Gaussian 09 GINC-KIMIK2068 CBGUSER 000266226 EM64L-G09RevD.01 4-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 289.6323999999998 0 1 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7951.inp" -scrdir="/scratch/" chk=000266226.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266226 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 12 19 10 11 12 16 19 36 19 20 39 8 9 22 23 10 24 25 11 26 27 28 29 30 31 13 14 15 17 32 18 33 17 18 34 35 21 37 38 40 41 1.7922 1.2211 1.2191 1.4868 1.4917 1.4071 1.43 1.4193 1.0225 1.4231 1.4826 1.0218 1.5349 1.5345 1.1063 1.1071 1.5391 1.1072 1.1056 1.5377 1.1082 1.1057 1.1111 1.114 1.1112 1.1163 1.4982 1.4008 1.4006 1.3937 1.0916 1.3935 1.0917 1.406 1.4127 1.0964 1.087 1.5267 1.1212 1.1157 1.1087 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 16 16 19 19 19 20 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 4 4 4 8 8 28 4 4 4 9 9 30 2 2 4 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 3 3 5 6 6 6 21 21 37 1 1 1 20 20 40 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 12 12 19 36 36 20 39 39 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 13 13 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 5 6 6 21 37 38 37 38 38 20 40 41 40 41 41 113.5599 122.2341 117.8952 124.8372 115.6774 118.9642 116.5646 119.38 113.9092 111.1313 109.9093 109.8628 109.9027 109.8594 106.0491 110.9487 109.8574 110.288 109.8528 109.7232 106.054 111.3636 109.9402 110.3189 109.5384 109.6205 105.9112 111.4626 110.4008 107.4884 110.56 110.1561 106.6119 111.486 107.7559 108.941 110.7964 110.4006 107.3254 120.2517 122.6254 116.9061 119.788 119.9472 120.2006 120.3477 120.0028 119.6484 120.1829 119.8975 119.9191 122.7816 116.776 120.4378 119.4007 120.056 120.5407 119.4237 119.5742 121.0013 124.1365 121.9624 113.8411 113.0059 108.9443 107.3158 109.3045 110.9837 107.0906 109.1103 107.7666 107.8557 112.1081 111.735 108.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 19 36 36 16 16 36 36 20 20 39 39 19 19 19 39 39 39 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 4 4 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 5 5 18 18 5 5 17 17 6 6 6 37 37 37 38 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 8 28 29 8 28 29 9 30 31 9 30 31 2 13 2 13 17 18 17 18 3 6 3 6 3 5 3 5 21 37 38 21 37 38 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 15 14 15 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 1 40 41 1 40 41 1 40 41 55.1732 178.4598 -65.6287 -96.2723 27.0143 142.9258 -54.5782 67.2043 -176.661 98.1972 -140.0204 -23.8857 164.7064 -20.5047 14.4259 -170.7852 1.5478 -179.2282 173.1461 -7.6299 -3.8212 173.4009 -175.1647 2.0574 -12.3096 170.4005 -155.5835 27.1266 -81.0561 40.6432 156.2679 64.1943 -174.1065 -58.4818 54.0958 -67.5653 175.8845 175.976 54.315 -62.2353 -67.6982 170.6407 54.0904 -53.7259 67.8701 -175.6862 -175.61 -54.014 62.4297 68.0701 -170.334 -53.8902 -54.3415 -177.5374 64.8862 67.3223 -55.8736 -173.45 -176.4598 60.3443 -57.2321 53.2915 -66.7135 174.5281 -68.5378 171.4572 52.6988 175.6554 55.6504 -63.108 -86.2648 90.8278 99.0804 -83.827 178.0628 -1.546 0.9777 -178.6312 -177.9016 1.8622 -0.8211 178.9427 -0.5098 -179.9287 179.1004 -0.3184 0.2038 179.8847 -179.56 0.1209 179.0884 -1.4957 -0.1081 179.3079 -178.9825 1.3413 0.2608 -179.4154 -61.719 57.5766 179.1067 176.7848 -63.9197 57.6105 58.8896 178.1852 -60.2847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 11651 LenP2D= 36366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.87D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00174 0.00410 0.00484 0.00542 0.00596 0.00670 0.00928 0.01145 0.01332 0.01358 0.01422 0.01696 0.01789 0.01963 0.02018 0.02056 0.02082 0.02116 0.02136 0.02160 0.02182 0.02524 0.02683 0.03966 0.04119 0.04167 0.04319 0.04513 0.04868 0.04961 0.05068 0.05346 0.05470 0.05540 0.05771 0.05816 0.06087 0.06793 0.07938 0.07975 0.08114 0.08199 0.09130 0.09205 0.09387 0.09451 0.11990 0.12206 0.12879 0.15717 0.15795 0.15925 0.15952 0.15993 0.16011 0.16031 0.16055 0.16096 0.16643 0.20815 0.21813 0.21967 0.22093 0.22349 0.22872 0.23037 0.23193 0.23656 0.24014 0.24591 0.24908 0.25069 0.27105 0.27414 0.28162 0.28268 0.28803 0.29924 0.31329 0.31739 0.31971 0.32143 0.32265 0.32447 0.32500 0.32646 0.32745 0.32790 0.32865 0.32900 0.32926 0.33015 0.33046 0.33085 0.33100 0.33610 0.34375 0.34628 0.34712 0.35283 0.35790 0.38070 0.40937 0.41362 0.41618 0.42371 0.43935 0.43992 0.44127 0.44821 0.45712 0.46343 0.49366 0.52391 0.82721 0.95336 RFO step: Lambda=-1.00315863D-08. 1 2 0.00118890 0.00000076 0.00000154 0.00000152 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 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 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 3.60052 2.41252 2.39633 2.79930 2.80269 2.64165 2.68359 2.65608 1.93206 2.64291 2.76377 1.93107 2.92216 2.92346 2.09049 2.09849 2.92989 2.09342 2.09255 2.92064 2.09190 2.09161 2.07893 2.09944 2.09828 2.08146 2.84761 2.67881 2.68189 2.65947 2.06910 2.65723 2.07063 2.68756 2.68844 2.06171 2.07491 2.88798 2.09190 2.09110 2.07730 2.07865 1.99667 2.18907 2.06993 2.23284 2.00571 2.04454 2.10939 2.12815 2.04299 1.92573 1.92597 1.90795 1.93048 1.90808 1.86448 1.94384 1.91261 1.93316 1.89868 1.89946 1.87445 1.93111 1.91967 1.93145 1.90087 1.90573 1.87386 1.93701 1.91056 1.90305 1.91930 1.90697 1.88615 1.94813 1.88550 1.87409 1.91155 1.93949 1.90362 2.11938 2.09304 2.07007 2.06822 2.14511 2.06402 2.12627 2.06608 2.09070 2.10633 2.09378 2.08243 2.15652 2.04522 2.08136 2.08391 2.11721 2.08199 2.10389 2.08595 2.09331 2.17290 2.13431 1.97598 1.97156 1.85833 1.93102 1.89871 1.91503 1.88630 1.91699 1.83494 1.83272 1.96581 1.95802 1.94620 0.95235 3.07409 -1.14907 -1.93439 0.18734 2.24737 -0.96467 1.13790 -3.09436 1.94075 -2.23985 -0.18893 2.76285 -0.41899 -0.11418 2.98716 -0.02135 3.13439 3.10434 -0.02310 0.00492 -3.14004 -3.12047 0.01776 -0.00473 3.14015 -3.06584 0.07904 -2.02121 0.06174 2.10733 1.04369 3.12664 -1.11095 0.95173 -1.14995 3.06828 3.09039 0.98870 -1.07625 -1.14717 3.03433 0.96938 -0.95094 1.14994 -3.06567 -3.08695 -0.98607 1.08151 1.14789 -3.03442 -0.96684 -0.93814 -3.05475 1.16096 1.17172 -0.94489 -3.01237 -3.07423 1.09235 -0.97514 0.94804 -1.13921 3.03959 -1.16401 3.03192 0.92754 3.07793 0.99067 -1.11371 -0.67807 2.34546 2.50315 -0.75651 3.06492 -0.05898 0.03584 -3.08806 -3.04162 0.06130 -0.01782 3.08510 -0.02514 3.12924 3.09852 -0.03028 -0.01031 3.12241 -3.11347 0.01924 -3.13099 -0.00192 -0.00382 3.12524 -3.13381 0.01670 0.02130 -3.11138 -1.09144 0.94736 -3.12274 3.13226 -1.11212 1.10097 1.07201 3.11081 -0.95928 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00012 -0.00011 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00006 0.00001 0.00001 0.00006 0.00001 0.00001 0.00008 0.00003 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00006 0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00017 0.00012 0.00026 0.00021 -0.00010 0.00001 -0.00005 0.00005 0.00010 0.00003 0.00005 -0.00001 0.00003 0.00015 -0.00008 0.00004 -0.00002 -0.00006 0.00004 0.00001 -0.00001 -0.00013 0.00000 -0.00012 0.00000 0.00004 -0.00001 0.00003 -0.00024 -0.00013 -0.00024 -0.00016 -0.00005 -0.00016 -0.00019 -0.00009 -0.00020 -0.00017 0.00005 0.00004 0.00001 -0.00002 -0.00008 0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00004 0.00002 0.00000 0.00009 -0.00007 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00007 0.00010 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00008 0.00000 -0.00010 0.00007 0.00010 -0.00006 0.00000 0.00000 0.00008 0.00003 -0.00001 -0.00004 -0.00005 0.00015 0.00012 0.00016 0.00007 0.00004 0.00008 -0.00012 -0.00010 -0.00010 -0.00004 -0.00002 -0.00002 0.00001 0.00002 -0.00007 -0.00006 0.00146 0.00133 0.00082 0.00069 -0.00102 -0.00097 -0.00037 -0.00032 -0.00020 -0.00025 -0.00059 -0.00064 -0.00093 -0.00087 -0.00090 -0.00055 -0.00049 -0.00052 -0.00008 -0.00006 -0.00008 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00010 0.00010 0.00005 0.00007 0.00010 0.00004 0.00007 0.00013 0.00007 0.00010 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00012 0.00002 0.00011 0.00002 -0.00013 -0.00014 -0.00004 -0.00004 0.00023 0.00013 0.00013 0.00003 -0.00010 0.00011 -0.00009 0.00012 -0.00009 -0.00013 0.00001 -0.00003 0.00001 -0.00020 0.00014 -0.00007 0.00008 0.00011 -0.00004 -0.00001 0.00003 0.00012 0.00001 0.00009 0.00018 0.00007 0.00007 0.00016 0.00005 3.60035 2.41258 2.39637 2.79930 2.80267 2.64158 2.68361 2.65607 1.93206 2.64288 2.76378 1.93106 2.92215 2.92344 2.09049 2.09849 2.92990 2.09341 2.09255 2.92067 2.09190 2.09161 2.07893 2.09944 2.09828 2.08146 2.84759 2.67881 2.68189 2.65945 2.06909 2.65724 2.07063 2.68756 2.68843 2.06171 2.07490 2.88799 2.09190 2.09110 2.07731 2.07866 1.99663 2.18910 2.06996 2.23286 2.00566 2.04456 2.10939 2.12825 2.04292 1.92577 1.92596 1.90795 1.93046 1.90808 1.86446 1.94384 1.91263 1.93314 1.89865 1.89947 1.87446 1.93112 1.91968 1.93144 1.90081 1.90575 1.87388 1.93698 1.91057 1.90305 1.91929 1.90698 1.88618 1.94811 1.88550 1.87411 1.91158 1.93947 1.90361 2.11935 2.09297 2.07017 2.06821 2.14510 2.06403 2.12627 2.06606 2.09072 2.10633 2.09379 2.08242 2.15651 2.04522 2.08137 2.08391 2.11726 2.08195 2.10388 2.08595 2.09332 2.17286 2.13427 1.97605 1.97156 1.85823 1.93109 1.89881 1.91496 1.88630 1.91699 1.83502 1.83275 1.96580 1.95798 1.94615 0.95251 3.07421 -1.14890 -1.93432 0.18738 2.24745 -0.96480 1.13780 -3.09445 1.94071 -2.23987 -0.18895 2.76286 -0.41897 -0.11425 2.98710 -0.01989 3.13572 3.10516 -0.02241 0.00389 -3.14101 -3.12084 0.01744 -0.00492 3.13989 -3.06642 0.07839 -2.02215 0.06086 2.10643 1.04314 3.12615 -1.11147 0.95165 -1.15001 3.06820 3.09031 0.98865 -1.07632 -1.14728 3.03424 0.96928 -0.95083 1.14999 -3.06559 -3.08685 -0.98603 1.08157 1.14802 -3.03435 -0.96675 -0.93818 -3.05476 1.16090 1.17169 -0.94490 -3.01242 -3.07426 1.09234 -0.97518 0.94803 -1.13923 3.03959 -1.16402 3.03191 0.92754 3.07793 0.99067 -1.11370 -0.67795 2.34549 2.50326 -0.75649 3.06479 -0.05912 0.03581 -3.08811 -3.04139 0.06143 -0.01769 3.08513 -0.02524 3.12935 3.09843 -0.03017 -0.01040 3.12228 -3.11347 0.01921 -3.13098 -0.00212 -0.00369 3.12518 -3.13373 0.01681 0.02126 -3.11139 -1.09142 0.94747 -3.12273 3.13235 -1.11195 1.10104 1.07208 3.11097 -0.95923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.005963 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.154657e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21 21 12 19 10 11 12 16 19 36 19 20 39 8 9 22 23 10 24 25 11 26 27 28 29 30 31 13 14 15 17 32 18 33 17 18 34 35 21 37 38 40 41 1.9053 1.2767 1.2681 1.4813 1.4831 1.3979 1.4201 1.4055 1.0224 1.3986 1.4625 1.0219 1.5463 1.547 1.1062 1.1105 1.5504 1.1078 1.1073 1.5455 1.107 1.1068 1.1001 1.111 1.1104 1.1015 1.5069 1.4176 1.4192 1.4073 1.0949 1.4061 1.0957 1.4222 1.4227 1.091 1.098 1.5283 1.107 1.1066 1.0993 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 16 16 19 19 19 20 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 4 4 4 8 8 28 4 4 4 9 9 30 2 2 4 12 12 14 13 13 17 13 13 18 5 5 17 14 14 16 15 15 16 3 3 5 6 6 6 21 21 37 1 1 1 20 20 40 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 12 12 19 36 36 20 39 39 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 4 13 13 14 15 15 17 32 32 18 33 33 17 18 18 16 34 34 16 35 35 5 6 6 21 37 38 37 38 38 20 40 41 40 41 41 114.4009 125.4245 118.5985 127.9323 114.9185 117.1434 120.8591 121.9343 117.0548 110.3361 110.3501 109.3174 110.6082 109.3251 106.8268 111.374 109.5842 110.7618 108.7862 108.8311 107.3983 110.6442 109.9887 110.6637 108.912 109.1904 107.3644 110.9825 109.4672 109.0369 109.9679 109.2611 108.0682 111.6198 108.0311 107.3772 109.5239 111.1248 109.0697 121.4313 119.9221 118.6064 118.5 122.9055 118.2598 121.8265 118.3776 119.7882 120.684 119.9649 119.3145 123.5594 117.1827 119.253 119.3992 121.3074 119.2894 120.5441 119.5163 119.9377 124.4979 122.2867 113.2151 112.9618 106.4744 110.6392 108.7882 109.723 108.0769 109.8356 105.1344 105.0073 112.6326 112.1865 111.5091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 11 11 19 19 36 36 16 16 36 36 20 20 39 39 19 19 19 39 39 39 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 4 4 12 12 15 15 12 12 14 14 13 13 32 32 13 13 33 33 5 5 18 18 5 5 17 17 6 6 6 37 37 37 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 8 28 29 8 28 29 9 30 31 9 30 31 2 13 2 13 17 18 17 18 3 6 3 6 3 5 3 5 21 37 38 21 37 38 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 15 14 15 17 32 17 32 18 33 18 33 16 34 16 34 16 35 16 35 14 34 14 34 15 35 15 35 1 40 41 1 40 41 1 40 54.5659 176.1322 -65.8366 -110.8325 10.7338 128.7651 -55.2718 65.197 -177.2936 111.197 -128.3342 -10.8248 158.2997 -24.0064 -6.5423 171.1515 -1.2233 179.5875 177.8658 -1.3234 0.2817 -179.911 -178.7899 1.0174 -0.2707 179.9171 -175.6594 4.5284 -115.8071 3.5372 120.7411 59.7991 179.1434 -63.6527 54.5301 -65.8875 175.7994 177.0661 56.6485 -61.6645 -65.7282 173.8542 55.5411 -54.4846 65.8867 -175.6498 -176.8691 -56.4978 61.9658 65.7691 -173.8596 -55.3961 -53.7516 -175.0242 66.5178 67.1345 -54.138 -172.596 -176.1406 62.5868 -55.8712 54.3189 -65.2719 174.1559 -66.6931 173.7162 53.144 176.3522 56.7615 -63.8107 -38.8504 134.3851 143.42 -43.3446 175.6072 -3.3794 2.0536 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.6323999999998 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0.97523 0.57194 1.13243 0.85925 0.96984 0.84271 1.26339 1.09863 1.05050 0.37948 0.29405 0.33732 1.13240 0.85929 0.96709 0.83785 1.29191 1.07005 1.06562 0.41973 0.35605 0.25869 1.15931 0.83098 0.83015 0.69906 0.94079 0.98498 1.12178 0.06739 0.13933 0.34007 1.15911 0.83118 0.81681 0.75670 0.95827 1.13189 1.03178 0.16528 0.39476 0.25923 1.15923 0.83111 0.82586 0.73529 0.92882 1.16549 0.99307 0.09876 0.46749 0.18482 1.17428 0.81428 0.72354 0.61461 0.86570 0.88393 0.91477 0.07773 0.13221 0.19986 1.17428 0.81425 0.72497 0.61148 0.87929 0.89350 0.89426 0.09772 0.13088 0.15079 1.17427 0.81427 0.72493 0.60961 0.91668 0.86032 0.89061 0.18667 0.04914 0.15921 1.17432 0.81423 0.73067 0.64684 0.93770 0.79105 0.90285 0.19670 0.05558 0.14957 1.17431 0.81425 0.73018 0.63961 0.76536 0.95015 0.91757 0.08185 0.15704 0.17207 1.17445 0.81386 0.78922 0.26956 0.91962 0.83145 0.77375 0.11200 0.09818 0.15391 1.17427 0.81388 0.75385 0.40673 0.90670 0.83083 0.89902 -0.10103 0.12040 -0.12358 1.17436 0.81394 0.75124 0.55845 0.93066 0.79737 0.90024 0.05852 0.22588 0.17663 1.17436 0.81400 0.75172 0.54080 0.92724 0.80456 0.89710 0.07627 0.21204 0.16735 1.17439 0.81406 0.76619 0.31013 0.80568 0.84303 0.92541 -0.10026 0.10928 -0.12481 1.17431 0.81403 0.74900 0.55020 0.93697 0.81026 0.89744 0.04046 0.21482 0.15166 1.17430 0.81408 0.74639 0.53742 0.92803 0.82776 0.89091 0.14563 0.23157 0.16471 1.17445 0.81437 0.79285 0.13662 0.85907 0.80371 0.84584 0.06804 0.12238 0.09821 1.17433 0.81430 0.73112 0.61818 0.86706 0.84904 0.91030 0.13479 0.07024 0.20337 1.17437 0.81414 0.73456 0.75113 0.95782 0.92831 0.74480 0.28111 0.13558 0.07297 0.51547 0.26478 0.51412 0.29226 0.51341 0.27876 0.51392 0.28221 0.51226 0.26652 0.51375 0.28093 0.51012 0.24668 0.51217 0.27928 0.51310 0.27542 0.50277 0.23910 0.51701 0.24177 0.51665 0.23439 0.50251 0.18802 0.51978 0.25194 0.49700 0.20634 0.49929 0.24034 0.50775 0.24293 0.49551 0.21711 0.50538 0.20081 0.50795 0.22329 -2.0645 2.6814 2.5812 4.2562 -115.7803 -136.5425 -128.9780 19.0090 5.7778 -10.8695 11.3200 -9.4422 -1.8777 19.0090 5.7778 -10.8695 109.2998 -28.7292 -30.5572 22.1384 15.0411 -47.4350 46.1310 -25.9197 -0.6523 21.3560 -13353.6260 -1540.1811 -730.2675 434.5298 695.7875 161.0191 -36.2207 141.3147 -18.4054 -2658.2676 -2444.5020 -362.3308 -214.8384 107.1993 84.3131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6323999999998 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.638485 0.000000 5.258761 7.114922 0.000000 11.605244 2.333508 7.801591 0.000000 5.225699 6.454487 2.366965 6.613178 0.000000 3.214995 8.628681 2.336384 8.925763 2.341210 0.000000 13.551269 4.761500 10.034123 2.936716 8.954297 11.174830 0.000000 12.061889 4.467320 8.724846 2.498593 7.614111 9.780192 1.546339 0.000000 13.846275 3.737031 9.900798 2.505482 8.959225 11.219971 1.547031 2.539133 0.000000 11.208104 3.691454 7.904444 1.481325 6.545590 8.810953 2.557841 1.550430 2.962356 0.000000 13.080398 2.785043 9.169059 1.483121 8.048997 10.363525 2.543213 2.944660 1.545534 2.491827 0.000000 10.912023 1.276652 6.740381 1.397902 5.774904 8.044592 4.151673 3.559525 3.500528 2.559098 2.477617 0.000000 9.408555 2.412425 5.362475 2.498393 4.271761 6.550686 5.159620 4.175325 4.819131 3.026252 3.854247 1.506888 0.000000 8.817198 2.929558 4.273536 3.694712 3.768849 5.835977 6.125773 5.086489 5.734208 4.201069 4.956205 2.513708 1.417564 0.000000 8.737563 3.603306 5.392351 3.079746 3.726097 6.065979 5.655692 4.564812 5.560208 3.181848 4.474807 2.570683 1.419197 2.434885 0.000000 6.604250 5.060497 2.997666 5.228711 1.420093 3.713999 7.647850 6.371383 7.571880 5.272142 6.653612 4.356276 2.853398 2.443001 2.456522 0.000000 7.458989 4.290295 2.916524 4.912766 2.504443 4.444082 7.298155 6.107890 7.052549 5.187161 6.257848 3.824699 2.468635 1.407329 2.832524 1.422196 0.000000 7.364388 4.767609 4.398536 4.459486 2.426212 4.738306 6.908206 5.682137 6.909700 4.396171 5.875495 3.852497 2.455217 2.808294 1.406148 1.422661 2.454394 0.000000 4.514834 7.301486 1.268085 7.709637 1.405538 1.398570 9.992489 8.636753 9.959239 7.690297 9.130280 6.763171 5.289684 4.474094 4.985040 2.538935 3.071361 3.774253 0.000000 2.818128 9.738740 2.832050 10.190871 3.713934 1.462525 12.394915 10.992809 12.416620 10.105679 11.617036 9.246206 7.777677 6.906186 7.424579 5.007238 5.499551 6.138308 2.488636 0.000000 1.905313 10.764162 3.891298 11.002857 4.650414 2.493679 12.973676 11.505263 13.151963 10.739005 12.461539 10.170147 8.693472 7.862587 8.293134 5.943645 6.477150 6.997562 3.549520 1.528251 0.000000 14.192028 5.567252 10.671125 3.943193 9.730826 11.887203 1.106238 2.191958 2.195860 3.518790 3.508762 5.049691 6.031525 6.862444 6.602007 8.448441 8.020831 7.802407 10.698037 13.054607 13.561896 0.000000 13.935966 5.375581 10.670753 3.346057 9.386721 11.638455 1.110475 2.181835 2.182541 2.843067 2.827466 4.700214 5.677612 6.793957 5.950701 8.110096 7.922035 7.208654 10.515773 12.919343 13.493356 1.779927 0.000000 11.797635 4.275236 8.214404 2.797780 7.383253 9.466269 2.183286 1.107788 2.825777 2.176525 3.364912 3.489367 4.023522 4.654271 4.665830 6.143941 5.680170 5.695336 8.268960 10.589984 11.087588 2.505128 3.095758 0.000000 11.972542 5.494563 9.056087 3.442267 7.851130 9.932374 2.198024 1.107329 3.507895 2.176771 3.941957 4.492580 4.874381 5.762808 5.032165 6.724036 6.617774 5.994880 8.882198 11.147120 11.528429 2.554876 2.502206 1.785206 0.000000 13.700984 3.460100 9.511156 2.803829 8.826371 11.015467 2.188503 2.831547 1.106988 3.381603 2.173281 3.424842 4.717971 5.386319 5.686807 7.437099 6.731076 6.975142 9.704822 12.129634 12.867072 2.514673 3.099293 2.668249 3.853317 0.000000 14.925230 4.460977 10.938656 3.449850 9.996887 12.271875 2.197012 3.506440 1.106832 3.959049 2.176778 4.412058 5.805711 6.727328 6.529020 8.600495 8.072139 7.904745 11.006763 13.473248 14.236176 2.559594 2.500298 3.846586 4.361566 1.783773 0.000000 10.128288 3.915237 6.966894 2.119152 5.566719 7.791347 3.508254 2.186104 3.943434 1.100123 3.427892 2.667938 2.545133 3.605949 2.507012 4.355055 4.383866 3.529872 6.703310 9.082981 9.670640 4.350638 3.853187 2.471831 2.526706 4.174698 4.988000 0.000000 11.542521 4.415770 8.588949 2.121835 6.994627 9.265241 2.850045 2.185066 3.394530 1.110977 2.792820 3.307898 3.735469 5.034071 3.535342 5.794296 5.926650 4.709436 8.236985 10.621457 11.242018 3.858769 2.685569 3.090464 2.477413 4.079454 4.208736 1.789603 0.000000 13.448520 3.645802 9.816418 2.109983 8.478256 10.817154 2.825801 3.359652 2.183718 2.772585 1.110362 3.233952 4.458078 5.704529 4.777547 7.127226 6.922710 6.169139 9.653816 12.132307 12.970687 3.841382 2.656826 4.049524 4.171618 3.090001 2.487786 3.767952 2.612521 0.000000 13.368482 2.282115 9.192049 2.094909 8.219349 10.506202 3.507220 3.926377 2.197485 3.410833 1.101459 2.496675 3.979447 4.937924 4.764281 6.810142 6.288296 6.143485 9.236364 11.717186 12.664521 4.359939 3.850122 4.157502 4.971219 2.481438 2.553327 4.206084 3.771796 1.801465 0.000000 9.564120 2.682822 4.714455 3.930691 4.667082 6.555869 6.158390 5.272901 5.599400 4.618603 4.985624 2.682213 2.164189 1.094919 3.421586 3.436605 2.170358 3.902549 5.161474 7.485773 8.449513 6.794395 6.945638 4.683073 6.054136 5.064694 6.539331 4.194090 5.557150 5.876057 4.824441 0.000000 9.412688 3.898972 6.425895 2.869447 4.590399 6.898907 5.326838 4.367189 5.307708 2.850383 4.128795 2.803765 2.183611 3.432796 1.095732 3.443823 3.927757 2.164856 5.920421 8.303133 9.133535 6.345022 5.425874 4.725959 4.778787 5.645837 6.201156 2.401144 2.867504 4.185988 4.533242 4.331256 0.000000 7.197572 4.984069 2.196065 5.841717 2.750759 4.168326 8.115584 6.930315 7.835431 6.141357 7.134615 4.695985 3.460203 2.183246 3.923485 2.175116 1.091010 3.440421 2.777679 4.984286 5.983315 8.760941 8.814182 6.379220 7.435547 7.397119 8.846466 5.341207 6.940877 7.871067 7.099422 2.518426 5.018606 0.000000 7.035962 5.697709 4.911181 5.157101 2.637917 4.719200 7.488424 6.260408 7.605928 4.931588 6.530857 4.735022 3.445354 3.906034 2.168907 2.188308 3.451174 1.097996 4.041265 6.175858 6.956815 8.406864 7.654175 6.408430 6.438305 7.787268 8.572638 4.075409 5.026459 6.665773 6.866955 4.999961 2.483639 4.349614 0.000000 4.922446 7.018654 3.245036 6.947668 1.022402 2.452271 9.260955 7.913222 9.351688 6.769801 8.382150 6.244344 4.759386 4.512844 3.927225 2.070128 3.378547 2.523678 2.081355 3.914592 4.735131 10.076908 9.585315 7.808074 8.062698 9.328734 10.376211 5.786586 7.067920 8.690222 8.615795 5.490792 4.604077 3.752198 2.284183 0.000000 3.804527 9.396865 2.304970 10.038839 3.887720 2.069456 12.230321 10.863248 12.172231 10.047200 11.430882 9.012202 7.598305 6.569835 7.448911 4.992416 5.192896 6.271428 2.498663 1.106986 2.156547 12.849104 12.834854 10.366531 11.088810 11.794506 13.220402 9.055211 10.661488 12.032577 11.469869 7.006679 8.410019 4.492328 6.496879 4.347343 0.000000 3.000747 10.329872 3.599764 10.875650 4.345270 2.122345 13.206255 11.835619 13.164801 10.863977 12.278984 9.892041 8.432738 7.592238 8.030168 5.657561 6.197289 6.723935 3.223241 1.106561 2.168278 13.912026 13.698722 11.472706 12.022959 12.903038 14.200283 9.865307 11.334124 12.757492 12.324310 8.176844 8.870389 5.702605 6.684981 4.430742 1.791669 0.000000 2.861973 8.973093 3.255934 9.067074 2.530395 1.021878 11.295254 9.888572 11.417887 8.858645 10.513869 8.292178 6.788542 6.267448 6.098896 3.946670 4.931436 4.707753 2.124179 2.131374 2.808570 12.042744 11.670124 9.678746 9.969387 11.308105 12.464526 7.831164 9.198848 10.871583 10.717593 7.095449 6.809660 4.851281 4.452760 2.207106 2.984988 2.536575 0.000000 2.435619 10.421614 3.772478 10.537991 4.522203 2.758094 12.328345 10.836577 12.587233 10.182337 12.001028 9.773571 8.322370 7.496977 7.972685 5.695434 6.164146 6.741919 3.508567 2.199290 1.099261 12.856199 12.873132 10.382897 10.807068 12.282715 13.683989 9.102712 10.720527 12.537294 12.266112 8.063829 8.820709 5.687641 6.763858 4.682078 2.551877 3.103452 3.106556 0.000000 2.434243 11.635057 4.605074 11.977765 5.655645 3.451764 13.938400 12.475619 14.090482 11.747275 13.425162 11.101559 9.642020 8.732367 9.311306 6.923813 7.348868 8.033552 4.460845 2.194331 1.099974 14.498642 14.492997 12.009612 12.510532 13.757547 15.173304 10.684554 12.284124 13.969249 13.595051 9.241931 10.178750 6.751503 8.026777 5.788832 2.541635 2.504597 3.819677 1.817963 0.000000 0.8247901 0.0755902 0.0726497 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= 238 238 238 238 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 11243 LenP2D= 35102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1356.70676998785 -1356.56246699245 0.144302995402 -1356.98118512407 -0.418718131617 -1357.00051509872 -0.019329974648 -1357.12438078525 -0.123865686530 -1357.13530574485 -0.010924959607 -1357.13894868994 -0.003642945084 -1357.13920868339 -0.000259993451 -1357.13923678843 -0.000028105042 -1357.13957288120 -0.000336092766 -1357.13957553393 -0.000002652730 -1357.13957449307 0.000001040861 -1357.13957675759 -0.000002264529 -1357.13957680424 -0.000000046648 -1357.13957680712 -0.000000002875 -1357.13957680730 -0.000000000179 -1357.13957680737 -0.000000000070 -1357.13957680731 0.000000000053 -1357.13957681 18 1.352078522368e+03 -6.612584850954e+03 2.189369636693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. -8.12224258e-01 1.05495439e+00 1.01553728e+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 17 8 8 7 7 7 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 -0.012818264 0.003368066 0.036678795 0.026791280 -0.055435555 -0.039301239 0.013411311 0.031721596 -0.055339876 -0.003187760 0.009900089 -0.008324161 -0.002829895 0.002073357 -0.008590211 0.005125224 0.009868541 -0.006073707 0.002756024 0.007121091 -0.003723889 -0.003133792 0.004546205 -0.000041535 0.003129965 -0.000986614 -0.004677245 -0.004200063 -0.003076344 0.009391399 0.003430552 -0.012464732 0.005272664 -0.011569335 0.043318192 0.038623142 0.011325322 0.003084374 -0.002289067 0.003318147 0.000488193 -0.002522686 0.004036247 -0.004051220 0.007032997 -0.018843828 -0.000243315 0.008996692 -0.006847747 0.007152208 -0.014632821 -0.001999226 -0.000075329 -0.001293759 -0.017901673 -0.036919724 0.058465026 -0.000382134 -0.014013759 -0.010776085 0.010539670 0.008796948 -0.032677548 0.000241214 0.000662605 -0.000357686 0.000247327 -0.000533192 0.002344834 -0.000424228 -0.002172962 -0.000384814 -0.000549454 0.000698731 0.001764928 -0.001564032 -0.000902049 0.001016945 0.001376902 -0.000558535 0.001162237 0.006018822 -0.002019400 -0.001818509 -0.000269393 0.001120601 -0.002965241 -0.000732384 0.001540960 -0.001519875 -0.006092433 0.006766939 0.003383361 0.001075467 0.001000893 -0.002156694 0.001569801 -0.000770834 0.001711911 0.001358326 -0.002332190 0.004911917 -0.004276930 -0.002191526 0.004989799 -0.001382541 0.000958090 -0.001220323 0.000096298 -0.000045691 0.011363266 0.004187514 0.005597220 -0.000028000 0.000867771 -0.003123064 0.002558467 -0.002948516 -0.004900795 -0.000242745 0.001050442 -0.002968071 0.001289339 0.058465026 0.013868333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1357.16037759552 -1357.16039681364 -0.000019218126 -1357.16039607480 0.000000738847 -1357.16039695206 -0.000000877267 -1357.16039700381 -0.000000051749 -1357.16039700929 -0.000000005473 -1357.16039701053 -0.000000001240 -1357.16039701059 -0.000000000064 -1357.16039701058 0.000000000008 -1357.16039701 9 1.351443170173e+03 -6.521498634049e+03 2.144184846597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699825 -18.740945 -18.717591 -14.051084 -14.037927 -14.021676 -10.041924 -9.987506 -9.971252 -9.963297 -9.957483 -9.933500 -9.920626 -9.915393 -9.914959 -9.912895 -9.905656 -9.900502 -9.899664 -9.897184 -9.893814 -9.178494 -7.003945 -6.991004 -6.990446 -0.971965 -0.930583 -0.877537 -0.856571 -0.846708 -0.781980 -0.773437 -0.723705 -0.702999 -0.689340 -0.681590 -0.674589 -0.621028 -0.600506 -0.573882 -0.571468 -0.560328 -0.548800 -0.527827 -0.517724 -0.491984 -0.487244 -0.464973 -0.454229 -0.422434 -0.419655 -0.412976 -0.409188 -0.405651 -0.399349 -0.396346 -0.390763 -0.379529 -0.377279 -0.374932 -0.369728 -0.363757 -0.351877 -0.347293 -0.339585 -0.335337 -0.328154 -0.319582 -0.308997 -0.306311 -0.293207 -0.285332 -0.280405 -0.272534 -0.269215 -0.265803 -0.231776 -0.228703 -0.224011 -0.203088 -0.192941 -0.184074 -0.059190 -0.043667 -0.041149 -0.008487 0.019965 0.024001 0.073908 0.084520 0.088779 0.091088 0.092869 0.094879 0.100774 0.105304 0.108859 0.110294 0.111726 0.120629 0.137909 0.142015 0.152919 0.154585 0.158819 0.162104 0.164111 0.169714 0.171369 0.173007 0.176103 0.182934 0.191070 0.195874 0.199136 0.205507 0.217153 0.219860 0.226975 0.231229 0.233232 0.244337 0.246968 0.258042 0.265668 0.273527 0.276904 0.282039 0.283299 0.291305 0.292999 0.299195 0.305308 0.309618 0.312668 0.320052 0.325205 0.334387 0.336107 0.341717 0.345425 0.352340 0.355426 0.372910 0.376000 0.381940 0.389537 0.395434 0.398512 0.411610 0.420035 0.420142 0.432139 0.437705 0.440213 0.449120 0.460559 0.468805 0.472170 0.475828 0.487243 0.497040 0.503110 0.511941 0.521594 0.533016 0.546291 0.550690 0.573641 0.582269 0.596644 0.618587 0.626701 0.631750 0.636002 0.655895 0.661870 0.677828 0.695632 0.714269 0.720173 0.722190 0.759214 0.774831 0.784576 0.790283 0.806488 0.808824 0.837556 0.848735 0.851389 0.878990 0.885121 0.902062 0.904970 0.910695 0.930671 0.934805 0.953520 0.960800 0.974055 0.983383 0.996233 1.013624 1.024577 1.031531 1.045649 1.062970 1.070717 1.084583 1.091156 1.105034 1.113093 1.121469 1.127348 1.135002 1.148838 1.175610 1.189779 1.201220 1.220065 1.235372 1.281134 1.328492 1.354639 1.379901 1.387134 1.425361 1.452238 1.479465 1.503067 1.693857 1.715663 5.889978 5.901065 5.913505 8.629466 22.294331 22.384774 22.468572 22.477018 22.520052 22.572523 22.576806 22.584330 22.587191 22.602502 22.656852 22.663211 22.665887 22.724114 22.784650 31.456360 31.502974 31.518809 41.542193 41.578332 217.500096 137.017165 29.117753 29.117713 22.044976 22.046179 22.046564 15.960259 15.956836 15.958024 15.957217 15.958393 15.958282 15.958026 15.954358 15.954570 15.953796 15.954239 15.954049 15.957857 15.958517 15.957886 21.398284 20.480161 20.496866 20.497739 2.323843 2.394254 2.203359 1.918610 2.025055 1.983757 2.027530 1.489470 1.802702 1.540768 1.621979 1.888684 1.702017 1.693273 1.440295 1.562734 1.548629 1.601019 1.422599 1.538802 1.219218 1.377818 1.249494 1.303793 1.421091 1.238287 1.364205 1.134218 1.359084 1.215765 1.284988 1.372193 1.294972 1.317907 1.349161 1.335981 2.113496 1.727109 1.229679 1.701727 1.326718 1.618745 1.558277 1.275533 1.370991 1.346510 1.214121 1.380222 1.977351 1.910048 2.304594 1.369105 1.817401 2.362467 1.889646 1.825574 2.219005 1.782785 2.410931 1.391594 2.225924 1.999334 1.405572 1.493048 1.257406 1.463026 1.227213 1.242337 1.318541 1.203286 1.241098 1.484667 1.484106 1.460960 1.225643 1.393271 1.018347 1.392502 1.304950 1.481418 1.360362 1.459163 1.566506 1.529607 1.326159 1.376745 1.416498 1.614863 1.296236 1.562916 1.399272 1.179757 1.244753 1.478294 1.178995 1.680554 1.535777 1.303002 1.538340 1.438954 1.390237 1.568293 1.377079 1.359808 1.541961 1.494556 1.578259 1.556760 2.187416 1.625024 1.718139 1.666840 1.627004 1.465711 1.878732 2.008947 1.622925 1.577435 1.408530 2.314586 2.002169 2.351542 2.498870 1.934995 1.922441 2.098864 1.984828 2.490960 2.091320 1.919690 2.040077 2.106894 2.251621 2.223208 2.138997 2.402564 2.503385 2.905471 2.059921 2.262263 1.967606 2.151147 2.567678 2.295335 2.147729 2.892626 2.685748 2.373280 2.743065 2.510109 2.253045 2.141037 2.153203 3.114919 2.823587 2.568988 2.118642 2.459426 2.416559 2.731197 2.660526 3.035548 2.773141 2.823908 2.633155 2.800875 2.751161 2.825718 2.775158 2.886396 2.777106 2.937837 2.848627 2.974171 3.031457 2.956102 2.956858 2.951689 2.992909 2.987871 2.817307 2.979877 2.836866 2.853428 2.669789 2.644038 2.638579 2.698559 2.659251 2.741496 2.716874 2.786744 2.740021 2.741029 2.806999 2.766559 2.710522 2.786922 2.878902 2.727209 3.551491 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5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22405 0.97385 1.01269 1.07910 0.93182 1.80095 1.80263 1.78387 0.22802 0.22792 0.22923 0.89404 0.91508 0.67820 0.95712 0.99536 0.60634 1.13252 0.85920 0.97024 0.87205 1.28690 1.05941 1.02852 0.43285 0.33550 0.30636 1.13250 0.85923 0.97039 0.85839 1.29547 1.07952 1.01325 0.45095 0.41295 0.22384 1.15922 0.83107 0.81999 0.70572 0.95397 1.02026 1.09474 0.08496 0.20254 0.26161 1.15909 0.83120 0.81821 0.74312 0.96298 1.19582 0.97351 0.15348 0.49426 0.15462 1.15910 0.83127 0.81707 0.70818 0.93976 1.21582 0.96948 0.10575 0.50947 0.15675 1.17430 0.81429 0.72344 0.62219 0.86510 0.88676 0.90213 0.10155 0.14249 0.16872 1.17430 0.81425 0.72453 0.61961 0.86624 0.87665 0.91411 0.07446 0.12248 0.19045 1.17429 0.81427 0.72445 0.61774 0.90817 0.85313 0.89845 0.16686 0.05015 0.17429 1.17432 0.81423 0.73178 0.64662 0.95493 0.79429 0.88570 0.17973 0.05999 0.15676 1.17430 0.81424 0.73160 0.63580 0.75921 0.93575 0.94437 0.05410 0.13927 0.20289 1.17452 0.81398 0.78670 0.26657 0.89934 0.79153 0.80094 0.10359 0.12743 0.10934 1.17433 0.81394 0.75164 0.44330 0.89604 0.79980 0.91706 -0.06724 0.23621 -0.24513 1.17441 0.81395 0.75330 0.58650 0.92238 0.73265 0.94863 0.05284 0.22478 0.17577 1.17438 0.81400 0.75184 0.54707 0.92557 0.75804 0.92906 0.05731 0.24067 0.11790 1.17441 0.81409 0.76736 0.31211 0.80844 0.79782 0.95706 -0.09652 0.19504 -0.21662 1.17434 0.81406 0.74937 0.56393 0.93906 0.76897 0.92240 0.06260 0.24040 0.11075 1.17432 0.81410 0.74371 0.55642 0.91975 0.80351 0.91073 0.13860 0.27396 0.14209 1.17448 0.81444 0.79244 0.11799 0.84973 0.78326 0.86083 0.10142 0.15595 0.05239 1.17428 0.81432 0.73205 0.60758 0.82223 0.90266 0.92501 0.04920 0.10460 0.19326 1.17450 0.81410 0.73882 0.75925 0.94291 0.93763 0.69349 0.22832 0.16350 0.09889 0.51500 0.26281 0.51289 0.29868 0.51204 0.27901 0.51313 0.28543 0.51187 0.26666 0.51328 0.28470 0.51524 0.23445 0.51356 0.28673 0.51387 0.28161 0.50760 0.23010 0.51186 0.22482 0.51639 0.23367 0.50521 0.18622 0.51586 0.26689 0.49907 0.20824 0.49990 0.22884 0.51105 0.24304 0.49251 0.20994 0.50867 0.21120 0.50924 0.22118 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 Cl O O N N N 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 -0.084086 -0.283549 -0.296495 -0.134086 -0.486267 -0.412636 -0.400955 -0.377062 -0.381789 -0.398348 -0.391520 0.126057 0.280059 -0.385217 -0.315845 0.486808 -0.345864 -0.477192 0.297086 -0.325174 -0.551403 0.222185 0.188430 0.208944 0.201442 0.221470 0.202013 0.250308 0.199707 0.204525 0.262294 0.263315 0.249933 0.308572 0.217243 0.292688 0.271263 0.245902 0.297544 0.280126 0.269577 0.00000 -4.95093030e-01 1.13567443e+00 1.73132286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2584 2.8866 4.4006 5.4112 -113.4382 -137.2461 -131.6534 14.0878 11.3571 -7.9357 14.0077 -9.8002 -4.2075 14.0878 11.3571 -7.9357 208.3262 -43.4027 11.2038 54.8267 -9.4183 -49.5801 59.8888 -15.9150 1.1735 10.3666 -16191.1482 -1024.1716 -860.4378 170.7463 1130.5045 -145.0759 -167.9052 179.7119 -170.7504 -2982.9513 -3002.8899 -335.2203 -252.2399 117.0302 -19.4773 0 -1357.160397 7.094E-9 9.014E-6 10.4144051,-7.2862028,-3.1282023,10.4739188,8.4437494,-5.9000308 C01 [X(C15H20Cl1N3O2)] -0.495093 1.1356744 1.7313229 @ 0.000005413 -0.000001454 -0.000020521 0.000006264 -0.000021786 -0.000014809 0.000002042 -0.000004919 -0.000011288 -0.000007688 -0.000009881 -0.000015846 -0.000012325 0.000026720 -0.000004279 0.000018904 -0.000004893 -0.000002076 -0.000003415 -0.000006450 -0.000007962 0.000000954 0.000002476 -0.000008628 0.000004567 0.000010135 0.000001548 -0.000002020 0.000014037 0.000010094 -0.000002671 0.000000266 0.000003792 0.000002029 0.000022571 0.000039948 -0.000003433 -0.000002008 -0.000007525 0.000001702 -0.000009010 0.000002169 0.000004225 0.000007174 0.000006338 0.000016228 -0.000020884 -0.000003158 -0.000000490 0.000013363 0.000002257 -0.000008659 -0.000002602 0.000007538 -0.000008181 -0.000015691 0.000025330 -0.000005636 -0.000002211 -0.000002052 -0.000008685 -0.000000459 0.000019030 0.000000956 0.000001742 -0.000008192 0.000000721 0.000006367 -0.000005260 -0.000001258 -0.000002236 -0.000005453 -0.000000656 0.000003944 -0.000008818 -0.000002160 -0.000009057 0.000000514 0.000000910 -0.000000814 0.000000479 0.000002572 0.000003195 -0.000005871 0.000001598 0.000005035 -0.000004080 -0.000001050 0.000000466 0.000004282 0.000002871 -0.000001017 0.000008474 0.000001164 -0.000005938 0.000004937 -0.000001056 0.000007351 0.000003470 -0.000003642 -0.000011244 0.000004703 0.000000591 0.000006634 0.000002391 0.000004190 0.000008202 0.000001925 0.000007296 -0.000007768 0.000005670 -0.000003623 0.000004580 0.000005835 -0.000006554 0.000001072 -0.000005263 -0.000000995 -0.000002648 -0.000011393 -0.000000997 -0.000002358 -0.000008250 289.6323999999998 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266226 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6323999999998 0 1 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30388.inp" -scrdir="/scratch/" chk=000266226-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 000266226 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000041 0.119375 0.026551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.904931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.7102162172 258 596 258 82 82 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 41 41 41 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 0 289.6323999999998 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.638485 0.000000 5.258761 7.114921 0.000000 11.605244 2.333508 7.801591 0.000000 5.225699 6.454487 2.366965 6.613178 0.000000 3.214995 8.628681 2.336384 8.925763 2.341210 0.000000 13.551269 4.761501 10.034122 2.936716 8.954296 11.174829 0.000000 12.061889 4.467320 8.724846 2.498592 7.614110 9.780191 1.546339 0.000000 13.846275 3.737032 9.900798 2.505482 8.959226 11.219971 1.547031 2.539134 0.000000 11.208104 3.691454 7.904444 1.481325 6.545590 8.810953 2.557841 1.550430 2.962357 0.000000 13.080398 2.785044 9.169059 1.483121 8.048997 10.363525 2.543213 2.944660 1.545535 2.491827 0.000000 10.912023 1.276653 6.740381 1.397901 5.774904 8.044592 4.151673 3.559525 3.500529 2.559099 2.477617 0.000000 9.408555 2.412425 5.362475 2.498392 4.271762 6.550686 5.159620 4.175324 4.819131 3.026252 3.854246 1.506888 0.000000 8.817198 2.929557 4.273536 3.694711 3.768850 5.835977 6.125772 5.086488 5.734208 4.201068 4.956205 2.513708 1.417563 0.000000 8.737563 3.603306 5.392350 3.079746 3.726097 6.065979 5.655692 4.564811 5.560209 3.181848 4.474807 2.570683 1.419197 2.434885 0.000000 6.604250 5.060496 2.997666 5.228710 1.420093 3.714000 7.647849 6.371382 7.571880 5.272141 6.653611 4.356276 2.853398 2.443001 2.456522 0.000000 7.458989 4.290295 2.916523 4.912765 2.504443 4.444082 7.298155 6.107890 7.052549 5.187161 6.257848 3.824699 2.468635 1.407329 2.832524 1.422196 0.000000 7.364388 4.767608 4.398536 4.459486 2.426212 4.738306 6.908205 5.682136 6.909700 4.396170 5.875495 3.852497 2.455218 2.808295 1.406148 1.422661 2.454394 0.000000 4.514834 7.301485 1.268084 7.709637 1.405538 1.398570 9.992488 8.636753 9.959240 7.690296 9.130280 6.763171 5.289684 4.474094 4.985040 2.538935 3.071360 3.774254 0.000000 2.818128 9.738740 2.832050 10.190871 3.713934 1.462525 12.394914 10.992809 12.416621 10.105679 11.617036 9.246206 7.777678 6.906187 7.424579 5.007238 5.499552 6.138309 2.488637 0.000000 1.905313 10.764162 3.891297 11.002856 4.650413 2.493679 12.973676 11.505262 13.151963 10.739004 12.461539 10.170147 8.693472 7.862587 8.293134 5.943645 6.477149 6.997562 3.549519 1.528250 0.000000 14.192028 5.567253 10.671125 3.943193 9.730826 11.887203 1.106239 2.191958 2.195860 3.518790 3.508762 5.049692 6.031525 6.862444 6.602008 8.448441 8.020832 7.802407 10.698037 13.054607 13.561896 0.000000 13.935966 5.375582 10.670753 3.346058 9.386721 11.638455 1.110475 2.181836 2.182541 2.843067 2.827466 4.700214 5.677612 6.793957 5.950701 8.110096 7.922035 7.208654 10.515774 12.919344 13.493356 1.779927 0.000000 11.797635 4.275237 8.214404 2.797781 7.383253 9.466268 2.183286 1.107788 2.825778 2.176525 3.364912 3.489367 4.023522 4.654271 4.665831 6.143940 5.680170 5.695336 8.268960 10.589984 11.087587 2.505128 3.095759 0.000000 11.972541 5.494564 9.056086 3.442268 7.851130 9.932374 2.198024 1.107330 3.507895 2.176771 3.941957 4.492580 4.874381 5.762808 5.032165 6.724035 6.617774 5.994879 8.882197 11.147120 11.528428 2.554877 2.502207 1.785207 0.000000 13.700984 3.460100 9.511155 2.803829 8.826370 11.015467 2.188504 2.831548 1.106989 3.381604 2.173282 3.424842 4.717970 5.386318 5.686807 7.437098 6.731075 6.975141 9.704821 12.129634 12.867071 2.514673 3.099294 2.668249 3.853317 0.000000 14.925230 4.460978 10.938656 3.449850 9.996887 12.271875 2.197012 3.506440 1.106832 3.959050 2.176778 4.412058 5.805710 6.727328 6.529020 8.600494 8.072140 7.904744 11.006763 13.473249 14.236176 2.559594 2.500298 3.846586 4.361567 1.783774 0.000000 10.128288 3.915238 6.966894 2.119152 5.566719 7.791347 3.508253 2.186103 3.943434 1.100122 3.427892 2.667938 2.545133 3.605949 2.507013 4.355055 4.383867 3.529872 6.703311 9.082982 9.670640 4.350639 3.853188 2.471831 2.526706 4.174699 4.988000 0.000000 11.542521 4.415771 8.588949 2.121835 6.994627 9.265241 2.850044 2.185065 3.394530 1.110977 2.792820 3.307898 3.735469 5.034071 3.535342 5.794295 5.926650 4.709435 8.236985 10.621457 11.242018 3.858770 2.685570 3.090464 2.477413 4.079454 4.208736 1.789602 0.000000 13.448521 3.645804 9.816418 2.109984 8.478257 10.817154 2.825801 3.359652 2.183718 2.772586 1.110363 3.233952 4.458078 5.704529 4.777547 7.127226 6.922711 6.169139 9.653817 12.132308 12.970687 3.841382 2.656826 4.049525 4.171618 3.090001 2.487785 3.767952 2.612521 0.000000 13.368483 2.282116 9.192049 2.094910 8.219349 10.506203 3.507221 3.926378 2.197486 3.410834 1.101459 2.496675 3.979447 4.937924 4.764281 6.810142 6.288297 6.143486 9.236364 11.717187 12.664521 4.359940 3.850122 4.157503 4.971220 2.481439 2.553327 4.206084 3.771796 1.801466 0.000000 9.564120 2.682821 4.714455 3.930690 4.667082 6.555869 6.158390 5.272900 5.599400 4.618603 4.985624 2.682213 2.164189 1.094918 3.421585 3.436605 2.170358 3.902549 5.161474 7.485773 8.449512 6.794395 6.945638 4.683072 6.054135 5.064693 6.539331 4.194090 5.557149 5.876057 4.824441 0.000000 9.412688 3.898972 6.425894 2.869447 4.590399 6.898907 5.326837 4.367189 5.307709 2.850383 4.128794 2.803765 2.183611 3.432796 1.095732 3.443822 3.927757 2.164855 5.920421 8.303133 9.133535 6.345023 5.425874 4.725959 4.778787 5.645837 6.201156 2.401145 2.867504 4.185989 4.533242 4.331256 0.000000 7.197572 4.984068 2.196065 5.841716 2.750760 4.168326 8.115584 6.930315 7.835432 6.141357 7.134615 4.695985 3.460203 2.183247 3.923485 2.175115 1.091010 3.440421 2.777679 4.984286 5.983315 8.760941 8.814182 6.379220 7.435547 7.397118 8.846466 5.341207 6.940877 7.871068 7.099423 2.518426 5.018606 0.000000 7.035961 5.697709 4.911180 5.157101 2.637916 4.719200 7.488424 6.260408 7.605929 4.931588 6.530857 4.735023 3.445355 3.906035 2.168907 2.188308 3.451174 1.097995 4.041264 6.175858 6.956813 8.406865 7.654176 6.408431 6.438306 7.787268 8.572638 4.075410 5.026459 6.665774 6.866956 4.999960 2.483639 4.349613 0.000000 4.922446 7.018654 3.245036 6.947668 1.022402 2.452271 9.260954 7.913222 9.351689 6.769801 8.382150 6.244344 4.759386 4.512845 3.927225 2.070128 3.378547 2.523678 2.081355 3.914593 4.735131 10.076908 9.585315 7.808074 8.062697 9.328734 10.376211 5.786587 7.067920 8.690223 8.615795 5.490791 4.604077 3.752198 2.284183 0.000000 3.804527 9.396865 2.304971 10.038839 3.887720 2.069456 12.230321 10.863248 12.172231 10.047200 11.430882 9.012203 7.598306 6.569835 7.448912 4.992417 5.192897 6.271428 2.498664 1.106985 2.156546 12.849104 12.834855 10.366531 11.088810 11.794506 13.220402 9.055212 10.661487 12.032578 11.469870 7.006679 8.410019 4.492328 6.496878 4.347343 0.000000 3.000747 10.329872 3.599764 10.875650 4.345271 2.122346 13.206255 11.835619 13.164801 10.863977 12.278984 9.892042 8.432739 7.592239 8.030169 5.657562 6.197289 6.723936 3.223241 1.106561 2.168277 13.912026 13.698722 11.472706 12.022959 12.903038 14.200283 9.865307 11.334123 12.757493 12.324311 8.176844 8.870389 5.702605 6.684981 4.430742 1.791670 0.000000 2.861973 8.973092 3.255933 9.067073 2.530394 1.021878 11.295254 9.888572 11.417887 8.858644 10.513869 8.292178 6.788542 6.267449 6.098896 3.946671 4.931436 4.707753 2.124179 2.131374 2.808569 12.042744 11.670124 9.678746 9.969387 11.308104 12.464526 7.831165 9.198848 10.871583 10.717594 7.095448 6.809660 4.851280 4.452760 2.207106 2.984987 2.536575 0.000000 2.435619 10.421613 3.772478 10.537991 4.522203 2.758094 12.328345 10.836576 12.587233 10.182336 12.001028 9.773571 8.322370 7.496977 7.972685 5.695434 6.164146 6.741919 3.508567 2.199290 1.099261 12.856199 12.873133 10.382896 10.807068 12.282715 13.683989 9.102712 10.720526 12.537295 12.266112 8.063829 8.820708 5.687641 6.763858 4.682078 2.551876 3.103453 3.106556 0.000000 2.434243 11.635057 4.605075 11.977765 5.655645 3.451764 13.938400 12.475619 14.090483 11.747275 13.425162 11.101559 9.642020 8.732368 9.311307 6.923814 7.348868 8.033553 4.460846 2.194331 1.099975 14.498642 14.492998 12.009613 12.510532 13.757547 15.173304 10.684555 12.284124 13.969250 13.595052 9.241931 10.178751 6.751503 8.026777 5.788833 2.541634 2.504597 3.819677 1.817964 0.000000 C15H20ClN3O2 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 0 289.6323999999998 AuxInfo=1/0/N:7,8,9,14,15,17,18,21,20,10,11,13,16,12,19,1,6,5,4,2,3/E:(2,3)(4,5)(6,7)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:41ClO1O1NNNCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s4s8;s4s9;s2s4;s12;s13;s13;s5;s14s16;s15s16;s3s5s6;s6;s1s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s17;s18;s5;s20;s20;s6;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8247900 0.0755902 0.0726497 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= 14535 NPrTT= 72890 LenC2= 11243 LenP2D= 35102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.69D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1356.72080912076 -1355.82436456287 0.896444557889 -1356.58961245865 -0.765247895777 -1357.05893485469 -0.469322396043 -1357.09373940032 -0.034804545625 -1357.15116397664 -0.057424576326 -1357.15847298888 -0.007309012237 -1357.15971533272 -0.001242343841 -1357.16006621427 -0.000350881544 -1357.16017958553 -0.000113371269 -1357.16021391651 -0.000034330977 -1357.16021706311 -0.000003146603 -1357.16041767517 -0.000200612055 -1357.16041801366 -0.000000338495 -1357.16041785373 0.000000159931 -1357.16041812352 -0.000000269784 -1357.16041814748 -0.000000023965 -1357.16041814923 -0.000000001751 -1357.16041814931 -0.000000000080 -1357.16041814933 -0.000000000023 -1357.16041815 20 1.351443072504e+03 -6.521498396859e+03 2.144184689989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863272. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.20D+02 1.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.26D+02 2.08D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.60D-01 4.76D-02. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.22D-04 1.37D-03. 77 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.34D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.71D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.04D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.998 0.086 167.083 -0.836 -26.137 146.720 465.553 16.731 331.174 -2.616 -97.865 279.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3273.300S Sun Mar 4 06:43:03 2018 -100.69983 -18.74095 -18.71759 -14.05109 -14.03794 -14.02167 -10.04193 -9.98750 -9.97126 -9.96330 -9.95748 -9.93350 -9.92062 -9.91539 -9.91496 -9.91290 -9.90566 -9.90050 -9.89966 -9.89718 -9.89381 -9.17850 -7.00395 -6.99101 -6.99045 -0.97197 -0.93058 -0.87754 -0.85657 -0.84670 -0.78198 -0.77344 -0.72370 -0.70300 -0.68934 -0.68159 -0.67459 -0.62103 -0.60051 -0.57388 -0.57147 -0.56033 -0.54880 -0.52782 -0.51773 -0.49198 -0.48724 -0.46497 -0.45423 -0.42244 -0.41965 -0.41298 -0.40918 -0.40565 -0.39935 -0.39635 -0.39076 -0.37953 -0.37728 -0.37493 -0.36973 -0.36376 -0.35188 -0.34730 -0.33959 -0.33534 -0.32815 -0.31958 -0.30900 -0.30631 -0.29321 -0.28533 -0.28040 -0.27254 -0.26922 -0.26581 -0.23178 -0.22871 -0.22402 -0.20309 -0.19294 -0.18407 -0.05919 -0.04367 -0.04115 -0.00849 0.01997 0.02400 0.07391 0.08453 0.08878 0.09109 0.09287 0.09488 0.10079 0.10532 0.10886 0.11029 0.11173 0.12063 0.13791 0.14202 0.15292 0.15459 0.15882 0.16210 0.16412 0.16972 0.17137 0.17299 0.17610 0.18294 0.19106 0.19588 0.19914 0.20551 0.21718 0.21988 0.22697 0.23123 0.23322 0.24434 0.24694 0.25800 0.26568 0.27352 0.27693 0.28205 0.28331 0.29133 0.29300 0.29920 0.30530 0.30961 0.31266 0.32003 0.32518 0.33437 0.33611 0.34172 0.34542 0.35235 0.35542 0.37292 0.37598 0.38193 0.38953 0.39544 0.39853 0.41158 0.42003 0.42015 0.43213 0.43772 0.44022 0.44911 0.46058 0.46880 0.47220 0.47581 0.48723 0.49703 0.50310 0.51194 0.52157 0.53302 0.54629 0.55069 0.57364 0.58224 0.59665 0.61858 0.62668 0.63173 0.63599 0.65589 0.66185 0.67781 0.69563 0.71427 0.72017 0.72218 0.75919 0.77483 0.78459 0.79028 0.80649 0.80883 0.83757 0.84876 0.85139 0.87900 0.88512 0.90209 0.90498 0.91071 0.93067 0.93483 0.95351 0.96079 0.97405 0.98341 0.99623 1.01364 1.02457 1.03151 1.04567 1.06294 1.07072 1.08459 1.09115 1.10502 1.11308 1.12148 1.12734 1.13501 1.14884 1.17563 1.18978 1.20126 1.22008 1.23538 1.28114 1.32850 1.35465 1.37988 1.38712 1.42535 1.45223 1.47945 1.50309 1.69384 1.71567 5.88997 5.90110 5.91346 8.62946 22.29433 22.38477 22.46857 22.47702 22.52005 22.57252 22.57681 22.58433 22.58719 22.60251 22.65685 22.66322 22.66589 22.72411 22.78465 31.45635 31.50297 31.51881 41.54218 41.57833 217.50009 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 Cl O O N N N 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 -0.084084 -0.283562 -0.296395 -0.134192 -0.486225 -0.412586 -0.400717 -0.377207 -0.381889 -0.398295 -0.391551 0.126282 0.279842 -0.385177 -0.315817 0.486712 -0.345855 -0.477156 0.296874 -0.325178 -0.551398 0.222147 0.188387 0.208968 0.201451 0.221481 0.202015 0.250309 0.199701 0.204527 0.262324 0.263294 0.249989 0.308586 0.217236 0.292689 0.271301 0.245910 0.297559 0.280131 0.269569 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 Cl O O N N N C C C C C C C C C C C C C C C -0.084084 -0.283562 -0.296395 -0.134192 -0.193536 -0.115027 0.009817 0.033213 0.041607 0.051715 0.075299 0.126282 0.279842 -0.121883 -0.065829 0.486712 -0.037269 -0.259921 0.296874 0.192033 -0.001698 0.00000 5.18552295e-01 2.00212406e+00 -5.04965092e-01 3.26998095e+02 8.59269630e-02 1.67082544e+02 -8.35977074e-01 -2.61366310e+01 1.46720399e+02 -8.6911 -2.3124 -0.0007 -0.0004 0.0013 6.4083 11.2177 23.7783 35.8058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.1767 23.4870 35.4454 47.6402 61.2567 64.8866 66.9204 87.4808 106.5320 112.4443 167.6360 173.4229 213.1726 234.7089 255.2423 276.0397 320.0584 325.0617 354.3120 373.6372 395.0699 406.1887 410.3170 414.4419 443.8766 471.7561 487.4287 526.1230 575.9328 588.6892 608.6418 612.7528 625.4884 676.1394 693.9929 704.9132 718.3077 756.9355 799.8728 811.9583 825.2436 830.2973 846.8989 858.7828 872.5502 881.4623 912.4835 947.4936 957.5755 962.8049 989.1555 993.9263 995.7854 1010.8489 1037.2923 1041.6466 1086.8030 1096.4845 1120.7928 1125.4308 1129.9376 1152.4087 1167.2973 1176.0353 1192.9798 1211.7677 1229.0496 1235.7473 1252.4702 1263.1074 1273.6501 1281.6487 1296.7720 1308.8051 1329.0374 1335.4216 1341.0889 1348.9016 1359.3684 1363.2278 1371.0125 1409.6292 1417.0686 1439.6536 1447.3117 1452.4855 1454.3457 1463.1981 1464.6454 1472.8027 1479.8621 1498.8436 1516.8451 1547.2031 1589.7907 1621.3226 1644.9211 2954.1594 2961.7915 2965.0488 2982.4249 2990.0969 2993.2989 3035.2521 3045.1935 3051.9461 3056.0222 3066.1109 3090.7193 3096.3966 3107.4377 3145.2519 3154.7242 3155.8539 3196.7989 3522.9537 3543.1784 6.7060 5.1028 4.6684 5.2405 5.5213 4.7244 4.2875 5.4264 5.9262 3.9220 4.8126 2.9200 4.9297 4.0014 3.0837 2.5318 2.8113 3.5787 4.3765 3.1488 2.4212 1.8301 2.2467 3.0014 3.0640 3.1284 2.8203 2.2842 2.3936 3.8817 1.6105 2.7345 6.5880 4.0513 6.3192 10.5294 4.2645 4.2587 1.5073 3.1821 3.2639 1.5167 1.4926 2.5022 1.7443 2.3607 2.7430 1.3295 1.3642 2.3359 2.5536 2.8778 1.3615 2.6623 2.1373 1.9126 1.4432 2.1936 2.3237 1.6155 2.2206 1.2971 1.4468 2.2489 1.1295 1.5315 2.3614 1.4148 1.3726 1.6126 2.2983 1.2257 1.1910 1.3768 1.2749 1.3885 1.4597 1.4476 2.4799 1.4008 1.6689 2.4434 4.1551 1.1057 1.1033 1.1275 1.0886 1.0856 1.0965 1.1068 1.6958 2.2411 3.1265 7.1466 5.4776 5.7662 4.4172 1.0699 1.0687 1.0645 1.0608 1.0610 1.0599 1.0960 1.1027 1.0957 1.1029 1.0629 1.0941 1.0926 1.0887 1.0947 1.1121 1.0910 1.0948 1.0763 1.0771 0.0000 0.0017 0.0035 0.0070 0.0122 0.0117 0.0113 0.0245 0.0396 0.0292 0.0797 0.0517 0.1320 0.1299 0.1184 0.1137 0.1697 0.2228 0.3237 0.2590 0.2227 0.1779 0.2229 0.3037 0.3557 0.4102 0.3948 0.3725 0.4678 0.7926 0.3515 0.6049 1.5186 1.0912 1.7932 3.0827 1.2964 1.4376 0.5682 1.2361 1.3096 0.6160 0.6307 1.0873 0.7824 1.0807 1.3456 0.7032 0.7370 1.2758 1.4721 1.6750 0.7954 1.6028 1.3549 1.2227 1.0043 1.5539 1.7198 1.2056 1.6704 1.0149 1.1615 1.8326 0.9471 1.3250 2.1017 1.2730 1.2686 1.5158 2.1967 1.1862 1.1801 1.3895 1.3268 1.4590 1.5468 1.5519 2.6999 1.5338 1.8483 2.8606 4.9160 1.3502 1.3617 1.4015 1.3566 1.3694 1.3858 1.4145 2.1881 2.9663 4.2383 10.0796 8.1568 8.9305 7.0419 5.5012 5.5233 5.5137 5.5591 5.5891 5.5951 5.9489 6.0249 6.0131 6.0687 5.8872 6.1579 6.1721 6.1939 6.3805 6.5210 6.4016 6.5917 7.8703 7.9667 0.6089 1.6049 1.1669 3.6713 5.1313 0.5328 0.1845 7.6730 5.0688 6.0927 0.1308 1.2800 1.1865 10.3972 0.9716 2.8384 24.6185 2.6759 2.1520 18.0169 3.2679 6.4997 9.8096 2.6113 1.4219 3.0768 25.0470 33.2622 12.1079 18.9195 123.1970 48.0075 7.2050 7.6925 22.6707 8.9784 9.8619 8.1728 1.3909 12.8095 0.5226 29.8193 25.4630 15.8817 33.9128 25.1896 1.0927 6.1599 4.4871 11.2973 6.1550 70.3067 2.3239 3.6494 1.5830 5.5313 2.9859 45.3319 9.8042 15.9220 2.8556 0.6968 12.5574 3.9429 83.1946 151.9783 19.1108 396.3229 30.7983 145.4943 36.2560 39.8000 35.7932 47.2536 0.4950 3.6225 11.9100 3.3311 110.1390 59.8311 45.5181 235.5322 49.8540 7.5234 42.0121 38.3868 5.0234 13.0711 5.5314 11.7231 94.3733 449.5014 475.5994 188.2661 97.1218 109.9558 152.1777 28.2748 48.6012 65.6415 27.3140 35.7141 60.2070 63.1815 38.3716 6.6178 80.5804 22.4645 6.6902 17.4502 22.3376 13.3434 16.8974 1.1730 5.0647 4.8219 45.8952 17 8 8 7 7 7 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 -0.14 0.14 0.18 -0.02 0.00 0.09 0.02 -0.04 -0.07 0.02 0.00 0.01 0.00 -0.11 -0.12 0.00 -0.05 -0.09 0.13 0.11 0.05 0.15 0.08 -0.05 0.08 0.10 0.13 0.06 0.01 -0.08 0.00 0.03 0.11 0.00 -0.02 0.02 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.00 -0.11 -0.09 0.01 -0.09 -0.09 0.01 -0.04 -0.04 0.00 -0.13 -0.12 0.01 -0.06 -0.09 0.00 0.00 -0.05 -0.12 0.02 0.06 0.19 0.16 0.06 0.10 0.08 0.04 0.19 0.12 -0.05 0.18 0.08 -0.12 0.13 0.14 0.14 0.07 0.12 0.21 0.07 -0.01 -0.15 0.02 -0.03 -0.09 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