.00001 -0.00003 0.00081 0.00067 0.00085 0.00071 -0.00009 -0.00015 0.00005 -0.00001 0.00008 0.00011 -0.00007 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00014 0.00008 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00003 -0.00045 -0.00055 -0.00051 -0.00061 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 2.40596 2.65240 1.87955 2.37151 2.80230 2.80041 2.61770 2.88427 2.08966 2.09089 2.88649 2.08477 2.09118 2.68109 2.67748 2.67673 2.68087 2.87863 2.69655 2.67814 2.66927 2.06894 2.67251 2.07303 2.67179 2.07443 2.66735 2.07189 2.68489 2.80878 2.66649 2.07036 2.67446 2.07143 2.67073 2.07072 2.67167 2.07135 2.67485 2.07116 2.66029 2.06556 2.67325 2.07007 2.07117 2.07074 2.06887 1.89566 2.04772 2.07047 2.15907 1.99345 1.84249 1.89760 1.92274 1.91561 1.88819 1.97835 1.87825 1.89061 1.92482 1.91370 1.87484 2.11021 2.09326 2.07914 2.10114 2.10829 2.07372 2.14855 2.05899 2.07002 2.16807 2.03502 2.06871 2.09706 2.08780 2.09827 2.10640 2.08337 2.09340 2.10647 2.08572 2.09099 2.10629 2.08507 2.09181 2.09547 2.09676 2.09087 2.11459 2.07636 2.09184 2.10325 2.08686 2.09307 2.09581 2.09190 2.09547 2.09413 2.09267 2.09639 2.09635 2.09390 2.09293 2.10561 2.06905 2.10853 2.09566 2.08952 2.09796 2.08623 2.09889 2.09806 2.08778 2.09837 2.09704 2.08622 2.09618 2.10077 2.11146 1.96618 2.20550 0.01154 -3.13942 -1.02028 -3.13521 1.12547 2.00885 -0.10607 -2.12858 -1.04889 3.10104 1.07904 2.21138 0.07813 -1.94386 -0.00228 3.02315 3.01917 -0.23857 -0.79073 2.38734 1.27917 -1.82595 -2.92668 0.25139 1.97619 -1.17379 -2.19986 0.93335 -0.13882 2.99439 -3.09607 0.05701 0.00934 -3.12077 3.09070 -0.04989 -0.01507 3.12753 3.12805 -0.01928 -0.00532 3.13053 -3.13017 0.00589 0.00317 3.13923 -1.50796 1.46922 1.74378 -1.56222 2.98045 -0.17466 0.00621 3.13430 -3.00259 0.10895 -0.01566 3.09589 0.00146 3.14042 3.13150 -0.01272 0.00421 -3.13965 -3.13161 0.00772 0.00995 -3.13579 -3.13266 0.00479 0.00010 3.13720 -3.13593 0.00117 0.00640 -3.13485 -3.12173 0.02020 2.98616 -0.16541 -0.16890 2.96271 0.01250 -3.14033 -3.09878 0.03157 -0.00669 3.13787 3.13754 -0.00108 -0.00085 3.14141 -3.14018 0.00208 0.00102 3.13964 -3.13642 0.00220 -0.00128 3.13964 -3.13838 0.00255 -0.00975 3.13887 3.13149 -0.00307 0.00040 3.13494 -3.12989 0.00465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002430 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953558e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 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 22 23 24 25 9 26 45 26 5 6 9 7 27 28 8 29 30 11 13 12 14 10 15 16 17 31 18 32 19 33 20 34 21 26 22 35 23 36 24 37 23 38 24 39 25 40 25 41 42 43 44 1.2732 1.4036 0.9946 1.255 1.4829 1.4819 1.3852 1.5263 1.1058 1.1065 1.5275 1.1032 1.1066 1.4188 1.4169 1.4165 1.4187 1.5233 1.427 1.4172 1.4125 1.0948 1.4142 1.097 1.4138 1.0977 1.4115 1.0964 1.4208 1.4863 1.411 1.0956 1.4153 1.0962 1.4133 1.0958 1.4138 1.0961 1.4155 1.096 1.4078 1.093 1.4146 1.0954 1.096 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 5 5 6 4 4 4 7 7 27 4 4 4 8 8 29 5 5 11 6 6 12 1 1 4 9 9 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 22 11 11 23 12 12 24 13 13 23 14 14 24 15 15 25 16 16 25 17 17 19 18 18 20 21 21 22 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 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 25 25 25 26 26 26 45 6 9 9 7 27 28 27 28 28 8 29 30 29 30 30 11 13 13 12 14 14 4 10 10 15 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 26 26 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 25 40 40 25 41 41 19 42 42 20 43 43 22 44 44 3 15 15 108.6106 117.3233 118.6324 123.7071 114.2148 105.5692 108.7239 110.1656 109.7553 108.1855 113.3553 107.6156 108.3254 110.2822 109.6436 107.4203 120.906 119.9347 119.1269 120.3843 120.7987 118.8153 123.1043 117.9706 118.6033 124.225 116.5969 118.527 120.1516 119.6222 120.2229 120.6886 119.3683 119.9423 120.6916 119.5035 119.8049 120.6815 119.4663 119.8514 120.0614 120.139 119.7951 121.1585 118.9664 119.8527 120.5081 119.5679 119.9238 120.0809 119.8569 120.0622 119.9844 119.9011 120.1141 120.1125 119.9714 119.9156 120.6433 118.5467 120.8099 120.0721 119.7201 120.2047 119.5321 120.2579 120.2098 119.6206 120.2283 120.1511 119.5308 120.1024 120.3655 120.9756 112.6545 126.3675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 27 27 28 28 4 4 29 29 30 30 5 5 13 13 5 5 11 11 6 6 14 14 6 6 12 12 1 1 4 4 9 9 16 16 9 9 15 15 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 10 10 26 26 10 10 21 21 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 15 15 40 40 16 16 41 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 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 26 26 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 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170.7724 -9.9983 0.353 179.5823 -172.0403 6.2361 -0.8934 177.383 0.0846 179.9333 179.422 -0.7293 0.2381 -179.8879 -179.4363 0.4377 0.571 -179.6668 -179.4894 0.2728 0.0064 179.751 -179.6773 0.0674 0.3674 -179.6123 -178.8645 1.1558 171.1203 -9.4455 -9.6484 169.7858 0.7139 -179.9291 -177.5474 1.8096 -0.3837 179.7867 179.7682 -0.0615 -0.0459 179.9899 -179.9196 0.1162 0.0577 179.8874 -179.704 0.1257 -0.0752 179.889 -179.82 0.1442 -0.5581 179.8437 179.4212 -0.177 0.0232 179.6203 -179.3307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549574 0.000000 3.524265 2.234080 0.000000 2.277091 4.989168 3.243945 0.000000 2.749387 6.036966 4.105094 1.489221 0.000000 3.647040 5.215154 3.452165 1.483939 2.536292 0.000000 3.835123 6.228060 4.067161 2.505624 1.509428 3.038430 0.000000 4.555325 6.578658 4.946949 2.468781 3.178912 1.512087 3.863412 0.000000 1.222820 4.208978 2.976772 1.389715 2.476898 2.536563 3.547439 3.515398 0.000000 2.380472 3.606492 3.055503 2.485540 3.856843 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2.850157 2.179091 2.923466 3.174337 4.439923 3.453168 2.816490 2.621702 3.956208 5.513058 4.923368 4.598961 3.790980 4.015512 4.698803 6.752086 6.272865 4.825437 4.631948 7.072907 5.677879 1.793876 0.000000 3.865342 4.501949 3.060776 2.142351 3.459909 1.113832 3.929974 2.174424 2.657510 2.468465 4.006396 3.396028 4.940671 2.688498 2.819205 3.146241 5.054046 4.558618 5.824067 4.060470 3.695050 3.938814 5.874359 4.825351 4.171033 3.211141 4.253058 3.889230 0.000000 4.278118 5.411708 3.409898 2.129907 2.708225 1.119474 2.602265 2.173446 3.284997 3.808599 2.816950 2.685259 3.367209 3.391252 4.213041 4.632302 3.689682 4.053354 4.127803 4.551180 5.291766 5.619755 4.265036 4.817034 5.904228 4.103895 3.730542 3.113959 1.772213 0.000000 3.384113 4.308743 2.199669 2.765945 2.748268 3.324146 2.168561 4.705959 3.125657 4.088185 1.095325 5.197500 3.419915 5.802470 4.166417 5.387099 2.163334 6.579974 3.893056 7.067162 5.510040 6.474447 3.416228 7.402111 6.526889 3.290093 2.980872 3.815703 3.648022 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AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863572 0.000000 3.345589 2.314760 0.000000 2.338009 5.128207 3.218265 0.000000 2.801058 6.260024 4.111294 1.482916 0.000000 3.700580 5.188163 3.499816 1.481887 2.532270 0.000000 3.855475 6.450346 4.151166 2.526916 1.526297 3.087568 0.000000 4.742718 6.633785 5.027292 2.514733 3.086031 1.527482 3.721499 0.000000 1.273188 4.410173 2.832190 1.385210 2.467082 2.528458 3.541299 3.658077 0.000000 2.400142 3.726345 2.961119 2.501916 3.862736 2.954482 4.865643 4.051189 1.523290 0.000000 3.995191 5.603164 3.316522 3.031956 2.562612 3.496714 1.418769 4.520358 3.721842 4.891707 0.000000 5.866980 7.592339 5.870157 3.559984 3.699416 2.555048 3.869641 1.416461 4.854503 5.378796 4.728116 0.000000 5.153186 7.784272 5.491867 3.719148 2.548598 4.026900 1.416861 4.219065 4.857312 6.168674 2.444854 3.910146 0.000000 5.016068 7.260199 5.883392 3.182078 3.817568 2.562195 4.802738 1.418651 4.007211 4.170069 5.702251 2.440493 5.298776 0.000000 3.322063 2.405472 2.448698 3.506706 4.866731 3.682101 5.569955 4.955035 2.608022 1.426963 5.244856 6.174829 6.921518 5.251727 0.000000 3.188905 4.844605 4.370835 3.319405 4.600173 3.655627 5.827085 4.309043 2.502390 1.417212 6.090377 5.721538 7.019306 3.944520 2.444650 0.000000 5.348544 6.342221 4.210503 4.400801 3.857917 4.644262 2.453835 5.559193 5.109465 6.200863 1.412513 5.479900 2.817982 6.844129 6.388942 7.441203 0.000000 6.991353 8.923743 7.260955 4.769619 4.780315 3.859161 5.023355 2.459909 6.025506 6.502760 6.016212 1.414228 4.798228 2.822150 7.383461 6.618726 6.700452 0.000000 6.263271 8.335469 6.077529 4.904930 3.853655 5.062557 2.459965 5.324819 5.991084 7.254895 2.829252 4.801103 1.413850 6.518516 7.828150 8.222917 2.444230 5.641060 0.000000 6.289680 8.640356 7.269196 4.491066 4.869240 3.861679 5.771269 2.459356 5.362084 5.540339 6.807063 2.821740 5.983559 1.411498 6.627204 5.155271 7.854917 2.445079 7.159911 0.000000 4.539836 2.741895 3.690058 4.787390 6.197685 4.781986 6.954446 5.882383 3.889553 2.466989 6.637297 7.128319 8.281619 5.973329 1.420787 2.815550 7.739211 8.238037 9.192416 7.258144 0.000000 4.444035 5.018794 5.164626 4.646350 5.984594 4.753525 7.153966 5.341286 3.817836 2.463509 7.315546 6.729652 8.354498 4.858330 2.829215 1.411038 8.619050 7.550774 9.520849 5.938943 2.438456 0.000000 6.348464 7.701517 5.544395 5.183960 4.369085 5.324760 2.843630 5.913071 6.099121 7.272382 2.455172 5.520306 2.448610 7.207549 7.601325 8.410605 1.415263 6.543852 1.413784 8.018643 8.955810 9.642065 0.000000 7.176331 9.392406 7.872683 5.151522 5.282121 4.372956 5.868788 2.845529 6.240780 6.574034 6.945391 2.449698 5.771881 2.449611 7.580975 6.385184 7.796695 1.413289 6.779915 1.415468 8.298272 7.214597 7.732044 0.000000 5.002544 4.147410 4.893730 5.253357 6.672064 5.234415 7.645788 6.050771 4.365654 2.853227 7.553512 7.375605 8.918735 5.808163 2.457503 2.447980 8.752512 8.314367 9.958728 6.957473 1.407760 1.414619 9.888121 8.135527 0.000000 3.609993 1.403590 1.254955 3.730070 4.885342 3.903347 5.194158 5.374266 3.038224 2.524916 4.512888 6.385312 6.554736 6.008114 1.486320 3.811352 5.454319 7.720148 7.238961 7.408361 2.515240 4.315386 6.769218 8.168506 3.811930 0.000000 2.243692 6.379148 4.297853 2.074146 1.105797 3.424031 2.171643 4.059235 2.451079 3.962070 2.963631 4.770178 3.172312 4.580806 4.995922 4.669427 4.251574 5.785779 4.402456 5.626924 6.328425 6.069973 4.840761 6.161969 6.785770 5.031644 0.000000 3.572453 7.186009 5.107061 2.115816 1.106451 2.825670 2.166897 2.788756 3.191183 4.451668 3.457555 3.259652 2.629338 3.318328 5.595801 4.911966 4.616821 4.089812 4.039547 4.133572 6.838612 6.285231 4.855117 4.470499 7.135252 5.793919 1.791849 0.000000 3.857945 4.530672 3.285146 2.098232 3.441187 1.103217 4.060952 2.172229 2.587837 2.397001 4.236470 3.308855 5.090750 2.829440 2.911453 3.054256 5.366071 4.514033 6.069745 4.172920 3.836513 3.938646 6.191171 4.863103 4.271558 3.342332 4.171614 3.799285 0.000000 4.241452 5.120564 3.293461 2.109917 2.798937 1.106604 2.761139 2.166619 3.173010 3.683589 2.892932 2.626731 3.624228 3.461071 4.112386 4.597340 3.827392 4.036868 4.414217 4.622415 5.260575 5.638293 4.503006 4.855028 5.925079 3.937807 3.756348 3.236123 1.781190 0.000000 3.358643 4.572778 2.287895 2.777882 2.767838 3.358578 2.178781 4.646924 3.100564 4.133770 1.094828 5.128232 3.437049 5.734029 4.323804 5.435247 2.179613 6.487393 3.924027 6.974172 5.713111 6.587293 3.447053 7.301717 6.707273 3.497151 3.001215 3.815798 3.855193 2.881361 0.000000 6.056512 7.440355 5.622512 3.746498 3.747411 2.751014 3.478634 2.175746 5.082003 5.704815 4.158719 1.097003 3.399816 3.434496 6.339780 6.279513 4.688135 2.179945 4.040458 3.918717 7.377076 7.314577 4.644959 3.442932 7.814497 6.292840 4.850956 3.516275 3.570665 2.361683 4.678062 0.000000 5.484491 8.532666 6.268239 3.995622 2.744378 4.288727 2.178179 4.116749 5.187985 6.494859 3.439311 3.713307 1.097739 5.001893 7.412619 7.153776 3.915694 4.328214 2.178734 5.473256 8.731413 8.504111 3.442009 5.181059 9.216938 7.238335 3.356358 2.367035 5.389697 4.099234 4.343513 3.426535 0.000000 4.503216 6.823290 5.647866 3.088819 3.961021 2.763317 5.153666 2.178278 3.537236 3.467771 5.951750 3.434257 5.863488 1.096395 4.628198 2.981002 7.206931 3.918537 7.140091 2.176008 5.241167 3.861862 7.735641 3.441952 4.926513 5.592568 4.524476 3.622211 2.738335 3.822343 5.799654 4.340204 5.639155 0.000000 3.208352 5.826896 5.055317 3.281028 4.337949 3.762217 5.724013 4.110072 2.663479 2.170876 6.227222 5.509830 6.799705 3.503364 3.435789 1.095584 7.618846 6.258871 8.097428 4.586256 3.910584 2.174938 8.458915 5.877618 3.439396 4.691721 4.357037 4.441507 3.422138 4.807948 5.716842 6.186436 6.776732 2.475519 0.000000 5.801190 6.043451 4.139726 5.076405 4.734193 5.281534 3.444000 6.343834 5.597010 6.544502 2.173663 6.325726 3.914124 7.640250 6.502342 7.871368 1.096154 7.593113 3.438450 8.718045 7.792182 8.957243 2.179976 8.701496 8.925014 5.370271 5.045928 5.584216 5.843439 4.414547 2.504555 5.503793 5.011828 7.936920 8.176740 0.000000 7.895558 9.711521 7.998976 5.648992 5.506650 4.731994 5.506520 3.449460 6.958871 7.497585 6.469588 2.178012 5.030810 3.917918 8.320146 7.684474 6.954254 1.095778 5.649440 3.439867 9.198767 8.617808 6.595600 2.179375 9.334942 8.541815 6.525321 4.818097 5.426389 4.714725 7.063394 2.507299 4.533430 5.014306 7.341739 7.847751 0.000000 7.246710 9.409280 7.161198 5.838248 4.725651 5.923396 3.450177 5.972639 6.978560 8.247187 3.925349 5.251059 2.178423 7.112609 8.867704 9.148026 3.439928 5.862384 1.096110 7.575869 10.219401 10.453184 2.180653 7.022169 10.942721 8.312930 5.268888 4.719046 6.958737 5.297971 5.020114 4.496245 2.505900 7.825537 8.954534 4.347594 5.684049 0.000000 6.769738 9.246886 8.015048 5.230803 5.647415 4.737872 6.687407 3.450334 5.919313 5.970124 7.741817 3.917745 6.933548 2.176981 7.100800 5.333514 8.848084 3.438745 8.156520 1.096011 7.592675 5.969310 9.040727 2.179954 7.093756 8.038456 6.277907 4.888026 4.918776 5.591478 7.848142 5.014724 6.367554 2.504763 4.656313 9.708998 4.346628 8.560977 0.000000 5.364496 2.342583 3.948981 5.628903 7.014108 5.544566 7.615536 6.711643 4.766949 3.447227 7.125298 7.875928 8.949617 6.911021 2.167406 3.908393 8.100347 9.024178 9.747683 8.192440 1.093045 3.436376 9.371235 9.167803 2.180092 2.701960 7.155345 7.724359 4.586305 5.862103 6.154384 8.024950 9.486725 6.242576 5.003297 8.011372 9.937709 10.790453 8.563100 0.000000 5.229349 6.084540 6.241949 5.425138 6.687967 5.510837 7.949958 5.859973 4.672507 3.450418 8.235325 7.233951 9.081786 5.131342 3.924603 2.173384 9.564554 7.889755 10.306453 6.015518 3.433522 1.095432 10.526841 7.363108 2.181815 5.410808 6.756161 6.847293 4.746654 6.467640 7.562984 7.932732 9.123668 4.081967 2.499644 9.958483 8.971347 11.194876 5.845398 4.347658 0.000000 7.376441 8.393020 6.344691 6.252133 5.464978 6.319377 3.939639 6.887583 7.142500 8.274108 3.447979 6.386705 3.443173 8.210904 8.509051 9.446294 2.183447 7.345133 2.181598 8.977160 9.838271 10.648672 1.096013 8.596740 10.827931 7.575827 5.912511 5.930474 7.146719 5.429723 4.352228 5.437668 4.348722 8.774996 9.530059 2.514353 7.275762 2.515208 10.017389 10.179645 11.553600 0.000000 8.184943 10.466769 8.968431 6.216489 6.269431 5.468733 6.834019 3.941316 7.287858 7.606242 7.954611 3.443906 6.604816 3.442800 8.628983 7.323404 8.753815 2.181164 7.555632 2.182299 9.293012 8.087911 8.583653 1.095788 9.048709 9.252629 7.111700 5.386576 5.937562 5.929661 8.358091 4.349551 5.915189 4.347035 6.757109 9.680290 2.513879 7.674848 2.512471 10.167199 8.134714 9.403948 0.000000 6.061255 4.773532 5.838616 6.333171 7.758648 6.235979 8.725061 6.977875 5.459297 3.948023 8.607261 8.276514 9.989378 6.658639 3.448866 3.441874 9.775659 9.152088 11.016186 7.715997 2.174017 2.183009 10.923203 8.907025 1.094797 4.687903 7.874964 8.195720 5.231320 6.906042 7.746615 8.737102 10.280499 5.770569 4.345981 9.904532 10.165674 11.996400 7.764679 2.516717 2.519162 11.843934 9.769084 0.000000 5.286571 0.994613 2.370682 5.499576 6.479798 5.563343 6.445292 7.048429 4.905912 4.468225 5.421819 7.878272 7.729969 7.821722 3.258198 5.689107 5.963028 9.250222 8.121900 9.199916 3.730928 5.969496 7.339979 9.845570 5.137894 1.962235 6.603568 7.464411 5.038420 5.309316 4.416092 7.590717 8.570635 7.484379 6.620002 5.511630 9.962569 9.189378 9.881662 3.298670 7.045716 7.932958 10.929123 5.760019 0.000000 0.2476122 0.1679271 0.1146950 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= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 16344 LenP2D= 50898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1128.25177318127 -1128.14073746343 0.111035717835 -1128.48804297528 -0.347305511843 -1128.51666283634 -0.028619861061 -1128.68457134412 -0.167908507783 -1128.69743991535 -0.012868571229 -1128.70136275901 -0.003922843656 -1128.70222811680 -0.000865357796 -1128.70231060039 -0.000082483589 -1128.70231508643 -0.000004486039 -1128.70240217917 -0.000087092742 -1128.70241472413 -0.000012544963 -1128.70241230243 0.000002421703 -1128.70241496206 -0.000002659624 -1128.70241507467 -0.000000112611 -1128.70241507557 -0.000000000899 -1128.70241507576 -0.000000000199 -1128.70241507576 0.000000000002 -1128.70241508 18 1.124233677098e+03 -7.107825891219e+03 2.616233759862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. -8.79503915e-01 3.77288033e-01 -1.11080782e+00 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 8 8 8 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 0.016789725 -0.031059961 0.061982486 -0.013313159 -0.027541020 -0.000921300 0.060670137 0.031874057 -0.008100861 0.003183030 -0.005124805 -0.005466298 -0.007491939 0.002279849 0.013471308 0.002903052 -0.006964943 -0.007573360 -0.005770599 0.006600979 0.005496688 0.003378497 -0.010331597 -0.005707391 -0.007873045 0.027893728 -0.049257075 0.011897757 0.008513303 -0.001004379 -0.008155806 -0.010461527 0.002367925 0.006047630 0.000178464 -0.000282821 0.000332663 0.003362833 0.000582905 -0.005428248 -0.001502789 0.000522928 0.003733651 -0.004669536 -0.001221362 -0.001318916 0.006050384 0.006248134 0.000825450 -0.008449592 -0.003342006 0.007268393 0.008114501 0.000021221 0.007868461 0.007289180 -0.001044761 -0.010190283 0.001373350 0.001696584 -0.003924071 -0.009922021 -0.005719981 -0.008552929 0.006858532 0.004824433 0.008505486 -0.001778685 -0.005963907 -0.002514958 0.010170124 0.000413655 -0.009503481 -0.004615129 -0.004697412 -0.044129930 -0.019157195 0.005872125 -0.007675660 0.002837231 -0.010310908 0.002646186 -0.004399677 -0.001717896 0.004100583 0.003205713 0.007249291 -0.004532156 0.000661087 0.007325843 0.000140535 0.002006848 -0.000754494 0.003700333 -0.001491412 -0.001923858 -0.001703782 0.005541405 0.003097185 -0.002428341 -0.003654646 -0.000773830 0.000698755 0.000788428 0.000963473 0.000586699 -0.004197971 -0.002010029 0.003090751 0.003750742 -0.000464119 0.003793271 0.003711075 -0.000977865 -0.004942166 0.001343025 0.000202664 0.000631485 0.000293706 0.000296639 -0.002473335 0.001614118 0.000953170 0.004553825 -0.000807272 -0.003309952 -0.001568948 0.004981858 -0.000010868 -0.002972194 -0.000847452 -0.001238991 -0.000882409 0.005682706 0.000207066 0.061982486 0.011990253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.72037981913 -1128.72039493931 -0.000015120175 -1128.72039491803 0.000000021276 -1128.72039498323 -0.000000065200 -1128.72039500880 -0.000000025566 -1128.72039501274 -0.000000003942 -1128.72039501302 -0.000000000282 -1128.72039501305 -0.000000000031 -1128.72039501302 0.000000000029 -1128.72039501 9 1.123077349161e+03 -7.041783118592e+03 2.583933698589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V -18.819237 -18.775177 -18.732231 -14.033942 -10.048568 -10.001840 -9.945224 -9.944301 -9.939246 -9.931665 -9.929195 -9.928103 -9.926924 -9.926705 -9.920564 -9.912528 -9.912043 -9.911566 -9.910778 -9.909622 -9.908920 -9.901385 -9.900091 -9.899661 -9.898596 -9.890956 -1.026115 -0.947363 -0.942932 -0.857082 -0.804215 -0.781694 -0.769420 -0.718615 -0.711036 -0.704956 -0.687820 -0.679465 -0.666390 -0.636081 -0.629008 -0.611947 -0.574427 -0.557545 -0.551507 -0.538768 -0.537296 -0.526668 -0.501914 -0.487450 -0.472544 -0.463355 -0.452522 -0.436808 -0.434423 -0.423841 -0.421045 -0.417508 -0.409105 -0.407905 -0.401050 -0.399910 -0.388526 -0.381989 -0.377245 -0.366692 -0.364875 -0.360060 -0.353956 -0.349555 -0.347200 -0.340825 -0.337718 -0.327693 -0.323386 -0.321255 -0.310501 -0.307347 -0.302483 -0.296227 -0.289281 -0.285207 -0.253460 -0.251316 -0.243588 -0.232643 -0.229106 -0.219271 -0.218107 -0.203361 -0.198910 -0.101678 -0.060979 -0.047480 -0.043700 -0.032796 -0.031346 -0.022349 -0.011028 0.031380 0.074174 0.080495 0.087005 0.092730 0.096329 0.103405 0.104689 0.111008 0.114970 0.118434 0.122970 0.126425 0.129840 0.132953 0.134941 0.139684 0.142389 0.148547 0.154925 0.159433 0.162141 0.166236 0.168591 0.177478 0.186071 0.192809 0.198542 0.203577 0.206351 0.213766 0.221807 0.229511 0.238470 0.242460 0.247610 0.249313 0.256351 0.263965 0.266141 0.271950 0.273472 0.276616 0.279076 0.281831 0.290572 0.296589 0.297515 0.309831 0.311865 0.320365 0.324313 0.330598 0.335338 0.338948 0.345331 0.348585 0.357111 0.358712 0.360960 0.364271 0.370404 0.372474 0.374564 0.378367 0.378733 0.386077 0.388365 0.390778 0.391511 0.400425 0.402665 0.409474 0.414713 0.419789 0.424278 0.425024 0.428709 0.432420 0.435962 0.450971 0.456243 0.462239 0.467584 0.472637 0.475589 0.480432 0.483705 0.497158 0.504802 0.508118 0.516298 0.520981 0.533829 0.552096 0.558160 0.564621 0.572166 0.597773 0.602984 0.607963 0.615805 0.620386 0.625725 0.631112 0.635171 0.648899 0.651685 0.656537 0.663142 0.671958 0.673623 0.682527 0.693322 0.710680 0.717427 0.730546 0.733539 0.749192 0.761393 0.771073 0.800781 0.811418 0.826212 0.830560 0.849217 0.885331 0.897183 0.903189 0.907578 0.916443 0.920168 0.932960 0.936249 0.952024 0.967003 0.973833 0.990723 0.999656 1.014390 1.016826 1.028320 1.042939 1.051154 1.074730 1.077313 1.081870 1.112506 1.117562 1.127725 1.140573 1.147328 1.157790 1.179487 1.191653 1.210182 1.212768 1.222474 1.258614 1.279758 1.319183 1.319733 1.357929 1.366994 1.412016 1.449004 1.475887 1.502784 1.529596 1.548790 1.643659 1.734876 1.776442 22.273019 22.320172 22.335542 22.476951 22.533674 22.543914 22.548926 22.554347 22.559582 22.569768 22.585733 22.620870 22.639754 22.659401 22.665334 22.676456 22.684325 22.697922 22.705363 22.769976 22.778638 22.796279 31.511083 41.461428 41.553087 41.582256 29.116036 29.116218 29.117302 22.046112 15.955847 15.955877 15.953341 15.953031 15.956449 15.955587 15.954058 15.954153 15.955563 15.956509 15.955108 15.955820 15.955991 15.956017 15.954413 15.954727 15.955227 15.955915 15.956160 15.954868 15.955807 15.953813 2.504353 2.558420 2.705077 2.056111 1.527295 1.505591 1.502282 1.646219 1.600756 1.598162 1.624066 1.607868 1.606940 1.584220 1.732748 1.716345 1.511347 1.652910 1.440654 1.453147 1.519740 1.571090 1.370361 1.354723 1.287926 1.277114 1.065259 1.471877 1.532317 1.428919 1.853849 1.381614 1.411309 1.374536 1.416079 1.460406 1.442659 1.336363 1.247476 1.398250 1.302751 1.566630 1.223304 1.458010 1.833817 1.453765 1.488406 1.370627 1.457541 1.370333 1.191138 1.436691 1.344875 1.479726 1.404724 2.360104 1.368568 1.285051 2.402793 1.134834 1.215331 1.178243 1.353980 1.886789 2.224314 1.840667 1.464580 1.410219 1.418620 1.473724 1.412710 2.132320 1.928552 1.593192 1.349892 1.749932 1.743469 1.384639 1.533148 1.314230 1.306268 1.340645 1.174439 1.352532 1.367757 1.224567 1.219675 1.513592 1.455259 1.180694 1.267925 1.428415 1.693934 1.592969 1.400878 1.468197 1.488715 1.432202 1.512904 1.273219 1.413613 1.347540 1.476387 1.188316 1.281755 1.058548 1.279085 1.250886 1.256022 1.233410 1.656044 1.533497 1.477097 1.444817 1.760840 1.440427 1.365457 1.323286 1.496116 1.446358 1.439560 1.564256 1.615979 1.690060 1.739629 1.739732 1.789860 1.818560 1.715079 1.689136 1.895124 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0.91765 0.79599 0.12715 0.15695 0.16395 1.17440 0.81403 0.75365 0.55767 0.87899 0.91883 0.81209 0.20152 0.07705 0.22964 1.17439 0.81405 0.75101 0.55573 0.88873 0.91611 0.80840 0.10812 0.19669 0.22581 1.17438 0.81399 0.75194 0.55773 0.87177 0.92545 0.81613 0.16416 0.06571 0.22128 1.17431 0.81386 0.74946 0.48723 0.90213 0.87027 0.84617 -0.09261 0.02837 0.13038 1.17438 0.81398 0.75456 0.54252 0.90983 0.87572 0.82928 -0.01045 0.23373 0.22053 1.17442 0.81412 0.75497 0.53033 0.88290 0.91657 0.80360 0.02961 0.12823 0.20984 1.17442 0.81415 0.75576 0.52197 0.87166 0.92127 0.81098 0.11475 0.04857 0.19488 1.17442 0.81415 0.75467 0.52472 0.89088 0.91222 0.80106 0.11155 0.07644 0.17028 1.17442 0.81414 0.75506 0.52671 0.87782 0.91593 0.81068 0.16526 0.00495 0.19136 1.17440 0.81397 0.75521 0.57477 0.91044 0.88038 0.81328 0.01983 0.18221 0.20629 1.17444 0.81411 0.75914 0.52956 0.93583 0.85651 0.80386 0.09830 0.09610 0.16082 1.17442 0.81417 0.75470 0.53503 0.89797 0.89640 0.80784 0.15530 0.00016 0.21102 1.17442 0.81417 0.75559 0.53716 0.86091 0.93619 0.80405 0.06195 0.14005 0.15464 1.17440 0.81414 0.75455 0.54480 0.94074 0.85773 0.81100 0.11774 0.07080 0.13962 1.17462 0.81374 0.80420 0.26327 0.90413 0.78537 0.75397 0.13637 0.10063 0.16157 0.50222 0.22483 0.51278 0.25067 0.51232 0.25033 0.51118 0.23445 0.51024 0.19024 0.51441 0.24210 0.51585 0.25326 0.51736 0.24821 0.51426 0.23538 0.51629 0.25768 0.51591 0.25447 0.51651 0.25902 0.51605 0.25826 0.51126 0.20764 0.51498 0.24615 0.51620 0.25783 0.51574 0.25427 0.51467 0.24692 0.47151 0.14140 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 O O O 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 -0.254692 -0.438543 -0.247547 -0.116995 -0.540369 -0.549198 0.497558 0.508018 0.128271 0.214483 -0.386265 -0.417860 -0.439040 -0.362546 0.090420 -0.344095 -0.244596 -0.228407 -0.230404 -0.236308 -0.330774 -0.228676 -0.247014 -0.239136 -0.225539 0.102138 0.272943 0.236557 0.237344 0.254364 0.299526 0.243494 0.230893 0.234427 0.250360 0.226026 0.229611 0.224467 0.225682 0.281100 0.238869 0.225968 0.229989 0.238408 0.387087 0.00000 -1.00874903e+00 6.52870736e-01 -1.23463155e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5640 1.6594 -3.1381 4.3790 -131.7677 -133.9866 -158.3251 3.5659 -8.5309 13.6577 9.5921 7.3732 -16.9653 3.5659 -8.5309 13.6577 -54.8955 -6.4206 -18.0101 10.7667 -7.3496 -3.8223 7.2865 3.1092 -49.3666 -10.7146 -5612.7540 -4889.5865 -1105.7023 -417.5397 11.8873 -705.3037 291.1313 248.5775 258.5186 -1855.2226 -1230.3709 -1096.1111 124.8576 38.7312 -212.8460 0 -1128.720395 4.28E-9 8.003E-6 7.1314764,5.4817851,-12.6132615,2.651179,-6.3424945,10.1541973 C01 [X(C22H19N1O3)] -1.008749 0.6528707 -1.2346316 @ 0.000007460 0.000008103 -0.000020979 -0.000003936 -0.000000513 0.000001261 -0.000005226 0.000005285 -0.000007642 0.000004968 0.000032654 0.000002446 -0.000005425 0.000002397 -0.000000531 -0.000007171 -0.000000215 -0.000021575 -0.000009091 0.000000461 0.000005743 0.000017145 -0.000008750 -0.000008516 -0.000003362 -0.000034731 0.000037376 -0.000008168 -0.000001976 -0.000023559 0.000003701 0.000005809 0.000004260 -0.000003312 -0.000005022 -0.000001411 0.000008682 -0.000003243 0.000001148 -0.000005366 0.000010296 0.000008096 -0.000023581 0.000006768 0.000006129 -0.000001203 0.000004054 0.000002391 0.000005116 -0.000001198 0.000001698 -0.000002710 0.000001706 -0.000003218 -0.000004560 0.000003208 0.000007568 -0.000000811 -0.000007089 0.000002545 0.000006498 0.000002234 -0.000007570 -0.000001558 0.000001802 -0.000007105 -0.000000791 -0.000005921 0.000002887 0.000007788 0.000000238 0.000000080 0.000000545 0.000001637 -0.000001278 0.000016583 -0.000009375 0.000014545 -0.000002162 -0.000004122 0.000003867 0.000000860 -0.000002024 0.000001268 0.000000299 0.000003924 -0.000000210 0.000001993 -0.000002181 0.000003229 -0.000000838 -0.000003246 0.000002221 0.000003359 0.000001330 0.000006355 -0.000002472 0.000001048 0.000002171 0.000000734 -0.000000240 -0.000005012 0.000000626 -0.000000681 0.000000656 0.000000246 -0.000001643 0.000003646 0.000002153 0.000000553 0.000001621 0.000000670 -0.000000571 0.000004357 -0.000000720 0.000000437 -0.000004458 -0.000000720 -0.000000213 -0.000003060 -0.000002712 -0.000000934 -0.000003914 0.000002216 -0.000001523 0.000004939 0.000002122 0.000001666 -0.000001540 -0.000001445 0.000002102 -0.000006122 0.000003575 -0.000002300 -0.000004800 326.24029999999976 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272861 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3600.inp" -scrdir="/scratch/" chk=000272861-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 000272861 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000037 0.081373 0.025788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.562741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2206.0517568918 298 700 298 91 91 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 45 45 45 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 0 326.24029999999976 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863572 0.000000 3.345588 2.314760 0.000000 2.338009 5.128206 3.218265 0.000000 2.801058 6.260023 4.111293 1.482916 0.000000 3.700580 5.188163 3.499815 1.481887 2.532271 0.000000 3.855475 6.450346 4.151166 2.526917 1.526297 3.087569 0.000000 4.742718 6.633784 5.027292 2.514733 3.086031 1.527482 3.721499 0.000000 1.273188 4.410172 2.832190 1.385209 2.467082 2.528458 3.541298 3.658076 0.000000 2.400142 3.726345 2.961119 2.501915 3.862736 2.954481 4.865644 4.051189 1.523290 0.000000 3.995191 5.603164 3.316521 3.031956 2.562611 3.496713 1.418768 4.520358 3.721841 4.891706 0.000000 5.866980 7.592339 5.870157 3.559983 3.699416 2.555048 3.869641 1.416461 4.854502 5.378796 4.728115 0.000000 5.153185 7.784271 5.491866 3.719148 2.548598 4.026900 1.416860 4.219065 4.857312 6.168674 2.444853 3.910146 0.000000 5.016068 7.260200 5.883392 3.182078 3.817569 2.562196 4.802739 1.418652 4.007211 4.170069 5.702251 2.440494 5.298776 0.000000 3.322063 2.405472 2.448699 3.506706 4.866731 3.682101 5.569956 4.955035 2.608023 1.426963 5.244856 6.174829 6.921518 5.251728 0.000000 3.188906 4.844605 4.370835 3.319405 4.600173 3.655627 5.827086 4.309044 2.502391 1.417212 6.090377 5.721539 7.019306 3.944521 2.444650 0.000000 5.348544 6.342221 4.210503 4.400802 3.857917 4.644262 2.453834 5.559193 5.109464 6.200863 1.412514 5.479900 2.817981 6.844129 6.388942 7.441204 0.000000 6.991352 8.923743 7.260954 4.769619 4.780315 3.859161 5.023355 2.459909 6.025506 6.502759 6.016211 1.414228 4.798227 2.822150 7.383461 6.618726 6.700452 0.000000 6.263271 8.335468 6.077528 4.904930 3.853655 5.062557 2.459965 5.324819 5.991083 7.254894 2.829252 4.801102 1.413850 6.518517 7.828151 8.222918 2.444230 5.641060 0.000000 6.289680 8.640356 7.269196 4.491065 4.869240 3.861679 5.771269 2.459356 5.362084 5.540338 6.807062 2.821740 5.983558 1.411497 6.627204 5.155271 7.854916 2.445078 7.159911 0.000000 4.539836 2.741895 3.690057 4.787389 6.197685 4.781985 6.954445 5.882382 3.889553 2.466988 6.637296 7.128319 8.281619 5.973329 1.420786 2.815550 7.739211 8.238036 9.192416 7.258144 0.000000 4.444034 5.018793 5.164625 4.646349 5.984594 4.753524 7.153966 5.341285 3.817836 2.463509 7.315545 6.729652 8.354497 4.858330 2.829214 1.411037 8.619050 7.550773 9.520848 5.938943 2.438455 0.000000 6.348464 7.701517 5.544395 5.183959 4.369085 5.324760 2.843629 5.913070 6.099120 7.272381 2.455172 5.520305 2.448609 7.207549 7.601325 8.410605 1.415263 6.543851 1.413783 8.018642 8.955809 9.642064 0.000000 7.176331 9.392406 7.872683 5.151522 5.282122 4.372957 5.868789 2.845530 6.240780 6.574034 6.945390 2.449699 5.771881 2.449611 7.580975 6.385185 7.796694 1.413288 6.779915 1.415468 8.298272 7.214597 7.732043 0.000000 5.002543 4.147410 4.893729 5.253356 6.672064 5.234414 7.645788 6.050771 4.365654 2.853227 7.553511 7.375605 8.918734 5.808163 2.457502 2.447979 8.752512 8.314366 9.958727 6.957473 1.407760 1.414619 9.888120 8.135527 0.000000 3.609992 1.403591 1.254955 3.730070 4.885341 3.903347 5.194157 5.374266 3.038223 2.524916 4.512887 6.385311 6.554735 6.008114 1.486320 3.811351 5.454319 7.720147 7.238961 7.408360 2.515240 4.315385 6.769218 8.168506 3.811929 0.000000 2.243692 6.379148 4.297853 2.074147 1.105797 3.424032 2.171644 4.059235 2.451079 3.962070 2.963631 4.770178 3.172312 4.580807 4.995922 4.669428 4.251574 5.785778 4.402456 5.626924 6.328425 6.069973 4.840760 6.161970 6.785770 5.031644 0.000000 3.572453 7.186009 5.107061 2.115816 1.106451 2.825670 2.166897 2.788756 3.191183 4.451668 3.457555 3.259652 2.629338 3.318328 5.595801 4.911967 4.616821 4.089811 4.039547 4.133571 6.838611 6.285230 4.855117 4.470499 7.135252 5.793919 1.791849 0.000000 3.857945 4.530672 3.285146 2.098232 3.441187 1.103216 4.060952 2.172228 2.587837 2.397001 4.236469 3.308854 5.090749 2.829440 2.911454 3.054258 5.366071 4.514032 6.069744 4.172920 3.836514 3.938646 6.191170 4.863103 4.271559 3.342332 4.171615 3.799285 0.000000 4.241453 5.120564 3.293461 2.109918 2.798938 1.106605 2.761140 2.166619 3.173011 3.683590 2.892932 2.626731 3.624228 3.461071 4.112387 4.597341 3.827392 4.036868 4.414217 4.622415 5.260574 5.638293 4.503006 4.855028 5.925079 3.937807 3.756348 3.236123 1.781189 0.000000 3.358642 4.572777 2.287895 2.777881 2.767837 3.358578 2.178780 4.646924 3.100563 4.133769 1.094828 5.128231 3.437048 5.734029 4.323804 5.435247 2.179613 6.487392 3.924027 6.974171 5.713110 6.587292 3.447053 7.301717 6.707272 3.497151 3.001214 3.815797 3.855192 2.881362 0.000000 6.056512 7.440355 5.622512 3.746498 3.747411 2.751015 3.478634 2.175747 5.082002 5.704815 4.158719 1.097003 3.399816 3.434496 6.339780 6.279514 4.688135 2.179945 4.040458 3.918716 7.377075 7.314577 4.644959 3.442932 7.814496 6.292840 4.850956 3.516275 3.570664 2.361683 4.678062 0.000000 5.484491 8.532665 6.268239 3.995623 2.744378 4.288727 2.178179 4.116749 5.187985 6.494859 3.439310 3.713307 1.097739 5.001894 7.412620 7.153777 3.915694 4.328214 2.178733 5.473256 8.731413 8.504111 3.442008 5.181060 9.216937 7.238335 3.356358 2.367035 5.389697 4.099234 4.343512 3.426535 0.000000 4.503216 6.823290 5.647866 3.088819 3.961021 2.763317 5.153666 2.178277 3.537236 3.467771 5.951749 3.434257 5.863488 1.096395 4.628198 2.981002 7.206930 3.918536 7.140091 2.176008 5.241167 3.861862 7.735640 3.441952 4.926513 5.592567 4.524476 3.622211 2.738335 3.822342 5.799654 4.340204 5.639155 0.000000 3.208352 5.826897 5.055318 3.281028 4.337949 3.762217 5.724014 4.110072 2.663480 2.170877 6.227222 5.509830 6.799705 3.503364 3.435789 1.095584 7.618846 6.258870 8.097428 4.586255 3.910584 2.174938 8.458915 5.877619 3.439396 4.691721 4.357037 4.441506 3.422139 4.807949 5.716842 6.186436 6.776732 2.475519 0.000000 5.801190 6.043451 4.139726 5.076406 4.734193 5.281535 3.444000 6.343835 5.597010 6.544502 2.173664 6.325726 3.914124 7.640250 6.502343 7.871368 1.096154 7.593114 3.438450 8.718045 7.792182 8.957243 2.179976 8.701496 8.925014 5.370271 5.045928 5.584216 5.843439 4.414548 2.504556 5.503793 5.011828 7.936920 8.176740 0.000000 7.895558 9.711520 7.998976 5.648991 5.506650 4.731994 5.506520 3.449460 6.958870 7.497584 6.469588 2.178012 5.030810 3.917918 8.320146 7.684474 6.954253 1.095778 5.649439 3.439866 9.198766 8.617807 6.595599 2.179374 9.334942 8.541814 6.525320 4.818097 5.426388 4.714725 7.063393 2.507298 4.533430 5.014305 7.341738 7.847751 0.000000 7.246710 9.409280 7.161197 5.838248 4.725651 5.923397 3.450176 5.972639 6.978560 8.247187 3.925349 5.251058 2.178423 7.112609 8.867704 9.148027 3.439927 5.862384 1.096110 7.575868 10.219401 10.453184 2.180653 7.022170 10.942721 8.312930 5.268888 4.719046 6.958736 5.297971 5.020114 4.496245 2.505900 7.825537 8.954534 4.347594 5.684049 0.000000 6.769738 9.246885 8.015047 5.230802 5.647415 4.737872 6.687407 3.450334 5.919313 5.970123 7.741816 3.917746 6.933548 2.176980 7.100800 5.333514 8.848083 3.438745 8.156521 1.096011 7.592674 5.969310 9.040726 2.179955 7.093755 8.038456 6.277908 4.888026 4.918775 5.591478 7.848141 5.014724 6.367554 2.504763 4.656312 9.708999 4.346628 8.560977 0.000000 5.364496 2.342583 3.948981 5.628903 7.014108 5.544565 7.615536 6.711643 4.766949 3.447227 7.125298 7.875928 8.949616 6.911022 2.167406 3.908393 8.100347 9.024178 9.747683 8.192440 1.093045 3.436375 9.371235 9.167803 2.180092 2.701960 7.155345 7.724358 4.586305 5.862103 6.154384 8.024950 9.486725 6.242577 5.003298 8.011372 9.937709 10.790453 8.563100 0.000000 5.229349 6.084539 6.241948 5.425137 6.687967 5.510836 7.949958 5.859972 4.672507 3.450418 8.235324 7.233950 9.081785 5.131342 3.924602 2.173383 9.564553 7.889754 10.306453 6.015518 3.433522 1.095432 10.526840 7.363108 2.181815 5.410807 6.756161 6.847293 4.746654 6.467640 7.562983 7.932731 9.123667 4.081967 2.499644 9.958483 8.971347 11.194876 5.845397 4.347658 0.000000 7.376440 8.393019 6.344691 6.252134 5.464978 6.319377 3.939639 6.887583 7.142500 8.274108 3.447980 6.386704 3.443173 8.210905 8.509051 9.446295 2.183447 7.345134 2.181598 8.977160 9.838270 10.648672 1.096014 8.596740 10.827930 7.575827 5.912511 5.930474 7.146718 5.429723 4.352228 5.437668 4.348722 8.774996 9.530059 2.514353 7.275762 2.515208 10.017389 10.179644 11.553600 0.000000 8.184943 10.466769 8.968431 6.216489 6.269432 5.468733 6.834019 3.941316 7.287858 7.606242 7.954611 3.443906 6.604815 3.442800 8.628983 7.323404 8.753814 2.181164 7.555631 2.182299 9.293011 8.087911 8.583652 1.095787 9.048709 9.252629 7.111700 5.386576 5.937562 5.929661 8.358090 4.349550 5.915189 4.347035 6.757109 9.680290 2.513879 7.674848 2.512472 10.167199 8.134714 9.403948 0.000000 6.061256 4.773532 5.838617 6.333171 7.758649 6.235978 8.725062 6.977875 5.459298 3.948024 8.607261 8.276514 9.989378 6.658639 3.448866 3.441873 9.775659 9.152087 11.016186 7.715997 2.174017 2.183009 10.923203 8.907025 1.094797 4.687904 7.874965 8.195720 5.231321 6.906043 7.746615 8.737102 10.280499 5.770569 4.345982 9.904532 10.165674 11.996400 7.764678 2.516717 2.519161 11.843935 9.769084 0.000000 5.286570 0.994613 2.370682 5.499576 6.479798 5.563342 6.445292 7.048428 4.905912 4.468224 5.421819 7.878272 7.729969 7.821722 3.258198 5.689106 5.963028 9.250222 8.121900 9.199916 3.730928 5.969496 7.339979 9.845570 5.137893 1.962235 6.603568 7.464411 5.038420 5.309316 4.416092 7.590717 8.570634 7.484379 6.620002 5.511631 9.962568 9.189378 9.881661 3.298670 7.045715 7.932957 10.929123 5.760019 0.000000 C22H19NO3 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 0 326.24029999999976 AuxInfo=1/0/N:23,24,17,19,18,20,22,25,11,13,12,14,16,21,5,6,7,8,10,15,9,26,4,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,26.1/rA:45O1OO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s4;s9;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s21s22;s2s3s15;s5;s5;s6;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476122 0.1679271 0.1146950 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= 18915 NPrTT= 97623 LenC2= 16344 LenP2D= 50898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1128.27900427176 -1127.93102138390 0.347982887862 -1128.42056384938 -0.489542465482 -1128.50549332354 -0.084929474157 -1128.68175563509 -0.176262311555 -1128.71027347250 -0.028517837410 -1128.71816513071 -0.007891658211 -1128.72020170691 -0.002036576195 -1128.72041002216 -0.000208315254 -1128.72042397798 -0.000013955812 -1128.72043580981 -0.000011831836 -1128.72044517781 -0.000009367999 -1128.72043895038 0.000006227430 -1128.72044728279 -0.000008332408 -1128.72044763564 -0.000000352854 -1128.72044765074 -0.000000015097 -1128.72044765095 -0.000000000211 -1128.72044765104 -0.000000000091 -1128.72044765109 -0.000000000049 -1128.72044765 19 1.123077140314e+03 -7.041782875076e+03 2.583933530219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 5.83D+02 8.96D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.70D+02 2.63D+00. 135 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 7.87D-01 9.23D-02. 135 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.46D-04 1.67D-03. 109 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.23D-07 2.51D-05. 13 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.02D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.54D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.563 -10.433 271.020 -6.224 37.245 160.885 566.849 -18.547 515.272 -17.603 97.084 327.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8525.100S 2018-03-14T02:38:33.000+01:00 -18.81924 -18.77518 -18.73222 -14.03393 -10.04858 -10.00185 -9.94524 -9.94431 -9.93925 -9.93168 -9.92921 -9.92812 -9.92693 -9.92670 -9.92057 -9.91253 -9.91204 -9.91156 -9.91077 -9.90963 -9.90892 -9.90138 -9.90009 -9.89966 -9.89860 -9.89096 -1.02612 -0.94736 -0.94293 -0.85708 -0.80423 -0.78169 -0.76943 -0.71862 -0.71104 -0.70496 -0.68782 -0.67947 -0.66639 -0.63608 -0.62901 -0.61195 -0.57443 -0.55755 -0.55151 -0.53877 -0.53730 -0.52667 -0.50192 -0.48745 -0.47254 -0.46336 -0.45253 -0.43681 -0.43443 -0.42384 -0.42105 -0.41751 -0.40911 -0.40791 -0.40105 -0.39991 -0.38853 -0.38199 -0.37725 -0.36669 -0.36487 -0.36006 -0.35395 -0.34955 -0.34720 -0.34083 -0.33772 -0.32769 -0.32338 -0.32126 -0.31050 -0.30735 -0.30248 -0.29622 -0.28928 -0.28521 -0.25346 -0.25132 -0.24359 -0.23265 -0.22911 -0.21927 -0.21810 -0.20336 -0.19891 -0.10168 -0.06098 -0.04749 -0.04370 -0.03279 -0.03134 -0.02235 -0.01103 0.03138 0.07417 0.08050 0.08700 0.09273 0.09632 0.10339 0.10468 0.11100 0.11496 0.11843 0.12297 0.12642 0.12983 0.13295 0.13494 0.13968 0.14239 0.14854 0.15492 0.15943 0.16211 0.16623 0.16858 0.17747 0.18606 0.19279 0.19853 0.20357 0.20635 0.21377 0.22180 0.22950 0.23846 0.24242 0.24760 0.24931 0.25633 0.26394 0.26611 0.27192 0.27345 0.27659 0.27907 0.28182 0.29057 0.29660 0.29748 0.30982 0.31187 0.32036 0.32431 0.33057 0.33535 0.33896 0.34533 0.34858 0.35711 0.35870 0.36095 0.36428 0.37041 0.37247 0.37457 0.37836 0.37877 0.38610 0.38836 0.39081 0.39154 0.40043 0.40267 0.40947 0.41470 0.41980 0.42432 0.42502 0.42869 0.43241 0.43597 0.45096 0.45625 0.46224 0.46758 0.47264 0.47558 0.48043 0.48369 0.49714 0.50480 0.50811 0.51629 0.52099 0.53383 0.55209 0.55815 0.56462 0.57217 0.59778 0.60298 0.60796 0.61579 0.62039 0.62573 0.63113 0.63517 0.64891 0.65168 0.65653 0.66313 0.67193 0.67363 0.68251 0.69332 0.71068 0.71742 0.73053 0.73352 0.74919 0.76138 0.77105 0.80076 0.81142 0.82620 0.83055 0.84921 0.88533 0.89718 0.90318 0.90757 0.91644 0.92015 0.93294 0.93626 0.95201 0.96701 0.97383 0.99073 0.99963 1.01437 1.01682 1.02833 1.04295 1.05116 1.07474 1.07728 1.08186 1.11251 1.11755 1.12772 1.14057 1.14734 1.15775 1.17948 1.19164 1.21018 1.21275 1.22247 1.25860 1.27975 1.31919 1.31973 1.35793 1.36696 1.41202 1.44899 1.47589 1.50279 1.52962 1.54879 1.64364 1.73486 1.77641 22.27301 22.32017 22.33554 22.47694 22.53367 22.54391 22.54892 22.55434 22.55957 22.56977 22.58572 22.62087 22.63975 22.65939 22.66533 22.67645 22.68432 22.69792 22.70536 22.76996 22.77864 22.79628 31.51109 41.46142 41.55309 41.58226 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 O O O 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 -0.254640 -0.438528 -0.247528 -0.116845 -0.540529 -0.549222 0.497694 0.508073 0.128286 0.214247 -0.386418 -0.417848 -0.439023 -0.362558 0.090269 -0.344026 -0.244507 -0.228453 -0.230409 -0.236260 -0.330719 -0.228614 -0.247036 -0.239110 -0.225518 0.102142 0.272972 0.236584 0.237365 0.254390 0.299554 0.243468 0.230881 0.234399 0.250317 0.225974 0.229625 0.224469 0.225663 0.281107 0.238865 0.225984 0.229964 0.238415 0.387089 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.254640 -0.051439 -0.247528 -0.116845 -0.030973 -0.057467 0.497694 0.508073 0.128286 0.214247 -0.086864 -0.174380 -0.208142 -0.128159 0.090269 -0.093709 -0.018533 0.001173 -0.005941 -0.010597 -0.049612 0.010250 -0.021052 -0.009146 0.012897 0.102142 0.00000 -2.51945564e-01 1.11261262e+00 -1.29143956e+00 3.11563332e+02 -1.04325488e+01 2.71020477e+02 -6.22391516e+00 3.72453950e+01 1.60885027e+02 -7.6128 -0.0004 0.0004 0.0008 2.3599 8.6582 18.8288 23.0163 29.2549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7438 22.9515 28.9619 34.5237 39.2481 54.6059 62.3059 69.9374 91.8116 105.6308 128.9545 141.7534 191.7926 213.5627 222.5730 231.7158 257.4024 313.8686 328.3638 357.6045 370.2471 385.7460 403.0760 406.6303 415.7007 435.6889 464.4353 480.6655 510.9965 556.1657 589.9771 592.5985 598.7852 611.8828 616.5937 617.1269 640.9305 689.3836 701.0564 705.0384 707.4209 713.5233 743.9221 761.1951 771.1237 784.1922 795.4596 806.0350 815.8535 853.8354 863.4020 891.8783 900.5899 918.3913 930.0277 953.4456 976.1043 977.5272 984.1886 988.3702 989.9123 991.7446 997.5416 1003.8128 1004.9216 1006.4417 1025.8843 1027.5503 1042.7873 1080.6526 1087.8423 1104.3717 1141.5636 1160.6171 1163.0310 1171.1996 1172.2415 1179.7401 1187.4606 1193.7846 1211.4687 1212.5844 1234.5905 1264.3340 1274.3456 1320.1856 1322.1262 1325.8858 1348.2348 1359.7860 1377.9728 1382.6238 1386.0954 1407.9944 1429.2055 1440.9408 1444.0245 1461.0326 1469.0589 1479.0021 1484.7268 1487.4624 1558.1201 1575.0935 1594.1466 1595.2110 1602.6662 1613.9648 1614.6025 1638.3319 2992.5159 2996.7337 3048.8343 3065.4744 3111.4072 3120.5145 3123.6164 3124.2088 3132.6189 3136.0553 3137.8079 3146.4365 3146.9232 3154.8754 3162.6560 3163.4360 3165.8604 3182.3144 3532.0705 4.2065 5.7499 5.0809 5.1750 5.0437 6.0996 5.4715 9.8151 4.6519 4.6301 6.0811 5.9598 4.5879 5.3213 5.4580 4.9981 4.7545 5.0194 4.6569 4.7083 2.0899 5.3030 2.8055 2.8434 3.3307 3.0219 3.4261 4.4783 5.7372 4.3290 1.8221 2.5347 3.8094 4.0291 6.1997 6.1031 5.2638 3.9594 4.1745 2.5199 2.1597 2.6668 1.7990 2.6087 2.3639 2.8950 2.3917 3.6905 3.6862 1.2522 1.2527 1.9834 1.6139 1.4340 1.7663 1.8512 1.4153 1.4127 1.4138 2.1903 5.3192 4.8885 1.3494 1.4075 1.6925 3.0271 2.2246 2.2460 2.3521 1.7262 1.5931 1.9669 1.7187 3.0916 1.7913 1.0552 1.0578 1.0745 1.1173 1.1410 2.6072 2.7294 1.6756 1.5532 1.4926 1.9009 1.6560 1.3800 1.3293 1.4779 9.7133 6.1021 4.4921 2.7727 2.3097 2.1078 2.0633 1.1527 1.1777 2.7591 2.0763 2.1220 8.5053 7.0925 6.0221 6.0178 6.2228 6.0597 5.8201 8.5693 1.0594 1.0634 1.1015 1.0977 1.0869 1.0850 1.0876 1.0870 1.0865 1.0917 1.0929 1.0962 1.0913 1.0967 1.0963 1.1015 1.0986 1.0972 1.0642 0.0009 0.0018 0.0025 0.0036 0.0046 0.0107 0.0125 0.0283 0.0231 0.0304 0.0596 0.0706 0.0994 0.1430 0.1593 0.1581 0.1856 0.2913 0.2958 0.3547 0.1688 0.4649 0.2686 0.2770 0.3391 0.3380 0.4354 0.6096 0.8826 0.7889 0.3737 0.5244 0.8047 0.8888 1.3887 1.3695 1.2740 1.1087 1.2088 0.7380 0.6368 0.7999 0.5866 0.8906 0.8282 1.0489 0.8916 1.4127 1.4456 0.5379 0.5502 0.9296 0.7712 0.7126 0.9001 0.9915 0.7945 0.7954 0.8068 1.2606 3.0711 2.8328 0.7911 0.8356 1.0070 1.8065 1.3794 1.3972 1.5069 1.1877 1.1108 1.4134 1.3196 2.4537 1.4276 0.8528 0.8565 0.8811 0.9282 0.9581 2.2545 2.3646 1.5048 1.4628 1.4281 1.9520 1.7056 1.4293 1.4237 1.6101 10.8667 6.8728 5.0849 3.2386 2.7797 2.5785 2.5349 1.4497 1.4975 3.5559 2.6967 2.7663 12.1658 10.3672 9.0169 9.0224 9.4171 9.3001 8.9395 13.5518 5.5894 5.6265 6.0325 6.0778 6.1997 6.2251 6.2520 6.2511 6.2822 6.3257 6.3398 6.3939 6.3677 6.4314 6.4607 6.4946 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