Gaussian 09 GINC-KIMIK2034 CBGUSER 000253912 EM64L-G09RevD.01 14-Feb-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 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27842.inp" -scrdir="/scratch/" chk=000253912.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 000253912 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 12 15 5 6 9 12 15 42 7 22 23 8 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 16 17 18 19 43 20 44 21 45 21 46 47 1.2077 1.2056 1.5021 1.501 1.4923 1.4232 1.4293 1.0346 1.5383 1.1108 1.1125 1.5364 1.1112 1.1148 1.5339 1.108 1.108 1.5347 1.1077 1.1087 1.5361 1.114 1.115 1.5267 1.1079 1.108 1.5267 1.1079 1.1075 1.0961 1.0962 1.0963 1.0972 1.0956 1.096 1.5018 1.4006 1.401 1.3976 1.0904 1.3978 1.0915 1.3993 1.089 1.3988 1.0893 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 12 12 15 3 3 3 7 7 22 3 3 3 8 8 24 5 5 5 10 10 26 6 6 6 11 11 28 3 3 3 12 12 30 7 7 7 13 13 32 8 8 8 14 14 34 1 1 4 10 10 10 36 36 37 11 11 11 39 39 40 2 2 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 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 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 15 42 42 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 4 9 9 36 37 38 37 38 38 39 40 41 40 41 41 4 16 16 17 18 18 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 111.3343 111.1385 111.7939 126.3535 115.9069 117.6226 109.0027 112.7915 108.8589 110.4193 109.1799 106.5035 110.4547 112.7073 107.4557 110.1641 109.3542 106.5497 111.0643 109.6686 110.2474 110.2864 110.1257 105.2951 110.9787 109.9151 110.5952 110.0854 109.6151 105.5125 110.4366 111.5926 113.7774 107.3426 107.6216 105.7338 111.5088 110.0538 110.011 109.6378 109.5933 105.8797 111.4021 109.9675 110.0913 109.5776 109.6771 105.9794 123.6594 121.3948 114.9242 111.7212 111.1672 111.6644 107.3562 107.3536 107.3382 111.6039 111.2771 111.756 107.359 107.1157 107.484 123.2643 124.333 112.3688 120.8498 118.6119 120.503 119.5911 120.3114 120.0946 119.6106 119.9782 120.4086 120.0767 119.8978 120.0252 120.0506 119.8677 120.0805 120.1641 119.9141 119.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 15 15 42 42 12 12 42 42 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 2 2 4 4 15 15 18 18 15 15 17 17 16 16 43 43 16 16 44 44 17 17 45 45 18 18 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 12 30 31 12 30 31 1 9 1 9 2 16 2 16 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 4 1 4 1 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 47 76.8933 -46.1281 -164.1064 -157.7723 79.2063 -38.772 -166.0776 70.2186 -46.8638 68.954 -54.7498 -171.8322 142.0996 22.7859 -96.7557 -92.8234 147.8629 28.3212 6.4222 -171.9075 -169.5284 12.1419 9.9447 -172.0934 -174.1665 3.7954 177.0532 54.8971 -60.5978 -58.518 179.326 63.831 58.2533 -63.9028 -179.3977 170.2988 48.2858 -67.8196 -64.5407 173.4463 57.3409 52.2421 -69.7709 174.1237 179.8013 57.904 -58.3873 -58.4024 179.7003 63.409 57.3817 -64.5156 179.1931 178.7381 57.0482 -59.3608 -59.3482 178.9618 62.5529 56.286 -65.4039 178.1871 142.1504 -39.4783 -95.9934 82.3779 17.4136 -164.2151 -60.2948 179.7976 59.9513 61.8426 -58.0649 -177.9112 177.6524 57.7449 -62.1014 -59.4634 -179.37 60.4608 62.4526 -57.4541 -177.6233 178.396 58.4893 -61.6799 -123.4126 54.4398 58.6511 -123.4965 178.2592 -1.1142 0.4474 -178.926 -178.6048 0.8079 -0.7446 178.668 0.0951 -179.7055 179.4699 -0.3307 0.4995 -179.9065 -178.9107 0.6834 -0.3373 179.9369 179.4631 -0.2628 0.0378 179.7637 -179.5553 0.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13886 LenP2D= 42485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.99D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00210 0.00237 0.00302 0.00317 0.00319 0.00411 0.00414 0.00537 0.00674 0.00883 0.01175 0.01343 0.01752 0.02023 0.02091 0.02099 0.02103 0.02104 0.02109 0.02111 0.02156 0.02180 0.03511 0.03520 0.03531 0.03536 0.03718 0.03896 0.04420 0.04695 0.04735 0.04808 0.04831 0.04842 0.04886 0.05449 0.05477 0.05501 0.05508 0.05547 0.05566 0.05944 0.06445 0.08280 0.08283 0.08333 0.08362 0.09455 0.09629 0.10232 0.12108 0.12143 0.12221 0.12232 0.12871 0.13049 0.14521 0.15138 0.15675 0.15964 0.15975 0.15995 0.15999 0.16000 0.16001 0.16013 0.16018 0.16056 0.16140 0.19156 0.19806 0.21136 0.21747 0.21850 0.21917 0.21994 0.22093 0.22646 0.23086 0.23478 0.23634 0.23949 0.24868 0.25572 0.26433 0.27618 0.28895 0.29055 0.29103 0.29421 0.29692 0.29916 0.30480 0.31933 0.32196 0.32254 0.32360 0.32547 0.32566 0.32770 0.32807 0.32810 0.32822 0.32838 0.32878 0.32886 0.33028 0.33588 0.33993 0.34102 0.34122 0.34132 0.34156 0.34217 0.34528 0.34738 0.34863 0.34902 0.34921 0.34948 0.36263 0.37431 0.40653 0.40946 0.41723 0.42086 0.44050 0.45525 0.45914 0.46302 0.47535 0.52461 0.84699 1.00726 RFO step: Lambda=-1.81244777D-08. 1 2 3 0.00213921 0.00000259 0.00000000 0.00000178 0.00000010 0.00000010 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 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.36886 2.38140 2.83174 2.82293 2.80979 2.65457 2.66580 1.96861 2.91446 2.11018 2.09203 2.91523 2.11040 2.08825 2.92270 2.09464 2.09500 2.92154 2.09505 2.09558 2.93374 2.09845 2.08933 2.91732 2.09610 2.09528 2.91747 2.09596 2.09634 2.09085 2.08835 2.09012 2.09020 2.08846 2.09036 2.85835 2.68547 2.68246 2.66860 2.07234 2.66273 2.06931 2.67231 2.07032 2.67473 2.06988 2.07054 1.97815 1.94880 1.97643 2.25610 1.90078 2.12543 1.97986 1.93171 1.87580 1.91722 1.89398 1.86058 1.97682 1.93311 1.88106 1.91354 1.89566 1.85926 1.95804 1.90133 1.92816 1.91266 1.90112 1.85994 1.96005 1.89895 1.92639 1.91678 1.90160 1.85728 1.96706 1.97898 1.91363 1.87432 1.85912 1.86411 1.96417 1.90907 1.90760 1.91191 1.91164 1.85630 1.96710 1.90711 1.90882 1.91034 1.91194 1.85516 2.22687 2.12916 1.92662 1.93811 1.94365 1.93708 1.88115 1.87981 1.88138 1.93791 1.94399 1.93898 1.88077 1.87817 1.88124 2.15091 2.12541 2.00676 2.16849 2.03622 2.07844 2.09897 2.11691 2.06700 2.10499 2.05660 2.12158 2.09851 2.09048 2.09418 2.09514 2.09265 2.09539 2.09028 2.09525 2.09764 1.30620 -0.85799 -2.88330 -2.71979 1.39921 -0.62610 -2.69789 1.42713 -0.60040 1.34223 -0.81593 -2.84346 1.49159 -0.64246 -2.72401 -2.53349 1.61565 -0.46590 0.02429 3.13100 3.12071 -0.05576 0.06419 -3.09249 -3.02713 0.09938 -3.14052 1.02184 -1.01561 -0.96846 -3.08929 1.15645 1.05935 -1.06147 -3.09892 -3.09706 1.06043 -0.97141 -0.92821 -3.05390 1.19745 1.09696 -1.02874 -3.06057 -3.13383 1.02000 -1.00585 -1.01950 3.13433 1.10847 1.00906 -1.12029 3.13704 -3.12147 1.03378 -0.99028 -1.00597 -3.13390 1.12522 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0.00000 0.00000 0.00000 -0.00015 0.00002 0.00003 0.00009 -0.00003 -0.00005 0.00004 -0.00004 0.00001 -0.00004 0.00002 0.00001 0.00017 -0.00001 -0.00008 -0.00002 -0.00008 0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00014 0.00003 0.00015 -0.00004 -0.00006 0.00007 0.00001 -0.00014 0.00012 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00012 0.00011 -0.00001 0.00004 0.00004 -0.00103 -0.00111 -0.00108 -0.00095 -0.00103 -0.00100 0.00126 0.00136 0.00136 0.00110 0.00119 0.00119 -0.00050 -0.00048 -0.00025 -0.00023 -0.00130 -0.00104 -0.00158 -0.00132 0.00002 0.00008 0.00000 -0.00003 0.00002 -0.00006 -0.00003 0.00002 -0.00006 -0.00123 -0.00110 -0.00129 -0.00114 -0.00102 -0.00120 -0.00118 -0.00106 -0.00124 0.00004 0.00004 0.00005 0.00001 0.00001 0.00002 0.00005 0.00005 0.00006 -0.00088 -0.00087 -0.00090 -0.00096 -0.00095 -0.00098 -0.00094 -0.00093 -0.00096 -0.00024 -0.00026 -0.00041 -0.00043 -0.00040 -0.00042 0.00012 0.00013 0.00013 0.00010 0.00011 0.00011 0.00013 0.00014 0.00014 -0.00044 -0.00045 -0.00046 -0.00043 -0.00044 -0.00045 -0.00039 -0.00040 -0.00041 -0.00059 -0.00077 -0.00085 -0.00103 -0.00023 -0.00029 -0.00005 -0.00011 0.00013 0.00012 -0.00004 -0.00005 0.00008 0.00006 0.00014 0.00012 0.00009 0.00010 0.00010 0.00010 -0.00003 -0.00001 -0.00001 0.00001 -0.00006 -0.00007 -0.00006 -0.00008 2.36886 2.38140 2.83171 2.82283 2.80977 2.65456 2.66578 1.96858 2.91444 2.11018 2.09202 2.91525 2.11043 2.08828 2.92273 2.09464 2.09499 2.92157 2.09504 2.09557 2.93379 2.09844 2.08932 2.91731 2.09610 2.09528 2.91748 2.09597 2.09633 2.09085 2.08835 2.09013 2.09020 2.08846 2.09036 2.85837 2.68550 2.68245 2.66859 2.07235 2.66276 2.06930 2.67232 2.07033 2.67473 2.06989 2.07055 1.97801 1.94882 1.97646 2.25619 1.90075 2.12538 1.97990 1.93167 1.87581 1.91717 1.89400 1.86059 1.97699 1.93310 1.88098 1.91351 1.89558 1.85928 1.95798 1.90135 1.92819 1.91264 1.90111 1.85998 1.95991 1.89898 1.92654 1.91674 1.90154 1.85735 1.96708 1.97884 1.91374 1.87432 1.85912 1.86412 1.96419 1.90905 1.90758 1.91192 1.91166 1.85632 1.96707 1.90714 1.90879 1.91033 1.91196 1.85519 2.22689 2.12916 1.92660 1.93810 1.94364 1.93709 1.88115 1.87981 1.88138 1.93789 1.94400 1.93898 1.88078 1.87817 1.88124 2.15094 2.12540 2.00675 2.16849 2.03623 2.07842 2.09898 2.11693 2.06696 2.10499 2.05663 2.12155 2.09850 2.09048 2.09419 2.09515 2.09265 2.09538 2.09028 2.09526 2.09763 1.30625 -0.85788 -2.88319 -2.71980 1.39925 -0.62606 -2.69892 1.42602 -0.60148 1.34128 -0.81696 -2.84446 1.49285 -0.64110 -2.72265 -2.53239 1.61684 -0.46471 0.02379 3.13052 3.12046 -0.05599 0.06289 -3.09353 -3.02871 0.09806 -3.14050 1.02192 -1.01561 -0.96850 -3.08927 1.15639 1.05932 -1.06145 -3.09898 -3.09829 1.05932 -0.97269 -0.92935 -3.05492 1.19625 1.09578 -1.02979 -3.06181 -3.13379 1.02004 -1.00581 -1.01950 3.13434 1.10849 1.00911 -1.12024 3.13709 -3.12235 1.03292 -0.99118 -1.00694 -3.13485 1.12423 1.02105 -1.10687 -3.13097 -2.87993 0.29423 -0.68820 2.48596 1.30388 -1.80515 -1.04944 3.13720 1.04105 1.07828 -1.01826 -3.11441 3.10807 1.01153 -1.08463 -1.04237 -3.13855 1.04715 1.08374 -1.01244 -3.10993 3.11143 1.01526 -1.08223 -2.95792 0.17388 0.19826 -2.95313 3.13726 0.02313 0.00569 -3.10845 3.14140 -0.00471 -0.00946 3.12762 0.00254 -3.13300 3.11745 -0.01809 0.00498 -3.13820 -3.13193 0.00808 -0.00709 3.14061 3.12843 -0.00705 0.00335 3.13882 -3.13666 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.009241 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.702845e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 12 15 5 6 9 12 15 42 7 22 23 8 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 41 16 17 18 19 43 20 44 21 45 21 46 47 1.2535 1.2602 1.4985 1.4938 1.4869 1.4047 1.4107 1.0417 1.5423 1.1167 1.1071 1.5427 1.1168 1.1051 1.5466 1.1084 1.1086 1.546 1.1087 1.1089 1.5525 1.1105 1.1056 1.5438 1.1092 1.1088 1.5439 1.1091 1.1093 1.1064 1.1051 1.106 1.1061 1.1052 1.1062 1.5126 1.4211 1.4195 1.4122 1.0966 1.4091 1.095 1.4141 1.0956 1.4154 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 6 12 12 15 3 3 3 7 7 22 3 3 3 8 8 24 5 5 5 10 10 26 6 6 6 11 11 28 3 3 3 12 12 30 7 7 7 13 13 32 8 8 8 14 14 34 1 1 4 10 10 10 36 36 37 11 11 11 39 39 40 2 2 4 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 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 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 15 42 42 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 4 9 9 36 37 38 37 38 38 39 40 41 40 41 41 4 16 16 17 18 18 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 113.3398 111.6578 113.2414 129.265 108.9064 121.7782 113.4377 110.6787 107.4755 109.8483 108.5173 106.6032 113.2637 110.7593 107.7767 109.6375 108.6133 106.5279 112.1876 108.9383 110.4755 109.5873 108.9259 106.5666 112.3026 108.8018 110.3738 109.8236 108.9536 106.4146 112.7043 113.3872 109.6428 107.3907 106.5194 106.8058 112.5389 109.3817 109.2977 109.5447 109.5291 106.3582 112.7066 109.2691 109.3676 109.4547 109.5459 106.2927 127.5902 121.992 110.3873 111.0454 111.3631 110.9865 107.7818 107.7051 107.7954 111.0338 111.3824 111.0952 107.7601 107.6113 107.7872 123.2382 121.7773 114.9786 124.2452 116.6669 119.0857 120.2619 121.2898 118.4301 120.6071 117.8347 121.5576 120.2356 119.7759 119.9877 120.0429 119.9001 120.057 119.7642 120.0489 120.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 15 15 42 42 12 12 42 42 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 3 3 30 30 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 2 2 4 4 15 15 18 18 15 15 17 17 16 16 43 43 16 16 44 44 17 17 45 45 18 18 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 12 30 31 12 30 31 1 9 1 9 2 16 2 16 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 1 4 1 4 1 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 74.8395 -49.1593 -165.2011 -155.8322 80.1689 -35.8729 -154.5779 81.7686 -34.4002 76.9041 -46.7493 -162.9181 85.4618 -36.8102 -156.0741 -145.1583 92.5697 -26.6942 1.3916 179.3933 178.8032 -3.1951 3.6776 -177.1867 -173.4416 5.6941 -179.9384 58.5472 -58.19 -55.4889 -177.0033 66.2596 60.6965 -60.8179 -177.5551 -177.4486 60.7579 -55.6574 -53.1823 -174.9758 68.6088 62.8512 -58.9423 -175.3577 -179.555 58.4419 -57.6311 -58.4132 179.5836 63.5106 57.815 -64.1881 179.7389 -178.8472 59.2314 -56.7391 -57.638 -179.5594 64.4701 58.5556 -63.3658 -179.3364 -164.9941 16.8729 -39.407 142.46 74.7296 -103.4034 -60.1355 179.7409 59.6399 61.7753 -58.3483 -178.4493 178.0719 57.9483 -62.1527 -59.6983 -179.7995 60.0234 62.1182 -57.983 -178.1601 178.2943 58.193 -61.9841 -169.4425 10.0065 11.4078 -169.1432 179.7652 1.3418 0.3287 -178.0948 179.9815 -0.2769 -0.5398 179.2019 0.1408 -179.5112 178.6088 -1.0432 0.28 -179.811 -179.4519 0.4571 -0.405 179.9443 179.2463 -0.4044 0.1954 179.8456 -179.7135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848784 0.000000 3.537071 5.063257 0.000000 2.321519 2.321000 2.809720 0.000000 4.793293 6.212848 1.502080 3.917398 0.000000 4.074140 5.824254 1.501050 3.769474 2.479909 0.000000 5.899302 6.836173 2.475314 4.540314 1.538253 3.105745 0.000000 3.655250 5.173367 2.495149 3.541801 3.823536 1.536450 4.317260 0.000000 2.398135 4.431140 1.492266 2.495589 2.469773 2.478561 3.775926 3.046013 0.000000 7.198496 8.111312 3.843896 5.849788 2.532782 4.486787 1.533856 5.801536 4.961869 0.000000 4.973388 6.443191 3.849574 5.012302 4.976362 2.530720 5.261384 1.534733 4.489357 6.664587 0.000000 1.207692 2.943438 2.487443 1.423234 3.718066 3.301402 4.744263 3.157181 1.536130 6.045945 4.641793 0.000000 8.369356 8.967006 5.004806 6.777835 3.893563 5.480387 2.529975 6.642174 6.257316 1.526717 7.334099 7.186619 0.000000 5.279757 6.396872 5.019748 5.474797 6.295293 3.890429 6.568871 2.529055 5.445078 8.025903 1.526669 5.199163 8.626783 0.000000 2.945953 1.205646 4.211532 1.429340 5.294911 5.050819 5.759306 4.537044 3.867166 7.034811 5.868967 2.545647 7.817092 6.008466 0.000000 4.391959 2.398249 4.846514 2.435661 5.743122 5.675429 5.819773 5.203021 4.891915 7.009559 6.416962 3.806276 7.519744 6.535967 1.501848 0.000000 5.043853 3.487962 4.820281 3.029707 5.715532 5.384750 5.500859 4.827839 5.241875 6.742178 5.827453 4.352516 7.042829 5.914380 2.524798 1.400619 0.000000 5.390236 3.036054 5.958090 3.526254 6.666390 6.935426 6.689435 6.571290 5.918843 7.696145 7.811167 4.860581 8.128831 7.927202 2.496672 1.400960 2.432365 0.000000 6.432891 4.696084 5.912388 4.348141 6.613696 6.454261 6.118588 5.972488 6.489038 7.193883 6.827379 5.704097 7.213847 6.886684 3.802236 2.418362 1.397648 2.801920 0.000000 6.707029 4.373508 6.866492 4.705492 7.444850 7.789474 7.198963 7.448166 7.043543 8.087501 8.578057 6.098492 8.269552 8.672867 3.784099 2.419034 2.802609 1.397806 2.425238 0.000000 7.150753 5.052884 6.846197 5.036570 7.420770 7.579722 6.940182 7.191605 7.289477 7.852648 8.147851 6.452491 7.833702 8.216968 4.291892 2.790546 2.423134 2.422590 1.399266 1.398847 0.000000 5.307831 7.077475 2.187001 4.825712 1.110848 2.676174 2.189186 4.176449 2.925025 2.777094 5.134424 4.370645 4.197477 6.555218 6.239520 6.792330 6.754700 7.743363 7.673127 8.550273 8.518063 0.000000 4.789407 6.052183 2.138757 3.866872 1.112523 3.419390 2.174489 4.628327 2.553423 2.756343 5.912866 3.718937 4.177796 7.148151 5.182511 5.655067 5.859409 6.395125 6.747104 7.211882 7.369660 1.781524 0.000000 4.366611 6.518458 2.185360 4.553108 2.858430 1.111239 3.726250 2.184634 2.738919 4.904892 2.819982 3.786020 6.012210 4.217028 5.867428 6.640662 6.442357 7.884741 7.548406 8.806176 8.657345 2.620708 3.755166 0.000000 5.109122 6.581415 2.121297 4.458300 2.593732 1.114818 2.662320 2.176880 3.417279 3.978672 2.709763 4.247186 4.755270 4.151975 5.687083 6.062224 5.556562 7.297935 6.440582 7.985193 7.607575 2.754884 3.672072 1.784216 0.000000 5.749715 6.222964 2.676345 4.025711 2.177453 3.488794 1.108029 4.394833 3.914915 2.181504 5.437355 4.552935 2.773116 6.576561 5.078949 4.927551 4.569356 5.728473 5.090909 6.145529 5.857949 3.103057 2.532102 4.325116 3.129743 0.000000 6.206879 7.229706 2.731319 4.959258 2.184881 2.790341 1.108041 3.938300 4.185902 2.179462 4.602147 5.114267 2.762571 5.947486 6.155760 6.192854 5.661798 7.191814 6.249208 7.655473 7.229970 2.557865 3.098512 3.418839 1.997730 1.761595 0.000000 3.696884 4.567856 2.656833 3.001618 3.997678 2.178780 4.247953 1.107687 3.309933 5.779462 2.179451 3.074468 6.476012 2.776116 3.813401 4.267322 3.762673 5.651810 4.882943 6.447439 6.125360 4.600898 4.707820 3.099455 2.578077 4.046601 3.935184 0.000000 2.813151 4.678348 2.821438 3.349979 4.255979 2.188230 5.033279 1.108708 2.787767 6.496556 2.174183 2.639479 7.473401 2.744920 4.273330 5.216084 5.094927 6.557676 6.366922 7.584737 7.502779 4.573639 4.889104 2.516077 3.102651 5.098497 4.821216 1.764402 0.000000 2.942588 4.744257 2.165927 2.919465 2.516444 3.392557 3.906612 4.135945 1.113958 4.828294 5.572536 2.149594 6.212588 6.557660 4.213189 5.199188 5.726873 6.017866 6.907240 7.146973 7.537275 2.945759 2.120480 3.565043 4.199972 4.057174 4.558369 4.331256 3.895005 0.000000 2.522990 5.062547 2.193600 3.398971 3.083535 2.593353 4.479745 3.109397 1.115030 5.609692 4.353456 2.154074 6.955584 5.308764 4.679923 5.823681 6.147550 6.893185 7.434546 8.058511 8.294863 3.164977 3.293072 2.410911 3.639851 4.801331 4.740072 3.689602 2.640368 1.777028 0.000000 7.556592 8.794636 4.162664 6.495835 2.764108 4.603950 2.178413 6.046823 5.207573 1.107868 6.791328 6.472211 2.166819 8.239712 7.773238 7.892981 7.643872 8.645152 8.177836 9.113402 8.894869 2.544877 3.083692 4.777249 4.090131 3.099480 2.549662 6.217587 6.716467 5.067487 5.660727 0.000000 7.193223 7.989188 4.133366 5.816680 2.767378 5.064004 2.177983 6.357777 5.001759 1.108025 7.386417 6.044852 2.166366 8.707205 6.951804 6.940786 6.867977 7.466912 7.321671 7.879472 7.810486 3.105296 2.524977 5.471770 4.750591 2.544110 3.097774 6.290052 6.924145 4.632865 5.723549 1.768290 0.000000 5.301855 7.149335 4.188350 5.681774 5.186972 2.753989 5.634018 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0.23122 0.51501 0.22401 0.51858 0.24624 0.51827 0.24474 0.51827 0.24555 2.2552 6.5867 0.2108 6.9653 -114.5151 -154.6578 -119.7087 -9.3379 3.2642 1.8040 15.1121 -25.0306 9.9185 -9.3379 3.2642 1.8040 -201.7605 253.6882 -65.5081 -33.6106 64.8349 -20.7323 -52.2125 62.0221 -51.3295 14.6745 -5111.9384 -4132.9571 -2325.7794 -121.8571 -580.6955 -101.7706 -222.2980 -591.6123 -381.3049 -1550.5408 -1289.2337 -1015.6464 -169.7242 -192.8763 -37.2528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.984473 0.000000 3.689949 4.967464 0.000000 2.386002 2.350930 2.645855 0.000000 4.286290 5.400179 1.498493 3.318959 0.000000 4.885856 6.255573 1.493831 3.909482 2.500145 0.000000 5.478937 5.894642 2.542151 3.958532 1.542265 3.190413 0.000000 5.273497 6.351308 2.536090 4.138811 3.833626 1.542674 4.319975 0.000000 2.458376 4.484487 1.486875 2.429587 2.469995 2.489031 3.815657 3.198913 0.000000 6.426008 6.774298 3.910280 5.132092 2.563634 4.566933 1.546629 5.810533 5.000068 0.000000 6.686102 7.869261 3.904682 5.682776 5.035624 2.565191 5.405300 1.546014 4.550437 6.799892 0.000000 1.253544 2.991461 2.530390 1.404740 3.261916 3.784256 4.374051 4.200954 1.552469 5.471683 5.678236 0.000000 7.714095 7.616102 5.111935 6.129587 3.943034 5.608161 2.570163 6.664924 6.330487 1.543778 7.538920 6.709371 0.000000 7.448615 8.360516 5.107855 6.390717 6.357469 3.945729 6.650218 2.572225 5.610585 8.101853 1.543857 6.506588 8.729951 0.000000 3.063945 1.260181 3.998274 1.410678 4.496559 5.227973 4.855925 5.300676 3.813868 5.874547 6.821612 2.543953 6.665189 7.348671 0.000000 4.535192 2.425598 4.580331 2.465760 5.005828 5.625246 4.908502 5.542235 4.821707 5.913278 6.975225 3.830950 6.368596 7.372195 1.512572 0.000000 5.261052 3.722627 4.256308 2.920011 4.749411 5.009699 4.381033 4.794157 4.874340 5.522470 6.098903 4.298094 5.807077 6.452688 2.593563 1.421090 0.000000 5.517937 2.827508 5.959754 3.737285 6.252225 7.033706 6.036370 6.936334 6.149114 6.843036 8.340588 5.018674 7.120543 8.649985 2.496016 1.419498 2.448611 0.000000 6.664000 4.878286 5.445658 4.328024 5.824979 6.022836 5.152965 5.709213 6.215286 6.146642 6.828384 5.707891 6.082172 7.030529 3.873639 2.456901 1.412160 2.822879 0.000000 6.866865 4.234518 6.857743 4.915262 7.100863 7.786077 6.615074 7.596858 7.256206 7.352513 8.887358 6.266693 7.343358 9.089488 3.808518 2.457065 2.827907 1.409057 2.447530 0.000000 7.362144 5.087201 6.643057 5.155713 6.918759 7.352093 6.231023 7.069836 7.287804 7.038398 8.218381 6.559058 6.859643 8.363435 4.350741 2.840422 2.450535 2.446587 1.414125 1.415406 0.000000 4.863740 6.363698 2.161986 4.300292 1.116658 2.696669 2.189743 4.210162 2.910212 2.779763 5.179635 3.978132 4.228572 6.625903 5.532919 6.114994 5.843339 7.360011 6.890484 8.212917 8.008534 0.000000 3.695464 4.767836 2.113619 3.003568 1.107053 3.415660 2.165326 4.635693 2.514507 2.796679 5.951061 2.854385 4.225185 7.203659 4.046095 4.746668 4.801989 5.882789 5.955684 6.853805 6.887602 1.782963 0.000000 5.103303 6.921596 2.159011 4.622395 2.956198 1.116775 3.898892 2.187465 2.671037 5.087043 2.760902 4.174028 6.246428 4.219500 6.005877 6.574932 6.065650 7.985552 7.123140 8.813659 8.438230 2.750378 3.804424 0.000000 5.765218 6.874501 2.112026 4.538359 2.547787 1.105052 2.738128 2.165460 3.401289 4.021475 2.817165 4.611156 4.883321 4.236736 5.767994 5.949035 5.159919 7.311755 5.988143 7.916079 7.340301 2.652484 3.622380 1.780585 0.000000 5.306878 5.183392 2.779452 3.433377 2.171831 3.604441 1.108436 4.427894 3.974564 2.184063 5.644753 4.180524 2.804233 6.708013 4.092327 3.926702 3.376726 4.997095 4.109365 5.516102 5.137242 3.099259 2.491307 4.492815 3.289628 0.000000 6.192051 6.667475 2.800848 4.590650 2.191763 2.898395 1.108626 3.924344 4.243163 2.175632 4.767910 5.018459 2.789204 6.017903 5.541251 5.454562 4.669718 6.627574 5.290283 7.076020 6.488732 2.576034 3.092746 3.637301 2.118348 1.777199 0.000000 5.485628 6.013028 2.788864 3.905026 3.986018 2.170574 4.142287 1.108652 3.646986 5.671330 2.186729 4.335359 6.333870 2.804629 4.870983 4.835792 3.912225 6.182022 4.696479 6.705579 6.074894 4.583074 4.746359 3.095809 2.477657 4.005675 3.731893 0.000000 4.664737 5.915594 2.774622 3.861995 4.239797 2.191056 4.972030 1.108932 2.898130 6.469375 2.175681 3.743349 7.435616 2.798324 5.000974 5.444240 4.918227 6.822735 5.963553 7.610308 7.243236 4.655902 4.845847 2.588061 3.090737 4.995850 4.770067 1.775858 0.000000 2.647095 5.086434 2.180524 3.271724 2.619040 3.063377 4.138811 4.030837 1.110452 5.066304 5.221573 2.161896 6.522597 6.394882 4.584198 5.694899 5.841346 6.959122 7.179635 8.112589 8.211597 2.692057 2.494884 2.896842 3.879760 4.500609 4.642258 4.609247 3.776762 0.000000 2.840086 4.966155 2.130359 3.009348 3.389804 2.531245 4.655847 2.799196 1.105625 5.938496 4.009781 2.146784 7.217661 4.925694 4.328804 5.305716 5.279026 6.652011 6.594450 7.735897 7.714846 3.714530 3.595088 2.546231 3.607986 4.801928 4.890683 3.433079 2.196209 1.779175 0.000000 6.830676 7.569803 4.193860 5.810949 2.793904 4.648814 2.181979 6.031934 5.224786 1.109207 6.867657 5.926500 2.181584 8.272774 6.700075 6.871057 6.471198 7.865586 7.145295 8.425263 8.098426 2.546871 3.141004 4.944836 4.053873 3.098063 2.532094 6.070810 6.720396 5.105823 6.116493 0.000000 6.052863 6.310588 4.188517 4.957167 2.785986 5.126105 2.180568 6.378049 5.021027 1.108773 7.509045 5.247953 2.181060 8.793535 5.569408 5.738058 5.612151 6.553474 6.320075 7.165278 7.060295 3.082609 2.561086 5.612631 4.775784 2.535823 3.091043 6.248202 6.891404 4.990294 6.057685 1.775521 0.000000 6.773898 8.340109 4.178907 6.138346 5.266648 2.800316 5.858075 2.179929 4.600839 7.172293 1.109136 5.881333 8.047840 2.180438 7.374821 7.712829 6.957993 9.107334 7.792284 9.758661 9.173600 5.209013 6.158168 2.533427 3.178860 6.245530 5.275222 3.098843 2.524806 5.078604 3.956808 7.093130 7.848875 0.000000 7.374165 8.424997 4.193158 6.178340 5.067348 2.782198 5.175250 2.181353 5.112077 6.462894 1.109335 6.285382 7.043752 2.181765 7.302304 7.311843 6.302144 8.654455 6.885792 9.087485 8.297846 5.142508 6.085396 3.042900 2.579970 5.492417 4.358505 2.546706 3.092227 5.728664 4.761707 6.478833 7.294043 1.775155 0.000000 8.267518 8.260889 5.282803 6.591934 4.272657 5.485139 2.838791 6.455529 6.631425 2.198682 7.133450 7.180294 1.106429 8.296794 7.214543 6.833830 6.066413 7.660012 6.235333 7.791549 7.126561 4.468465 4.796496 6.120365 4.602869 3.170663 2.604013 6.115364 7.341679 6.883367 7.406969 2.546404 3.107966 7.669244 6.503667 0.000000 8.458123 8.367857 6.045234 7.020021 4.759358 6.573724 3.533776 7.705026 7.181780 2.201694 8.554504 7.534420 1.105107 9.783712 7.505398 7.245135 6.783314 7.893131 7.020764 8.094561 7.680951 4.905628 4.915945 7.123547 5.849519 3.818797 3.806528 7.418451 8.464572 7.255986 8.114232 2.528482 2.525504 9.008249 8.033754 1.786692 0.000000 7.630056 7.113503 5.274311 5.843887 4.264305 5.893142 2.833834 6.776869 6.467313 2.197648 7.751570 6.623943 1.106046 8.813863 6.167430 5.680749 5.128196 6.291618 5.257231 6.394246 5.907165 4.793815 4.433622 6.670986 5.249262 2.615093 3.149047 6.286949 7.494381 6.794604 7.354047 3.107702 2.547334 8.372762 7.316043 1.786578 1.786537 0.000000 7.069524 8.069725 5.268785 6.252865 6.647137 4.277043 7.124543 2.837891 5.484757 8.619386 2.198346 6.260481 9.361118 1.106086 7.170833 7.330437 6.574419 8.588794 7.262433 9.126704 8.533524 6.953338 7.378829 4.474562 4.807259 7.128981 6.630830 3.161363 2.610794 6.277073 4.649743 8.819515 9.207434 2.546965 3.108310 9.030003 10.421995 9.406112 0.000000 8.467267 9.463677 6.040604 7.474083 7.216436 4.761468 7.471325 3.535272 6.562442 8.862680 2.202051 7.543771 9.438530 1.105165 8.450317 8.451943 7.487561 9.718890 7.985166 10.107526 9.318695 7.375586 8.116657 4.888381 4.934913 7.606380 6.746489 3.822748 3.811801 7.267629 5.855098 8.949077 9.619451 2.525146 2.527978 8.912271 10.466602 9.584008 1.786216 0.000000 7.652858 8.161089 5.283267 6.295621 6.492620 4.267781 6.574415 2.841412 5.925557 8.038344 2.199186 6.646781 8.511149 1.106169 7.099008 6.907868 5.874612 8.107125 6.276419 8.403632 7.580938 6.906322 7.321164 4.785457 4.434323 6.478677 5.926153 2.621765 3.167977 6.819621 5.357843 8.333517 8.739780 3.107878 2.548528 8.060314 9.590148 8.476523 1.785331 1.786590 0.000000 3.193785 3.282142 1.958910 1.041745 2.709736 3.118217 3.162092 3.386255 2.331881 4.492390 4.920494 2.001716 5.425363 5.709825 2.150137 2.645266 2.564256 4.035645 3.917813 5.004644 4.960654 3.744468 2.717520 3.979357 3.619079 2.644903 3.655917 3.060473 3.353167 3.277439 2.919276 5.171654 4.521752 5.462979 5.300084 5.766078 6.390040 5.182463 5.727657 6.773786 5.574898 0.000000 4.973477 4.098428 3.374163 2.634935 4.039027 3.965963 3.765519 3.716627 4.133821 5.095021 5.021629 3.867234 5.516920 5.464183 2.859145 2.200202 1.096635 3.453526 2.161334 3.923990 3.432436 5.082832 4.290700 5.038503 4.128268 2.914957 3.910530 2.838405 3.926639 5.142696 4.466610 5.935218 5.335247 5.876052 5.225691 5.658198 6.562014 5.015142 5.639547 6.500003 4.957107 1.962548 0.000000 5.383070 2.448509 6.462648 4.022221 6.716041 7.649625 6.661155 7.619124 6.435218 7.380735 9.073480 5.127808 7.761785 9.409223 2.637652 2.160008 3.428944 1.095031 3.917537 2.190792 3.449428 7.792818 6.189001 8.525139 8.015652 5.679480 7.361455 6.962365 7.395876 7.148433 6.957892 8.375530 6.947521 9.765216 9.458131 8.400367 8.461758 6.963940 9.260230 10.496887 8.936946 4.551248 4.346290 0.000000 7.355755 5.849198 5.628905 4.986980 6.022082 5.953697 5.202879 5.553097 6.575543 6.217498 6.478988 6.303592 6.006224 6.617856 4.764161 3.447733 2.175107 3.918408 1.095569 3.441001 2.179154 7.016299 6.336251 7.069341 5.773754 4.253762 5.113631 4.477831 5.962231 7.553780 6.889068 7.159180 6.570375 7.506375 6.404399 5.966079 6.976265 5.234268 6.984948 7.487724 5.779136 4.390932 2.478420 5.013000 0.000000 7.679368 4.877411 7.906953 5.873793 8.093946 8.870080 7.588041 8.686605 8.254004 8.215457 9.973311 7.183919 8.128077 10.138376 4.669387 3.447471 3.923241 2.173459 3.441074 1.095335 2.180859 9.200539 7.780192 9.889924 8.995797 6.488453 8.082372 7.794168 8.675736 9.075951 8.747085 9.304205 7.958188 10.847045 10.172855 8.618989 8.797530 7.131064 10.154175 11.149600 9.428940 6.040852 5.019282 2.528224 4.347543 0.000000 8.454954 6.157026 7.573907 6.228927 7.808535 8.185183 6.986645 7.855744 8.302823 7.711431 8.895041 7.633109 7.339362 8.958607 5.446209 3.936105 3.442662 3.440000 2.179909 2.182532 1.095684 8.874452 7.832943 9.289381 8.081489 5.910182 7.153317 6.813142 8.097437 9.232343 8.713344 8.773596 7.790016 9.897627 8.892924 7.527767 8.112526 6.341481 9.191148 9.852378 8.094831 5.975689 4.331936 4.359733 2.510367 2.514935 0.000000 0.2621288 0.1766172 0.1670970 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= 253 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13928 LenP2D= 42690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.48D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.599268955438 -921.504827030369 0.094441925069 -921.947905807755 -0.443078777386 -921.923717101327 0.024188706429 -922.030793542131 -0.107076440804 -922.125259704579 -0.094466162448 -922.126441214180 -0.001181509601 -922.126789693169 -0.000348478989 -922.126847488440 -0.000057795271 -922.126639867597 0.000207620843 -922.126637112510 0.000002755087 -922.126640970316 -0.000003857806 -922.126640867427 0.000000102889 -922.126641029551 -0.000000162124 -922.126641032289 -0.000000002738 -922.126641032644 -0.000000000355 -922.126641032698 -0.000000000054 -922.126641032678 0.000000000020 -922.126641033 18 9.181729388882e+02 -5.485768423345e+03 1.975924975242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.87274741e-01 2.59140657e+00 8.29480932e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001766474 -0.073216870 0.000612938 -0.029485104 -0.068450716 0.003401224 0.007854989 0.002027274 0.023524459 0.004625527 0.009296696 -0.001107948 -0.008042251 0.001763817 -0.010900914 -0.013037814 0.006616257 -0.006488486 0.001076995 -0.000105744 0.005196024 0.003463330 -0.000163089 0.001669290 -0.000342550 0.002959488 -0.004823237 0.000996887 0.001211020 0.000731183 0.001366228 -0.000627509 -0.000123199 -0.003605562 0.055389807 0.000005808 0.000096885 0.006261227 0.002057605 0.002959161 -0.003087032 -0.004189153 0.031146157 0.060175589 0.003823687 0.004256988 -0.007251104 0.006499337 0.008868048 0.001415328 -0.000734428 -0.007247369 -0.004546600 0.004201593 0.004810330 0.005175824 -0.007830415 -0.009953658 0.000987371 0.002988370 -0.004760515 0.008389907 -0.006355396 0.003873782 -0.000791365 0.000397530 0.001478555 -0.000094427 -0.003977723 0.000714735 -0.002314097 0.004303937 -0.002356624 -0.005972130 0.000870923 -0.001020907 -0.001264248 0.002209879 0.001145339 0.001717662 0.001819672 0.001049222 0.002770179 0.000025810 0.002085412 0.000153939 -0.000207333 0.001034585 0.002902667 -0.005207512 -0.002100044 0.000700687 -0.002793695 0.001097349 -0.000629159 -0.000088416 -0.001047748 -0.000889758 -0.000091641 0.000385016 -0.000502716 0.001105543 -0.000656846 0.001483089 0.000100667 0.005093391 -0.000507408 -0.004380347 0.000496690 0.005646267 0.003296766 -0.005888556 -0.000478093 -0.002795989 -0.000999485 -0.004849097 0.002922415 0.004839768 -0.000692472 -0.004755271 -0.005464148 0.002823472 -0.002909190 0.003377991 -0.006487025 0.001593072 0.003888848 -0.001088861 -0.000501697 -0.000447249 -0.001967383 0.001721484 0.001979144 0.002095003 -0.003451087 -0.003958415 0.001096953 0.000857425 -0.001880030 0.002917380 -0.002223563 0.073216870 0.012251355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.148732519527 -922.148769415085 -0.000036895558 -922.148971685567 -0.000202270482 -922.148971463028 0.000000222540 -922.148971978695 -0.000000515667 -922.148972102898 -0.000000124203 -922.148972138003 -0.000000035105 -922.148972140218 -0.000000002216 -922.148972140357 -0.000000000139 -922.148972140441 -0.000000000084 -922.148972140460 -0.000000000019 -922.148972140 11 9.174005032913e+02 -5.479025084142e+03 1.972808846996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744505 -18.742811 -14.033428 -14.020517 -10.013014 -10.009704 -9.941485 -9.936134 -9.935200 -9.930005 -9.926139 -9.922639 -9.921984 -9.918565 -9.915434 -9.905405 -9.904629 -9.903663 -9.902158 -9.890834 -9.889161 -0.965365 -0.944101 -0.866975 -0.841045 -0.790017 -0.733334 -0.725049 -0.703588 -0.688889 -0.678854 -0.669471 -0.631120 -0.603922 -0.583863 -0.563506 -0.548652 -0.541314 -0.532088 -0.528682 -0.507564 -0.484922 -0.458945 -0.447892 -0.442042 -0.430281 -0.422349 -0.415224 -0.408008 -0.399421 -0.397390 -0.386662 -0.385618 -0.383467 -0.374966 -0.370229 -0.369061 -0.361932 -0.350620 -0.347818 -0.341614 -0.336903 -0.327454 -0.324387 -0.316631 -0.314487 -0.311395 -0.306044 -0.302363 -0.299815 -0.294342 -0.291375 -0.288309 -0.243658 -0.239481 -0.236784 -0.227230 -0.199450 -0.189610 -0.091109 -0.051640 -0.036815 0.018804 0.045713 0.062959 0.067775 0.071622 0.083225 0.085797 0.092908 0.096219 0.099919 0.102966 0.107235 0.118361 0.126194 0.127820 0.131468 0.134920 0.139575 0.143411 0.145788 0.149859 0.155483 0.159697 0.161424 0.166591 0.167175 0.171285 0.174044 0.180483 0.182186 0.187934 0.192255 0.197631 0.199923 0.206067 0.207925 0.210981 0.216964 0.224325 0.227405 0.230545 0.238128 0.247772 0.252651 0.258760 0.264812 0.266766 0.270662 0.272763 0.279316 0.283674 0.287229 0.292220 0.300325 0.308656 0.312004 0.317007 0.318878 0.327275 0.329239 0.336462 0.343427 0.344086 0.348410 0.360197 0.363568 0.368107 0.368442 0.377656 0.387838 0.390351 0.392348 0.396862 0.406461 0.410313 0.415823 0.426945 0.430066 0.431305 0.442018 0.456287 0.462436 0.471219 0.471941 0.479494 0.487551 0.492656 0.499112 0.512796 0.520815 0.536798 0.552517 0.565856 0.580045 0.592507 0.602297 0.617294 0.629307 0.647963 0.663897 0.682352 0.696256 0.718650 0.743110 0.783204 0.791471 0.792906 0.798340 0.824098 0.843025 0.844881 0.854101 0.873430 0.890076 0.900087 0.911548 0.922546 0.924762 0.947873 0.959019 0.966933 0.969993 0.975542 0.982298 0.998184 1.005953 1.010931 1.026627 1.033336 1.055495 1.067708 1.074846 1.076167 1.086042 1.094580 1.104018 1.108367 1.118966 1.134714 1.144761 1.146583 1.166258 1.180827 1.189423 1.210037 1.212975 1.241968 1.253230 1.295308 1.301334 1.344892 1.362990 1.395616 1.453236 1.481545 1.504336 1.571774 1.676798 1.713615 22.283632 22.428051 22.479210 22.489524 22.507121 22.543489 22.569110 22.580889 22.596537 22.609845 22.637319 22.640436 22.655178 22.659447 22.670193 22.677880 22.767063 31.501704 31.540338 41.549180 41.556377 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.51741 0.26617 0.50886 0.21298 0.51575 0.25401 0.51522 0.25025 0.51532 0.25111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.180106 -0.207275 -0.195969 -0.449466 -0.362297 -0.348915 -0.349264 -0.354286 -0.493478 -0.341294 -0.338724 0.189999 -0.692776 -0.691562 0.189213 0.233877 -0.326754 -0.336712 -0.248546 -0.224702 -0.227054 0.199398 0.227376 0.196228 0.207267 0.206311 0.187597 0.194457 0.194358 0.248090 0.249670 0.193123 0.200503 0.196021 0.192937 0.207591 0.220532 0.215832 0.213873 0.219538 0.211472 0.381004 0.216423 0.278158 0.230233 0.234533 0.233567 0.00000 1.94577940e+00 1.92535184e+00 -1.63411293e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9457 4.8938 -4.1535 8.1031 -116.7236 -140.3462 -136.1547 -13.4690 12.8999 12.9654 14.3512 -9.2713 -5.0799 -13.4690 12.8999 12.9654 -165.0102 142.4723 -192.0499 -17.6950 51.8222 -70.7817 -29.7076 99.0012 -96.5286 -9.8678 -5202.0984 -3208.8030 -2784.5664 128.4271 -83.0624 202.9194 93.4371 -100.2448 46.5178 -1451.5263 -1353.3491 -1098.0345 -31.5669 11.1923 5.5610 0 -922.1489721 3.75E-9 6.632E-6 10.6697836,-6.8930185,-3.7767652,-10.0139024,9.5907253,9.6394737 C01 [X(C17H26N2O2)] 1.9457794 1.9253518 -1.6341129 @ -0.000000309 0.000002134 -0.000013703 -0.000000828 -0.000013956 -0.000016225 -0.000004885 0.000013257 0.000003528 0.000016209 -0.000002330 -0.000012370 0.000007745 0.000001358 0.000004838 -0.000013944 0.000001774 0.000012800 0.000003791 -0.000008102 -0.000005133 -0.000015140 -0.000006051 0.000001125 -0.000001941 -0.000020207 -0.000014658 -0.000005249 0.000002429 0.000007512 0.000011839 0.000010403 0.000005995 0.000004907 -0.000004377 0.000021110 -0.000004194 -0.000003615 0.000004288 0.000004513 0.000001650 0.000000221 0.000000738 0.000005919 0.000010965 -0.000005268 0.000011164 0.000004754 0.000004369 0.000001420 -0.000001139 0.000007234 -0.000013787 0.000003825 0.000005986 -0.000000088 -0.000004242 -0.000004375 0.000002308 -0.000011171 -0.000002364 0.000001305 -0.000004520 -0.000002476 0.000000361 -0.000001570 0.000000499 -0.000002518 0.000001638 -0.000001597 -0.000000954 0.000006865 -0.000001254 0.000010833 -0.000000861 -0.000002997 -0.000000111 0.000003606 -0.000000054 -0.000000736 0.000002938 0.000007085 0.000003656 0.000002087 0.000007508 -0.000000424 -0.000008025 -0.000000040 0.000010465 -0.000000823 0.000002858 -0.000000876 -0.000000554 -0.000002995 -0.000002482 0.000003510 -0.000004806 -0.000003617 0.000002220 0.000003402 0.000002537 0.000002823 -0.000000684 0.000003107 0.000001860 -0.000002366 0.000000494 0.000004039 -0.000004898 -0.000000960 0.000005976 -0.000004954 -0.000000415 0.000002981 0.000005403 0.000003584 0.000000930 0.000005077 0.000007887 -0.000000268 0.000002454 0.000004522 -0.000000419 -0.000019646 -0.000011848 -0.000010415 0.000003972 -0.000001328 0.000001373 -0.000001833 -0.000003484 -0.000009092 0.000002126 0.000000012 -0.000002301 0.000000087 -0.000000305 -0.000002936 0.000001296 -0.000000010 -0.000003381 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253912 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29196.inp" -scrdir="/scratch/" chk=000253912-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 000253912 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000069 0.077041 0.025222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.6667520959 262 608 262 79 79 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.984473 0.000000 3.689949 4.967464 0.000000 2.386002 2.350931 2.645855 0.000000 4.286290 5.400180 1.498494 3.318959 0.000000 4.885856 6.255574 1.493831 3.909482 2.500145 0.000000 5.478937 5.894641 2.542151 3.958532 1.542265 3.190414 0.000000 5.273497 6.351308 2.536090 4.138811 3.833627 1.542675 4.319975 0.000000 2.458376 4.484487 1.486874 2.429587 2.469995 2.489031 3.815656 3.198913 0.000000 6.426008 6.774299 3.910281 5.132093 2.563635 4.566934 1.546629 5.810533 5.000068 0.000000 6.686101 7.869260 3.904682 5.682776 5.035624 2.565191 5.405300 1.546014 4.550437 6.799892 0.000000 1.253544 2.991461 2.530389 1.404741 3.261916 3.784256 4.374050 4.200954 1.552469 5.471683 5.678236 0.000000 7.714095 7.616102 5.111935 6.129586 3.943034 5.608161 2.570163 6.664924 6.330487 1.543778 7.538919 6.709371 0.000000 7.448614 8.360516 5.107855 6.390717 6.357468 3.945729 6.650218 2.572224 5.610585 8.101853 1.543857 6.506588 8.729951 0.000000 3.063945 1.260181 3.998274 1.410678 4.496560 5.227974 4.855925 5.300677 3.813868 5.874547 6.821612 2.543953 6.665189 7.348671 0.000000 4.535192 2.425598 4.580330 2.465759 5.005828 5.625246 4.908502 5.542235 4.821707 5.913278 6.975224 3.830951 6.368596 7.372195 1.512572 0.000000 5.261052 3.722627 4.256307 2.920010 4.749412 5.009699 4.381032 4.794156 4.874339 5.522470 6.098903 4.298093 5.807077 6.452688 2.593563 1.421089 0.000000 5.517937 2.827508 5.959754 3.737285 6.252226 7.033706 6.036370 6.936334 6.149115 6.843037 8.340588 5.018674 7.120543 8.649986 2.496016 1.419499 2.448611 0.000000 6.664000 4.878286 5.445658 4.328024 5.824979 6.022836 5.152965 5.709212 6.215287 6.146642 6.828383 5.707892 6.082171 7.030529 3.873640 2.456902 1.412161 2.822880 0.000000 6.866865 4.234518 6.857743 4.915262 7.100864 7.786077 6.615074 7.596857 7.256205 7.352513 8.887358 6.266693 7.343358 9.089488 3.808518 2.457065 2.827908 1.409056 2.447531 0.000000 7.362144 5.087201 6.643056 5.155713 6.918759 7.352093 6.231022 7.069835 7.287804 7.038399 8.218380 6.559058 6.859642 8.363435 4.350742 2.840421 2.450536 2.446587 1.414125 1.415406 0.000000 4.863740 6.363698 2.161986 4.300292 1.116656 2.696668 2.189743 4.210161 2.910211 2.779763 5.179634 3.978130 4.228572 6.625902 5.532918 6.114993 5.843338 7.360011 6.890483 8.212917 8.008533 0.000000 3.695464 4.767836 2.113619 3.003567 1.107053 3.415660 2.165326 4.635693 2.514506 2.796679 5.951060 2.854384 4.225185 7.203658 4.046095 4.746667 4.801988 5.882788 5.955684 6.853804 6.887601 1.782963 0.000000 5.103302 6.921596 2.159011 4.622395 2.956198 1.116774 3.898892 2.187465 2.671037 5.087043 2.760901 4.174027 6.246428 4.219499 6.005877 6.574932 6.065650 7.985552 7.123140 8.813658 8.438230 2.750378 3.804424 0.000000 5.765218 6.874501 2.112026 4.538359 2.547786 1.105052 2.738128 2.165460 3.401289 4.021475 2.817165 4.611156 4.883321 4.236736 5.767994 5.949035 5.159919 7.311755 5.988143 7.916079 7.340301 2.652483 3.622379 1.780585 0.000000 5.306878 5.183392 2.779452 3.433377 2.171832 3.604442 1.108435 4.427893 3.974564 2.184063 5.644752 4.180524 2.804233 6.708013 4.092327 3.926702 3.376726 4.997095 4.109365 5.516102 5.137242 3.099259 2.491307 4.492815 3.289627 0.000000 6.192050 6.667476 2.800848 4.590650 2.191763 2.898395 1.108626 3.924344 4.243163 2.175632 4.767910 5.018459 2.789204 6.017903 5.541252 5.454562 4.669718 6.627574 5.290283 7.076020 6.488731 2.576033 3.092746 3.637302 2.118348 1.777199 0.000000 5.485627 6.013028 2.788864 3.905026 3.986019 2.170575 4.142287 1.108652 3.646987 5.671331 2.186730 4.335359 6.333870 2.804629 4.870983 4.835791 3.912225 6.182022 4.696478 6.705578 6.074893 4.583074 4.746359 3.095809 2.477657 4.005675 3.731894 0.000000 4.664736 5.915593 2.774621 3.861994 4.239797 2.191056 4.972030 1.108933 2.898130 6.469375 2.175681 3.743349 7.435616 2.798324 5.000974 5.444239 4.918227 6.822735 5.963552 7.610307 7.243235 4.655901 4.845846 2.588060 3.090737 4.995849 4.770067 1.775858 0.000000 2.647095 5.086434 2.180524 3.271724 2.619040 3.063376 4.138810 4.030837 1.110452 5.066304 5.221572 2.161895 6.522596 6.394882 4.584198 5.694899 5.841345 6.959122 7.179635 8.112588 8.211596 2.692056 2.494883 2.896841 3.879759 4.500608 4.642258 4.609247 3.776761 0.000000 2.840086 4.966155 2.130359 3.009348 3.389804 2.531245 4.655847 2.799197 1.105625 5.938496 4.009781 2.146783 7.217661 4.925694 4.328804 5.305716 5.279026 6.652011 6.594450 7.735897 7.714845 3.714529 3.595087 2.546230 3.607986 4.801928 4.890683 3.433079 2.196208 1.779174 0.000000 6.830675 7.569804 4.193860 5.810949 2.793904 4.648814 2.181979 6.031934 5.224785 1.109207 6.867656 5.926500 2.181584 8.272774 6.700075 6.871058 6.471198 7.865586 7.145295 8.425263 8.098427 2.546871 3.141005 4.944836 4.053873 3.098064 2.532095 6.070810 6.720395 5.105823 6.116493 0.000000 6.052863 6.310588 4.188517 4.957167 2.785986 5.126105 2.180568 6.378049 5.021026 1.108773 7.509044 5.247953 2.181061 8.793535 5.569408 5.738058 5.612151 6.553474 6.320075 7.165278 7.060295 3.082609 2.561086 5.612631 4.775784 2.535824 3.091043 6.248202 6.891404 4.990294 6.057685 1.775521 0.000000 6.773897 8.340109 4.178907 6.138346 5.266648 2.800316 5.858075 2.179930 4.600840 7.172293 1.109137 5.881333 8.047840 2.180438 7.374821 7.712829 6.957993 9.107335 7.792284 9.758661 9.173600 5.209013 6.158168 2.533427 3.178860 6.245530 5.275222 3.098844 2.524807 5.078604 3.956809 7.093130 7.848875 0.000000 7.374165 8.424997 4.193158 6.178340 5.067348 2.782198 5.175251 2.181352 5.112077 6.462894 1.109335 6.285382 7.043753 2.181764 7.302304 7.311843 6.302144 8.654455 6.885792 9.087485 8.297846 5.142508 6.085396 3.042899 2.579971 5.492417 4.358505 2.546706 3.092228 5.728663 4.761707 6.478833 7.294043 1.775155 0.000000 8.267518 8.260890 5.282803 6.591934 4.272657 5.485139 2.838792 6.455529 6.631425 2.198683 7.133449 7.180294 1.106430 8.296793 7.214544 6.833830 6.066413 7.660012 6.235333 7.791549 7.126561 4.468465 4.796497 6.120365 4.602868 3.170663 2.604013 6.115364 7.341678 6.883367 7.406969 2.546405 3.107967 7.669244 6.503667 0.000000 8.458124 8.367857 6.045235 7.020021 4.759358 6.573724 3.533776 7.705026 7.181779 2.201694 8.554504 7.534420 1.105108 9.783712 7.505399 7.245136 6.783315 7.893131 7.020763 8.094561 7.680951 4.905629 4.915945 7.123548 5.849519 3.818797 3.806528 7.418452 8.464572 7.255986 8.114232 2.528482 2.525505 9.008249 8.033755 1.786693 0.000000 7.630057 7.113504 5.274312 5.843888 4.264305 5.893142 2.833835 6.776869 6.467313 2.197648 7.751570 6.623944 1.106046 8.813863 6.167430 5.680750 5.128197 6.291618 5.257231 6.394246 5.907165 4.793816 4.433623 6.670986 5.249263 2.615093 3.149048 6.286950 7.494381 6.794604 7.354047 3.107702 2.547335 8.372763 7.316044 1.786578 1.786537 0.000000 7.069523 8.069725 5.268785 6.252865 6.647137 4.277043 7.124543 2.837890 5.484757 8.619386 2.198346 6.260480 9.361117 1.106087 7.170833 7.330436 6.574418 8.588794 7.262433 9.126703 8.533523 6.953337 7.378828 4.474561 4.807259 7.128981 6.630830 3.161363 2.610794 6.277073 4.649743 8.819514 9.207434 2.546965 3.108309 9.030003 10.421995 9.406113 0.000000 8.467266 9.463677 6.040603 7.474083 7.216436 4.761468 7.471325 3.535271 6.562442 8.862680 2.202050 7.543770 9.438529 1.105165 8.450316 8.451942 7.487560 9.718889 7.985165 10.107525 9.318694 7.375585 8.116657 4.888380 4.934913 7.606380 6.746489 3.822747 3.811802 7.267628 5.855098 8.949076 9.619450 2.525146 2.527978 8.912270 10.466602 9.584008 1.786216 0.000000 7.652857 8.161089 5.283267 6.295621 6.492621 4.267782 6.574415 2.841412 5.925558 8.038345 2.199187 6.646781 8.511149 1.106169 7.099008 6.907867 5.874612 8.107125 6.276419 8.403632 7.580937 6.906322 7.321163 4.785457 4.434323 6.478677 5.926153 2.621765 3.167977 6.819621 5.357844 8.333518 8.739781 3.107878 2.548529 8.060314 9.590149 8.476524 1.785331 1.786590 0.000000 3.193785 3.282142 1.958910 1.041745 2.709736 3.118218 3.162092 3.386255 2.331881 4.492390 4.920494 2.001717 5.425363 5.709825 2.150137 2.645266 2.564256 4.035645 3.917813 5.004644 4.960654 3.744467 2.717518 3.979357 3.619079 2.644903 3.655917 3.060474 3.353167 3.277439 2.919276 5.171653 4.521751 5.462980 5.300085 5.766078 6.390040 5.182463 5.727657 6.773786 5.574898 0.000000 4.973477 4.098428 3.374163 2.634934 4.039027 3.965963 3.765518 3.716626 4.133821 5.095021 5.021628 3.867234 5.516919 5.464183 2.859146 2.200202 1.096635 3.453526 2.161334 3.923990 3.432436 5.082831 4.290700 5.038502 4.128267 2.914957 3.910530 2.838404 3.926638 5.142696 4.466610 5.935217 5.335247 5.876052 5.225691 5.658197 6.562014 5.015142 5.639547 6.500002 4.957107 1.962548 0.000000 5.383070 2.448509 6.462648 4.022222 6.716042 7.649626 6.661155 7.619124 6.435218 7.380735 9.073480 5.127809 7.761785 9.409224 2.637653 2.160009 3.428944 1.095032 3.917538 2.190792 3.449429 7.792818 6.189001 8.525139 8.015652 5.679481 7.361455 6.962365 7.395876 7.148433 6.957892 8.375531 6.947521 9.765217 9.458132 8.400368 8.461759 6.963941 9.260230 10.496887 8.936946 4.551248 4.346291 0.000000 7.355755 5.849199 5.628905 4.986980 6.022083 5.953697 5.202879 5.553097 6.575543 6.217499 6.478987 6.303592 6.006224 6.617857 4.764162 3.447733 2.175108 3.918408 1.095568 3.441001 2.179154 7.016299 6.336250 7.069341 5.773754 4.253762 5.113631 4.477830 5.962230 7.553779 6.889068 7.159180 6.570376 7.506376 6.404399 5.966079 6.976266 5.234269 6.984947 7.487724 5.779136 4.390932 2.478420 5.013001 0.000000 7.679368 4.877411 7.906952 5.873793 8.093946 8.870080 7.588041 8.686604 8.254004 8.215457 9.973311 7.183919 8.128077 10.138376 4.669387 3.447471 3.923241 2.173459 3.441075 1.095336 2.180860 9.200539 7.780191 9.889924 8.995797 6.488453 8.082372 7.794167 8.675735 9.075950 8.747085 9.304205 7.958188 10.847046 10.172856 8.618989 8.797530 7.131064 10.154174 11.149599 9.428940 6.040851 5.019282 2.528224 4.347543 0.000000 8.454954 6.157026 7.573907 6.228926 7.808535 8.185183 6.986645 7.855744 8.302823 7.711431 8.895040 7.633109 7.339362 8.958607 5.446210 3.936105 3.442662 3.440000 2.179908 2.182532 1.095684 8.874451 7.832943 9.289380 8.081489 5.910182 7.153316 6.813142 8.097437 9.232343 8.713344 8.773596 7.790016 9.897627 8.892924 7.527767 8.112526 6.341482 9.191147 9.852377 8.094831 5.975689 4.331936 4.359734 2.510366 2.514935 0.000000 C17H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:13,14,10,11,7,8,21,19,20,17,18,5,6,9,16,12,15,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,20.1,21.1/rA:47O1O1NNCCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s3;s7;s8;s1s4s9;s10;s11;s2s4;s15;s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2621288 0.1766172 0.1670970 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= 15931 NPrTT= 79920 LenC2= 13928 LenP2D= 42690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.48D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -921.633040945979 -921.451721373114 0.181319572864 -921.949119000084 -0.497397626969 -921.993297755521 -0.044178755437 -922.122444376372 -0.129146620851 -922.146754187094 -0.024309810722 -922.148441589893 -0.001687402799 -922.148788948484 -0.000347358590 -922.148816038437 -0.000027089953 -922.148987998244 -0.000171959807 -922.148985886027 0.000002112217 -922.148988434002 -0.000002547974 -922.148988432429 0.000000001573 -922.148988475684 -0.000000043256 -922.148988479256 -0.000000003572 -922.148988479472 -0.000000000216 -922.148988479485 -0.000000000013 -922.148988479469 0.000000000015 -922.148988479 18 9.174002510711e+02 -5.479024544914e+03 1.972808553268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631101. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.41D+02 9.43D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 7.94D+01 1.75D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.35D-01 6.14D-02. 141 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 7.47D-05 6.04D-04. 72 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.27D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.39D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 6.91D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 642 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.964 -2.832 161.966 14.349 -16.065 219.069 393.955 6.070 234.935 9.499 -54.638 420.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4855.100S 2018-02-14T22:01:11.000+01:00 -18.74452 -18.74281 -14.03344 -14.02053 -10.01302 -10.00971 -9.94149 -9.93615 -9.93521 -9.93001 -9.92614 -9.92264 -9.92198 -9.91856 -9.91543 -9.90541 -9.90464 -9.90366 -9.90216 -9.89083 -9.88916 -0.96537 -0.94410 -0.86698 -0.84105 -0.79001 -0.73334 -0.72505 -0.70359 -0.68889 -0.67886 -0.66947 -0.63112 -0.60392 -0.58386 -0.56351 -0.54865 -0.54132 -0.53209 -0.52868 -0.50757 -0.48492 -0.45895 -0.44789 -0.44204 -0.43028 -0.42235 -0.41522 -0.40801 -0.39942 -0.39739 -0.38666 -0.38562 -0.38347 -0.37497 -0.37023 -0.36906 -0.36193 -0.35062 -0.34782 -0.34162 -0.33690 -0.32745 -0.32439 -0.31663 -0.31449 -0.31139 -0.30604 -0.30236 -0.29982 -0.29434 -0.29138 -0.28831 -0.24366 -0.23949 -0.23679 -0.22723 -0.19945 -0.18962 -0.09111 -0.05165 -0.03682 0.01880 0.04568 0.06295 0.06777 0.07162 0.08322 0.08579 0.09288 0.09622 0.09991 0.10297 0.10723 0.11836 0.12619 0.12782 0.13146 0.13492 0.13958 0.14341 0.14579 0.14985 0.15548 0.15970 0.16141 0.16658 0.16717 0.17129 0.17403 0.18048 0.18218 0.18793 0.19224 0.19763 0.19991 0.20605 0.20793 0.21098 0.21696 0.22431 0.22740 0.23053 0.23812 0.24776 0.25260 0.25875 0.26481 0.26676 0.27066 0.27277 0.27932 0.28365 0.28721 0.29221 0.30029 0.30865 0.31198 0.31700 0.31888 0.32727 0.32925 0.33644 0.34342 0.34408 0.34840 0.36019 0.36356 0.36813 0.36843 0.37763 0.38785 0.39033 0.39238 0.39690 0.40648 0.41030 0.41579 0.42694 0.43006 0.43129 0.44199 0.45627 0.46242 0.47120 0.47193 0.47947 0.48752 0.49265 0.49908 0.51277 0.52081 0.53681 0.55251 0.56587 0.58006 0.59251 0.60231 0.61731 0.62928 0.64796 0.66394 0.68232 0.69625 0.71865 0.74310 0.78320 0.79148 0.79287 0.79835 0.82409 0.84302 0.84488 0.85408 0.87342 0.89008 0.90008 0.91155 0.92255 0.92476 0.94787 0.95902 0.96694 0.97000 0.97554 0.98228 0.99819 1.00596 1.01093 1.02664 1.03335 1.05550 1.06771 1.07485 1.07617 1.08603 1.09457 1.10402 1.10836 1.11895 1.13471 1.14476 1.14657 1.16622 1.18081 1.18943 1.21004 1.21297 1.24197 1.25323 1.29530 1.30132 1.34485 1.36300 1.39560 1.45323 1.48154 1.50436 1.57176 1.67679 1.71358 22.28363 22.42804 22.47920 22.48952 22.50712 22.54350 22.56911 22.58089 22.59653 22.60984 22.63731 22.64044 22.65518 22.65944 22.67019 22.67788 22.76706 31.50169 31.54032 41.54917 41.55638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.180049 -0.207291 -0.195986 -0.449444 -0.362296 -0.349074 -0.349327 -0.354315 -0.493321 -0.341309 -0.338854 0.189913 -0.692796 -0.691458 0.189278 0.233746 -0.326611 -0.336881 -0.248567 -0.224715 -0.227031 0.199409 0.227364 0.196263 0.207324 0.206351 0.187623 0.194485 0.194380 0.248084 0.249635 0.193124 0.200497 0.196059 0.192967 0.207592 0.220537 0.215837 0.213861 0.219518 0.211451 0.381063 0.216409 0.278208 0.230250 0.234542 0.233555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.180049 -0.207291 -0.195986 -0.068381 0.064477 0.054513 0.044647 0.034549 0.004399 0.052312 0.050171 0.189913 -0.048829 -0.046628 0.189278 0.233746 -0.110202 -0.058673 -0.018317 0.009827 0.006523 0.00000 1.51720191e+00 1.36343328e+00 -2.44993615e+00 2.36963796e+02 -2.83213116e+00 1.61965668e+02 1.43490678e+01 -1.60654954e+01 2.19069436e+02 -7.0316 -2.6049 0.0004 0.0005 0.0006 6.6996 18.0211 21.2586 26.6470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8661 21.1662 26.6109 36.4498 39.1161 54.2224 59.2207 59.9375 75.3591 99.2018 113.2780 125.5977 153.0415 158.3882 169.3261 200.7224 226.1467 234.1885 239.1656 260.4062 277.8346 286.0143 317.9471 333.9793 400.6403 408.9679 431.5550 433.2694 469.5701 484.9041 531.5212 540.1751 582.4541 614.1632 676.7794 690.0125 704.9513 732.5555 734.0395 789.3368 793.1693 801.0851 836.7992 843.9029 853.2512 898.8467 899.8927 901.9133 927.4275 930.0025 936.5496 943.6429 960.4189 988.5285 989.3011 1011.1822 1022.0306 1023.9518 1025.7329 1062.0285 1072.6476 1079.5709 1081.9350 1089.7041 1095.3684 1113.2917 1120.2049 1155.6427 1163.7765 1173.7721 1186.4635 1198.0170 1222.9018 1232.7370 1242.1193 1251.1649 1267.4397 1276.9838 1281.9837 1286.4572 1291.0368 1299.3209 1322.3719 1326.8623 1344.3178 1346.3290 1369.5055 1373.7361 1386.1129 1392.1935 1392.4317 1433.0618 1448.2429 1451.4867 1466.2133 1467.4720 1470.1728 1472.0822 1477.0987 1478.0323 1479.5975 1481.1763 1484.5609 1488.9778 1490.0842 1578.0941 1608.5989 1612.8983 1670.7612 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