Gaussian 09 GINC-KIMIK2025 CBGUSER 000295596 EM64L-G09RevD.01 18-Apr-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 285.64039999999983 0 1 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11679.inp" -scrdir="/scratch/" chk=000295596.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 000295596 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 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 10 17 11 20 7 13 6 7 22 23 8 9 24 25 10 26 12 27 11 12 28 14 29 15 16 18 30 19 31 34 35 36 21 32 21 33 37 38 39 1.727 1.375 1.4499 1.3779 1.4481 1.4764 1.2938 1.5036 1.5433 1.1088 1.1113 1.4144 1.3913 1.1121 1.1158 1.3867 1.0877 1.4087 1.0876 1.4348 1.3875 1.0862 1.4827 1.1049 1.4067 1.4052 1.396 1.0916 1.397 1.0941 1.0935 1.0945 1.098 1.3972 1.0897 1.3961 1.0898 1.0983 1.0932 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 6 6 6 7 7 22 5 5 8 4 4 4 5 5 24 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 4 4 14 13 13 15 14 14 18 14 14 19 2 2 2 34 34 35 15 15 21 16 16 21 3 3 3 37 37 38 1 1 18 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 17 20 13 7 22 23 22 23 23 8 9 9 5 24 25 24 25 25 10 26 26 12 27 27 8 11 11 10 12 12 11 28 28 14 29 29 15 16 16 18 30 30 19 31 31 34 35 36 35 36 36 21 32 32 21 33 33 37 38 39 38 39 39 18 19 19 117.0816 116.943 119.6326 111.9449 110.6234 110.5236 108.9678 109.3794 105.1674 119.1419 120.8305 120.0191 111.5034 113.2935 105.8682 109.9211 109.2553 106.7466 119.6938 119.1609 121.145 120.7654 120.5002 118.7343 126.572 113.3553 120.0689 113.1808 126.9997 119.8182 119.6303 119.189 121.1807 119.8334 125.8207 114.3351 118.5958 121.5711 119.8326 120.3276 120.2146 119.4579 120.3236 119.5142 120.1613 110.4379 110.5401 101.4522 111.9199 110.9608 111.0726 118.6718 120.6841 120.6437 118.6908 120.6209 120.6882 101.4317 110.4793 110.5266 110.9726 110.9216 112.0369 118.8638 118.983 122.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 20 20 11 11 11 13 13 13 7 7 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 9 9 5 5 8 8 6 6 26 26 6 6 27 27 2 2 8 8 3 3 10 10 4 4 29 29 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 17 17 17 11 11 20 20 20 7 7 7 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 11 34 35 36 10 12 37 38 39 5 24 25 14 29 8 9 8 9 8 9 4 24 25 4 24 25 4 24 25 10 26 10 26 12 27 12 27 2 11 2 11 11 28 11 28 3 12 3 12 9 28 9 28 15 16 15 16 18 30 18 30 19 31 19 31 21 32 21 32 21 33 21 33 1 19 1 19 1 18 1 18 1.7612 -178.959 62.135 -62.2715 179.8457 177.7176 -2.6946 -178.9351 63.3338 -61.2425 84.1208 -40.5135 -157.1623 -178.1879 0.5459 89.8764 -89.0632 -148.3844 32.676 -32.3197 148.7407 -72.6121 53.8904 170.7135 164.7028 -68.7946 48.0284 50.2354 176.738 -66.439 -178.3209 1.4706 0.6275 -179.5811 178.8427 -1.2194 -0.0876 179.8503 178.5245 -0.7115 -1.2627 179.5013 -0.3637 179.6552 179.6973 -0.2838 0.5514 -179.0692 179.8831 0.2625 -179.2867 0.694 0.2765 -179.7427 161.9175 -17.8451 -16.9557 163.2817 -179.6732 0.2845 0.0936 -179.9487 179.8232 0.1512 0.0635 -179.6085 -0.1684 -179.9324 179.8736 0.1096 -0.1397 179.9061 179.5301 -0.4241 -179.9464 0.091 -0.1823 179.8551 -179.8997 0.0628 0.0545 -179.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12017 LenP2D= 37945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.70D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00360 0.00549 0.00880 0.00994 0.01052 0.01579 0.01728 0.01775 0.01888 0.01978 0.01999 0.02009 0.02024 0.02068 0.02076 0.02083 0.02098 0.02121 0.02130 0.02134 0.02136 0.02141 0.02143 0.02157 0.02194 0.03090 0.04188 0.04233 0.05254 0.05547 0.05955 0.09357 0.09899 0.09935 0.10598 0.10607 0.11133 0.12628 0.13568 0.15466 0.15945 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16014 0.16022 0.16158 0.16715 0.19945 0.21971 0.22159 0.22258 0.22631 0.23136 0.23588 0.24182 0.24611 0.24912 0.24954 0.25005 0.25007 0.25123 0.25476 0.26336 0.26932 0.29258 0.31220 0.31999 0.32450 0.32484 0.32739 0.33138 0.33851 0.33885 0.33974 0.34132 0.34340 0.34375 0.34416 0.34433 0.34620 0.34735 0.34840 0.34857 0.35016 0.35116 0.35339 0.36719 0.38435 0.38516 0.40237 0.41117 0.41551 0.41781 0.43827 0.44954 0.45848 0.46106 0.46236 0.46529 0.46844 0.49282 0.49873 0.57332 0.70250 RFO step: Lambda=-1.17273410D-07. 1 2 0.00162422 0.00000072 0.00000045 0.00000026 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 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 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 3.44568 2.64551 2.76893 2.64818 2.76458 2.78261 2.46667 2.87224 2.95207 2.09070 2.09078 2.68741 2.66610 2.10732 2.09285 2.66453 2.06738 2.67748 2.07195 2.70812 2.66650 2.06778 2.79412 2.10352 2.68358 2.68895 2.66824 2.07239 2.66059 2.06869 2.09332 2.09327 2.07830 2.66088 2.06654 2.66857 2.06707 2.07843 2.09411 2.09391 2.04352 2.04127 2.07594 1.98112 1.91851 1.93484 1.87618 1.87605 1.87295 2.10027 2.11514 2.06758 1.93140 1.97571 1.87599 1.90406 1.88132 1.89254 2.11805 2.07027 2.09486 2.11012 2.09069 2.08235 2.17617 2.01915 2.08786 2.02203 2.18236 2.07878 2.10396 2.08245 2.09676 2.13178 2.13080 2.02053 2.08960 2.11641 2.07716 2.11127 2.08945 2.08245 2.10700 2.06439 2.11178 1.94353 1.94544 1.83105 1.91067 1.91531 1.91644 2.06810 2.11205 2.10304 2.07286 2.11190 2.09842 1.83174 1.94578 1.94518 1.91471 1.91482 1.91018 2.07805 2.07517 2.12997 -0.01592 3.12376 1.08703 -1.05228 -3.12539 3.13001 -0.00839 -3.13998 1.07157 -1.06853 2.01769 -0.12591 -2.21538 -3.11068 0.01685 1.36271 -1.75713 -2.81865 0.34470 -0.75082 2.41253 -1.24050 0.94420 2.99584 2.91710 -1.18138 0.87026 0.90570 3.09041 -1.14114 -3.11622 0.02183 0.00420 -3.14094 3.12042 -0.03011 0.00018 3.13284 3.13393 -0.00568 -0.00407 3.13951 -0.00305 3.13332 -3.13575 0.00062 0.00754 -3.13705 -3.13587 0.00272 3.13987 0.00353 0.00157 -3.13476 3.10248 -0.03244 -0.02588 3.12238 -3.13344 0.00315 0.00163 3.13822 3.13463 -0.01159 -0.00034 3.13663 -0.00157 3.13950 -3.13819 0.00289 -0.00096 3.13737 -3.13780 0.00053 -3.14037 0.00023 0.00173 -3.14085 -3.14156 0.00102 0.00327 -3.13733 0.00007 0.00002 0.00004 0.00003 0.00005 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00005 0.00001 0.00007 0.00002 0.00007 0.00004 0.00001 0.00004 0.00001 0.00003 0.00002 0.00006 0.00001 0.00005 0.00000 0.00002 0.00002 0.00001 0.00005 0.00000 0.00006 0.00001 0.00001 0.00002 0.00002 0.00005 0.00004 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00018 0.00004 0.00005 0.00006 0.00006 0.00009 0.00007 0.00000 0.00014 -0.00003 -0.00001 -0.00005 0.00005 -0.00005 -0.00003 0.00007 0.00001 -0.00003 0.00001 0.00003 0.00007 -0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00007 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00011 0.00012 0.00000 -0.00033 0.00015 0.00012 0.00018 -0.00014 0.00003 0.00010 -0.00012 0.00001 -0.00033 0.00005 0.00011 0.00001 0.00013 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00004 0.00005 -0.00001 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00008 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00006 0.00004 0.00002 0.00006 -0.00001 -0.00007 -0.00005 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 0.00010 0.00001 0.00003 -0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00007 0.00008 0.00020 0.00004 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0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00018 0.00004 0.00003 -0.00011 -0.00008 -0.00005 0.00004 0.00000 -0.00004 0.00050 0.00015 -0.00048 -0.00048 -0.00047 -0.00046 -0.00074 0.00061 0.00062 0.00064 -0.00064 -0.00059 -0.00048 0.00011 -0.00013 0.00109 0.00190 0.00138 0.00219 0.00158 0.00239 -0.00025 -0.00039 -0.00027 -0.00048 -0.00062 -0.00049 -0.00059 -0.00072 -0.00060 0.00061 0.00011 -0.00018 -0.00068 -0.00062 -0.00064 0.00017 0.00016 -0.00034 0.00003 0.00017 0.00054 -0.00003 0.00005 -0.00001 0.00006 0.00019 0.00045 -0.00014 0.00012 0.00017 0.00009 -0.00012 -0.00020 0.00041 0.00010 0.00064 0.00032 -0.00028 -0.00017 0.00003 0.00014 0.00023 0.00000 -0.00008 -0.00032 0.00006 0.00003 -0.00005 -0.00008 0.00004 0.00002 0.00029 0.00027 -0.00001 -0.00009 0.00002 -0.00006 -0.00004 0.00004 -0.00002 0.00007 3.44598 2.64557 2.76901 2.64824 2.76468 2.78271 2.46667 2.87233 2.95212 2.09069 2.09073 2.68740 2.66616 2.10729 2.09286 2.66465 2.06740 2.67756 2.07199 2.70820 2.66661 2.06781 2.79420 2.10353 2.68362 2.68899 2.66835 2.07242 2.66067 2.06870 2.09336 2.09333 2.07832 2.66094 2.06654 2.66866 2.06708 2.07845 2.09415 2.09395 2.04366 2.04137 2.07604 1.98082 1.91869 1.93486 1.87647 1.87583 1.87302 2.10026 2.11514 2.06757 1.93124 1.97563 1.87596 1.90415 1.88154 1.89250 2.11811 2.07020 2.09487 2.11010 2.09063 2.08242 2.17614 2.01923 2.08782 2.02211 2.18231 2.07877 2.10399 2.08245 2.09673 2.13184 2.13080 2.02046 2.08959 2.11643 2.07715 2.11130 2.08942 2.08246 2.10700 2.06434 2.11184 1.94352 1.94552 1.83122 1.91063 1.91523 1.91631 2.06811 2.11205 2.10303 2.07289 2.11192 2.09838 1.83192 1.94582 1.94520 1.91460 1.91474 1.91013 2.07809 2.07517 2.12993 -0.01541 3.12391 1.08655 -1.05276 -3.12586 3.12955 -0.00912 -3.13937 1.07219 -1.06789 2.01705 -0.12650 -2.21586 -3.11057 0.01672 1.36380 -1.75523 -2.81727 0.34688 -0.74924 2.41491 -1.24076 0.94381 2.99558 2.91661 -1.18200 0.86976 0.90512 3.08969 -1.14173 -3.11561 0.02194 0.00403 3.14157 3.11980 -0.03074 0.00036 3.13300 3.13359 -0.00565 -0.00390 3.14005 -0.00308 3.13337 -3.13576 0.00069 0.00773 -3.13660 -3.13601 0.00284 3.14004 0.00363 0.00145 -3.13496 3.10290 -0.03234 -0.02525 3.12270 -3.13372 0.00298 0.00166 3.13836 3.13486 -0.01159 -0.00042 3.13631 -0.00152 3.13953 -3.13824 0.00281 -0.00091 3.13739 -3.13751 0.00080 -3.14038 0.00014 0.00176 -3.14091 3.14158 0.00107 0.00325 -3.13727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.006308 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 10 17 11 20 7 13 6 7 22 23 8 9 24 25 10 26 12 27 11 12 28 14 29 15 16 18 30 19 31 34 35 36 21 32 21 33 37 38 39 1.8234 1.3999 1.4653 1.4014 1.463 1.4725 1.3053 1.5199 1.5622 1.1064 1.1064 1.4221 1.4108 1.1151 1.1075 1.41 1.094 1.4169 1.0964 1.4331 1.4111 1.0942 1.4786 1.1131 1.4201 1.4229 1.412 1.0967 1.4079 1.0947 1.1077 1.1077 1.0998 1.4081 1.0936 1.4121 1.0938 1.0999 1.1082 1.108 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 11 7 6 6 6 7 7 22 5 5 8 4 4 4 5 5 24 6 6 10 6 6 12 2 2 8 3 3 10 9 9 11 4 4 14 13 13 15 14 14 18 14 14 19 2 2 2 34 34 35 15 15 21 16 16 21 3 3 3 37 37 38 1 1 18 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 17 20 13 7 22 23 22 23 23 8 9 9 5 24 25 24 25 25 10 26 26 12 27 27 8 11 11 10 12 12 11 28 28 14 29 29 15 16 16 18 30 30 19 31 31 34 35 36 35 36 36 21 32 32 21 33 33 37 38 39 38 39 39 18 19 19 117.085 116.9563 118.9428 113.5098 109.9228 110.858 107.4974 107.49 107.3123 120.3363 121.1889 118.4634 110.6612 113.1996 107.486 109.0945 107.7915 108.4345 121.3554 118.6175 120.0268 120.9009 119.7875 119.3097 124.6855 115.6887 119.6257 115.854 125.0402 119.1055 120.5482 119.3154 120.1357 122.142 122.0859 115.7676 119.725 121.2611 119.0127 120.967 119.7167 119.3157 120.7224 118.2808 120.9963 111.3562 111.4657 104.9115 109.4733 109.739 109.8041 118.4936 121.0113 120.4951 118.7661 121.0029 120.2307 104.9512 111.4852 111.4504 109.7048 109.7113 109.4454 119.0636 118.8983 122.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 20 20 11 11 11 13 13 13 7 7 7 7 22 22 23 23 6 6 6 22 22 22 23 23 23 5 5 9 9 5 5 8 8 6 6 26 26 6 6 27 27 2 2 8 8 3 3 10 10 4 4 29 29 13 13 16 16 13 13 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 17 17 17 11 11 20 20 20 7 7 7 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 8 11 34 35 36 10 12 37 38 39 5 24 25 14 29 8 9 8 9 8 9 4 24 25 4 24 25 4 24 25 10 26 10 26 12 27 12 27 2 11 2 11 11 28 11 28 3 12 3 12 9 28 9 28 15 16 15 16 18 30 18 30 19 31 19 31 21 32 21 32 21 33 21 33 1 19 1 19 1 18 1 -0.9119 178.9782 62.2823 -60.291 -179.0715 179.3361 -0.4805 -179.9075 61.3967 -61.2221 115.6051 -7.2142 -126.9319 -178.2288 0.9656 78.0775 -100.676 -161.4969 19.7496 -43.019 138.2275 -71.0756 54.0988 171.6491 167.1373 -67.6883 49.862 51.8931 177.0675 -65.3823 -178.5462 1.2506 0.2409 180.0377 178.7869 -1.725 0.0106 179.4987 179.5608 -0.3253 -0.2332 179.8807 -0.1749 179.5262 -179.6654 0.0357 0.4319 -179.74 -179.6721 0.1561 179.9011 0.2025 0.0901 -179.6086 177.759 -1.8588 -1.4831 178.8991 -179.5329 0.1806 0.0935 179.807 179.6011 -0.664 -0.0195 179.7155 -0.0901 179.8803 -179.8048 0.1657 -0.0548 179.7582 -179.7825 0.0306 -179.93 0.0132 0.0994 -179.9574 180.002 0.0586 0.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.64039999999983 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.389685 0.000000 9.365109 2.522333 0.000000 6.741786 5.296094 6.489123 0.000000 8.816867 4.981992 5.679198 2.496361 0.000000 8.663737 3.726967 4.177052 3.112919 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3.930442 5.874939 1.093566 3.454361 9.286555 2.177470 8.960289 8.165320 7.038450 7.765254 6.389804 9.208247 9.316038 4.777371 2.512408 5.024953 0.000000 2.917651 6.637793 9.083207 4.999020 7.075034 7.259672 6.458325 6.381694 8.544928 6.993916 8.346627 9.026274 4.709040 3.456851 3.924873 2.182946 5.374162 3.452145 1.093848 10.482322 2.178555 8.118451 6.671189 7.081197 6.810494 5.403365 9.318027 10.081931 5.635298 5.021519 2.535097 4.348778 0.000000 6.859336 2.134530 4.648680 4.886021 4.994705 4.223211 5.608242 2.866861 5.174518 2.775264 4.113902 5.133092 4.964052 4.817877 5.460052 4.623419 1.107735 5.882814 5.108410 6.086398 5.705585 5.954693 4.647993 6.163825 6.456641 2.344459 6.204897 6.142110 5.543422 5.961097 4.536383 6.634101 5.391774 0.000000 5.544033 2.135866 4.637952 4.143348 4.961957 4.200181 5.100496 2.852485 5.147978 2.762768 4.096275 5.109360 3.777378 3.380289 3.756357 3.478928 1.107713 4.183210 3.932201 6.076505 4.244114 6.021104 4.881078 5.465305 6.034018 2.340672 6.178203 6.119410 4.257132 4.227825 3.782411 4.887953 4.510907 1.808929 0.000000 6.273462 2.045938 4.510300 5.888944 6.334917 5.364167 6.733986 3.945533 6.097668 3.320141 4.444121 5.721864 5.572417 5.124332 5.297201 5.088001 1.099788 5.436441 5.230870 5.934026 5.392004 7.320678 6.184289 7.087054 7.680452 3.640076 7.186365 6.619003 5.972443 5.710177 5.366952 5.938073 5.608034 1.805414 1.806117 0.000000 11.346158 4.511995 2.044544 8.561154 7.638358 6.128751 8.392236 5.726361 5.363088 4.446301 3.319306 3.951310 8.241080 8.715486 8.658263 9.526243 5.937106 9.404745 10.213340 1.099857 10.140401 7.988003 8.178805 8.070426 9.436344 6.619410 6.037462 3.652346 7.823825 8.237847 9.782026 9.591786 10.958680 6.511981 6.506440 6.098697 0.000000 11.156152 4.644783 2.134426 7.602056 6.625669 5.194930 7.243093 5.129794 4.215715 4.107940 2.767790 2.863329 7.279672 7.974752 7.954782 8.956819 6.083322 8.900708 9.810416 1.108154 9.765879 6.867643 7.354657 6.752484 8.252704 6.137847 4.727376 2.350024 6.703045 7.401721 9.197984 9.127099 10.650454 6.668154 6.406390 6.506046 1.805435 0.000000 11.866320 4.637130 2.133917 8.014952 6.627016 5.189031 7.588328 5.119746 4.215715 4.099911 2.765967 2.866611 7.946505 8.673165 8.880460 9.452990 6.079755 9.811837 10.334317 1.108049 10.482031 6.783154 7.181545 7.306970 8.545438 6.125387 4.727682 2.358109 7.570046 8.503710 9.523896 10.168369 11.049464 6.413305 6.652288 6.506787 1.805420 1.809233 0.000000 0.4225205 0.1336861 0.1115576 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 11858 LenP2D= 37224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.00D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1322.25927516803 -1322.33671674246 -0.077441574429 -1322.50132369793 -0.164606955467 -1321.82592155926 0.675402138669 -1322.49824057431 -0.672319015049 -1322.58150856299 -0.083267988683 -1322.58162503822 -0.000116475227 -1322.58176211051 -0.000137072298 -1322.58177360542 -0.000011494909 -1322.58169349277 0.000080112651 -1322.58169354633 -0.000000053560 -1322.58169401746 -0.000000471129 -1322.58169439343 -0.000000375964 -1322.58169442760 -0.000000034174 -1322.58169443114 -0.000000003542 -1322.58169443130 -0.000000000155 -1322.58169443136 -0.000000000061 -1322.58169443138 -0.000000000019 -1322.58169443 18 1.317979811501e+03 -6.518718444410e+03 2.170175842229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64099507e-01 3.80940646e-01 3.61931115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 8 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 -0.035091899 -0.028629013 -0.001067372 0.000424959 -0.007442209 0.002137568 0.000044330 -0.006214393 0.001202733 0.004603202 0.010410908 -0.006144165 0.004535272 0.003225377 -0.011034971 -0.002867092 0.002894460 -0.011461836 -0.011221957 0.015563706 -0.003701604 -0.001450224 0.004190001 -0.005068669 0.005150676 0.002539501 0.005215390 0.010934144 -0.000715635 0.012406725 -0.011892639 -0.007689656 -0.009161943 0.005500069 0.007700886 0.004191822 -0.010525495 -0.010583847 0.003839045 0.013834233 0.007279636 0.003401740 0.003715180 -0.001066035 0.004941621 -0.003692457 0.007957940 -0.007782991 0.003350787 -0.010732692 0.007182300 0.002706991 -0.005940080 0.004661232 -0.001785190 0.006886038 -0.005270090 -0.004768881 -0.013856775 -0.000828164 0.016754983 0.011186776 0.001720280 -0.001488898 0.000585253 0.002871789 -0.002075999 0.001053288 0.003362268 0.001494925 -0.003364024 0.000783378 0.003494721 -0.004026915 0.002341525 -0.002438200 -0.000909385 -0.003020366 0.001392390 0.005747652 -0.000623943 0.004144096 0.000229558 0.003999827 0.003728988 0.003922027 0.002056934 0.003129274 0.000103930 0.002095712 0.002129019 0.000494551 0.000757043 -0.000738814 -0.002808898 0.001105367 -0.002858407 -0.000061335 -0.001123256 -0.000708638 0.001033133 -0.009108841 -0.007761145 0.002323272 -0.002288343 -0.005884262 -0.002011091 -0.005658921 0.006125395 0.001215800 0.005662442 0.001410595 0.005756544 0.007763977 0.008645968 0.003751749 -0.000355241 0.035091899 0.007222130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1322.59681718737 -1322.59719853555 -0.000381348182 -1322.59720015231 -0.000001616763 -1322.59720079927 -0.000000646960 -1322.59734715872 -0.000146359452 -1322.59734713780 0.000000020921 -1322.59734723196 -0.000000094153 -1322.59734748430 -0.000000252346 -1322.59734749999 -0.000000015688 -1322.59734750038 -0.000000000392 -1322.59734750049 -0.000000000108 -1322.59734750045 0.000000000040 -1322.59734750 12 1.317011700367e+03 -6.434767709650e+03 2.128819543946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708260 -18.785064 -18.783342 -14.000259 -9.976580 -9.956951 -9.956706 -9.946708 -9.945759 -9.941208 -9.930093 -9.929197 -9.928391 -9.928119 -9.927204 -9.922248 -9.905239 -9.901904 -9.901131 -9.895989 -9.895732 -9.187281 -7.012986 -6.999416 -6.998930 -0.969427 -0.952568 -0.849654 -0.816098 -0.772452 -0.768225 -0.714636 -0.698165 -0.690648 -0.676100 -0.661384 -0.634950 -0.621885 -0.585775 -0.573367 -0.551831 -0.540623 -0.519703 -0.507928 -0.477044 -0.465374 -0.452034 -0.443415 -0.436386 -0.424902 -0.412062 -0.409787 -0.407489 -0.400580 -0.397840 -0.393939 -0.390729 -0.386241 -0.376221 -0.363035 -0.360455 -0.350585 -0.337538 -0.332840 -0.330293 -0.323561 -0.314551 -0.311453 -0.302447 -0.279876 -0.273638 -0.272058 -0.269620 -0.263740 -0.261943 -0.247287 -0.218189 -0.207330 -0.203887 -0.170944 -0.088178 -0.057006 -0.023972 -0.018960 -0.018525 -0.006641 0.034492 0.066653 0.085390 0.091444 0.093677 0.095740 0.099294 0.102951 0.105535 0.115431 0.118266 0.125483 0.134102 0.141060 0.145691 0.148766 0.154065 0.164155 0.164924 0.168464 0.172609 0.173330 0.181859 0.183991 0.191850 0.194916 0.196851 0.208627 0.219893 0.220509 0.228849 0.235567 0.239396 0.255686 0.260707 0.269635 0.280792 0.283963 0.288302 0.293903 0.298842 0.300970 0.304218 0.308147 0.317354 0.320792 0.330351 0.333260 0.334266 0.339861 0.347891 0.350020 0.364045 0.367258 0.374920 0.378703 0.380608 0.384358 0.391780 0.393869 0.399704 0.400799 0.407995 0.418371 0.420304 0.428284 0.432777 0.434742 0.446120 0.450304 0.456049 0.470568 0.479416 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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 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 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0.22842 0.22836 0.22723 0.77926 0.79169 0.93000 0.76212 0.78200 0.96639 1.13234 0.85934 0.94751 0.90136 1.12360 1.08414 1.21856 0.29355 0.29884 0.38398 1.13234 0.85933 0.94781 0.90043 1.12226 1.13184 1.17206 0.28881 0.34393 0.34033 1.15979 0.83032 0.88290 0.77283 0.89092 0.87624 1.13292 0.13936 0.11960 0.25640 1.17427 0.81417 0.72316 0.68807 0.87221 0.89322 0.90696 0.13222 0.16444 0.18952 1.17438 0.81398 0.75261 0.39744 0.86246 0.89450 0.82984 -0.06094 -0.20330 0.02344 1.17436 0.81417 0.73836 0.64408 0.82638 0.86917 0.93134 0.08595 0.14749 0.19839 1.17430 0.81399 0.74335 0.56039 0.88723 0.90189 0.85529 0.23294 0.06637 0.26840 1.17436 0.81404 0.74580 0.56761 0.86520 0.92015 0.83440 0.14996 0.20754 0.19017 1.17440 0.81392 0.76927 0.32924 0.87423 0.79555 0.87644 0.02680 0.02716 0.10385 1.17440 0.81395 0.76921 0.34207 0.87405 0.83345 0.83920 0.03949 0.02513 0.09844 1.17431 0.81412 0.74572 0.52059 0.88381 0.89675 0.85739 0.20734 0.00255 0.23170 1.17447 0.81397 0.77437 0.51826 0.83486 0.81720 0.91774 0.12592 0.12535 0.21478 1.17438 0.81396 0.75868 0.42090 0.84659 0.84076 0.91605 0.02286 0.04663 -0.29459 1.17440 0.81404 0.75443 0.55443 0.83860 0.83194 0.93524 0.17060 0.15582 0.14741 1.17440 0.81400 0.75475 0.56780 0.83166 0.83326 0.94037 0.14332 0.16237 0.16176 1.17435 0.81429 0.74783 0.69360 0.79418 0.97003 0.87100 0.10691 0.22817 0.14295 1.17438 0.81409 0.75307 0.52249 0.84742 0.85118 0.91977 0.11618 0.15126 0.06036 1.17438 0.81408 0.75332 0.52199 0.85047 0.83945 0.92695 0.12624 0.10160 0.09849 1.17435 0.81431 0.74816 0.68588 0.79573 0.97792 0.86182 0.10657 0.23316 0.14118 1.17453 0.81398 0.75414 0.63738 0.78201 0.78862 0.95379 0.09929 0.10686 -0.00599 0.51324 0.27996 0.51060 0.26394 0.51275 0.30207 0.51286 0.25922 0.51437 0.21830 0.51665 0.25442 0.51606 0.24497 0.51237 0.27676 0.51376 0.24778 0.50942 0.20805 0.51125 0.23086 0.51126 0.23151 0.51200 0.27012 0.51124 0.25558 0.51307 0.24222 0.51313 0.24103 0.51182 0.27176 0.51164 0.26982 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 Cl O O 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 -0.052345 -0.243235 -0.239137 -0.061266 -0.558229 0.515587 -0.429683 -0.504140 -0.469249 0.209141 0.190611 -0.334280 -0.316915 0.453783 -0.376912 -0.383683 -0.543325 -0.210191 -0.206970 -0.539069 -0.104617 0.206800 0.225460 0.185186 0.227920 0.267324 0.228937 0.238965 0.210864 0.238459 0.282529 0.257886 0.257230 0.217878 0.233178 0.244709 0.245839 0.216415 0.218546 0.00000 6.25490581e-01 8.37306461e-01 5.17373944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5898 2.1282 1.3150 2.9642 -131.3771 -130.1793 -119.4916 2.6836 7.1608 1.8877 -4.3611 -3.1633 7.5244 2.6836 7.1608 1.8877 260.9032 66.0802 30.2604 55.4009 26.9771 69.3451 33.4127 -3.5485 3.6356 -8.4162 -8833.6458 -2560.8058 -911.5026 -714.2874 -122.4260 -466.0454 165.5668 -377.8266 161.1407 -1985.2481 -1435.9068 -586.9537 -22.3318 -148.6411 -188.4008 0 -1322.5973475 6.022E-9 2.064E-5 -3.24237,-2.3518485,5.5942185,1.9952193,5.3238685,1.4034856 C01 [X(C17H18Cl1N1O2)] 0.6254906 0.8373065 0.5173739 @ -0.000053956 -0.000045883 -0.000009073 -0.000001378 0.000022253 0.000001258 -0.000027155 0.000016609 0.000002196 0.000001947 -0.000013749 0.000070169 0.000006873 0.000054204 -0.000024937 0.000022808 -0.000005113 -0.000012667 0.000020353 -0.000017306 -0.000043486 -0.000005325 0.000011905 -0.000022303 -0.000022707 0.000039601 0.000006391 0.000000921 -0.000046454 -0.000006235 0.000021322 -0.000029659 0.000002463 0.000019910 -0.000022211 0.000031963 0.000015093 0.000043956 -0.000063481 0.000007607 -0.000013822 -0.000003527 0.000017816 0.000021216 0.000015295 0.000028480 0.000014795 -0.000025116 0.000020406 -0.000032064 0.000023374 -0.000005542 0.000000989 0.000023206 0.000002321 0.000018504 -0.000023139 -0.000007870 -0.000040154 -0.000009598 -0.000025177 -0.000026031 0.000006375 0.000002681 -0.000002422 -0.000007156 -0.000014175 0.000002118 0.000021418 -0.000004890 0.000000826 0.000004243 -0.000008653 0.000011560 0.000009074 -0.000018358 0.000008563 0.000003699 0.000004707 0.000016273 -0.000005045 0.000008752 0.000000865 0.000010215 0.000006149 -0.000008048 0.000011854 0.000004361 0.000007257 0.000010129 -0.000000665 0.000013499 0.000004781 -0.000004605 -0.000002824 0.000000161 -0.000002414 -0.000004444 -0.000005486 -0.000000857 0.000002322 -0.000022132 -0.000028948 0.000001179 -0.000002291 -0.000028368 -0.000005582 -0.000018051 0.000024839 0.000001009 0.000020802 0.000003640 0.000003257 0.000024575 0.000020058 0.000003006 0.000000082 285.64039999999983 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295596 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12458.inp" -scrdir="/scratch/" chk=000295596-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 000295596 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 35 16 16 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000047 0.080306 0.027643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.308753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.3391254933 254 588 254 80 80 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 39 39 39 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 0 285.64039999999983 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.527978 0.000000 9.763945 2.651045 0.000000 6.909653 5.193279 6.611568 0.000000 9.092499 5.041366 5.776334 2.496373 0.000000 8.959710 3.778724 4.257176 3.133814 1.519925 0.000000 8.350819 5.641061 6.534835 1.472493 1.562169 2.577760 0.000000 7.956249 2.488893 3.701097 3.231430 2.552652 1.422116 3.319555 0.000000 10.031041 4.226025 3.771491 4.321086 2.553743 1.410839 3.522420 2.434203 0.000000 8.162613 1.399944 2.401877 4.448910 3.856873 2.469277 4.586383 1.410009 2.828446 0.000000 9.352832 2.398515 1.401354 5.368514 4.378312 2.858597 5.186478 2.457555 2.455782 1.433076 0.000000 10.210412 3.695251 2.495093 5.302274 3.858568 2.459902 4.739594 2.816462 1.416862 2.451935 1.411050 0.000000 6.116314 4.964687 6.370474 1.305307 3.454782 3.641665 2.394236 3.482258 4.652604 4.393306 5.280308 5.378008 0.000000 4.637851 5.060325 6.862834 2.437959 4.706474 4.756098 3.783949 4.202864 5.824966 4.893788 5.960597 6.353422 1.478586 0.000000 4.103814 5.347673 6.987379 3.707354 5.830644 5.644909 4.897268 5.007360 6.516283 5.372779 6.304793 6.812723 2.507014 1.420091 0.000000 4.103372 5.444126 7.599175 2.913809 5.145560 5.353695 4.386060 4.669376 6.595495 5.446632 6.695478 7.180133 2.528747 1.422929 2.449790 0.000000 6.414948 1.465258 4.115954 4.899314 5.235332 4.295222 5.671836 2.873224 5.114777 2.444333 3.737066 4.895530 4.694039 4.454183 4.840255 4.498340 0.000000 2.793172 5.962104 7.807747 4.899319 7.068424 6.850931 6.195601 6.040206 7.762840 6.273328 7.282735 7.958455 3.810067 2.464504 1.411974 2.836940 5.237330 0.000000 2.794193 6.047655 8.361538 4.320491 6.506352 6.607468 5.792165 5.757744 7.826263 6.334548 7.623248 8.274240 3.819289 2.460474 2.831133 1.407922 4.919355 2.467078 0.000000 11.079675 4.113797 1.462951 7.698056 6.637545 5.145329 7.420352 4.898657 4.295055 3.736303 2.441864 2.878545 7.460537 8.074335 8.135939 8.915006 5.578479 9.008265 9.720471 0.000000 1.823377 6.270593 8.439308 5.117104 7.331835 7.244242 6.543921 6.342636 8.322622 6.686729 7.868285 8.601932 4.292941 2.814479 2.423488 2.426928 5.257506 1.408075 1.412147 9.745405 0.000000 10.163581 5.896769 6.266202 3.416932 1.106350 2.163373 2.168792 3.442229 2.660723 4.619644 4.875467 4.067708 4.379068 5.711547 6.806581 6.184105 6.224645 8.086403 7.561747 6.934657 8.389842 0.000000 8.936083 5.150502 6.248346 2.654412 1.106393 2.175265 2.168725 2.765496 3.373438 4.137965 4.887831 4.570319 3.791126 4.825823 6.082404 4.951452 5.101197 7.195838 6.257779 7.227354 7.245562 1.782308 0.000000 8.665533 5.820297 6.348577 2.169218 2.196284 2.783522 1.115145 3.643239 3.336204 4.700235 5.053877 4.468346 2.549815 4.028102 4.886213 4.923208 6.054558 6.269227 6.293501 7.086526 6.842226 2.546639 3.090365 0.000000 8.871709 6.678346 7.593009 2.091597 2.173518 3.499620 1.107491 4.314141 4.381161 5.631858 6.225523 5.687729 3.131986 4.421298 5.596877 4.849149 6.619949 6.847095 6.241306 8.441945 7.094204 2.403756 2.507017 1.803097 0.000000 7.192916 2.761672 4.575005 2.795754 2.736550 2.170163 3.285307 1.094010 3.420449 2.174580 3.451923 3.910436 3.139777 3.622576 4.591474 3.811092 2.546317 5.510949 4.871658 5.867698 5.606325 3.772443 2.594199 3.859237 4.180067 0.000000 10.875270 5.321951 4.663718 4.758977 2.764915 2.174755 3.668440 3.432494 1.096430 3.924821 3.442014 2.174999 5.193028 6.498141 7.222032 7.301035 6.189919 8.532626 8.596190 4.940290 9.123509 2.430013 3.677379 3.356791 4.330522 4.330533 0.000000 11.162597 4.573375 2.772296 6.262394 4.725879 3.442805 5.577806 3.910573 2.173245 3.448957 2.176862 1.094225 6.303116 7.314702 7.685662 8.211171 5.868007 8.841535 9.302111 2.558674 9.565787 4.746664 5.496766 5.174960 6.469470 5.004498 2.489349 0.000000 6.666589 5.110759 6.091685 2.118138 3.715993 3.700716 2.632023 3.718664 4.409048 4.435183 5.056821 5.035328 1.113133 2.203694 2.676746 3.495345 5.120123 4.086779 4.663279 7.033344 4.872502 4.499933 4.323635 2.288812 3.443113 3.689024 4.873492 5.841503 0.000000 4.963973 5.457748 6.702822 4.019217 5.922767 5.621269 4.959519 5.122486 6.283592 5.365761 6.076248 6.493252 2.717168 2.182504 1.096660 3.445117 5.235518 2.170864 3.927789 7.713962 3.417646 6.814811 6.361494 4.701088 5.718054 4.934758 6.931258 7.260929 2.414625 0.000000 4.977616 5.619756 7.785143 2.582504 4.637829 5.070104 3.992904 4.505371 6.408068 5.485279 6.764394 7.144094 2.725468 2.167753 3.432897 1.094706 4.663686 3.931401 2.183591 9.103126 3.430046 5.640444 4.259175 4.740489 4.310830 3.552509 7.054070 8.200914 3.821662 4.337702 0.000000 2.922326 6.493990 8.161591 5.861094 7.963886 7.641257 7.083229 6.820587 8.436015 6.889697 7.785609 8.504375 4.692021 3.459282 2.186459 3.930442 5.874938 1.093566 3.454360 9.286555 2.177470 8.960289 8.165320 7.038450 7.765253 6.389804 9.208246 9.316038 4.777371 2.512408 5.024952 0.000000 2.917651 6.637793 9.083208 4.999020 7.075034 7.259673 6.458325 6.381695 8.544928 6.993917 8.346627 9.026274 4.709040 3.456851 3.924874 2.182946 5.374162 3.452144 1.093848 10.482322 2.178554 8.118451 6.671189 7.081197 6.810494 5.403366 9.318027 10.081931 5.635298 5.021519 2.535097 4.348778 0.000000 6.859336 2.134531 4.648681 4.886020 4.994706 4.223211 5.608242 2.866862 5.174519 2.775265 4.113902 5.133092 4.964052 4.817877 5.460052 4.623419 1.107735 5.882814 5.108409 6.086399 5.705585 5.954692 4.647994 6.163825 6.456641 2.344460 6.204897 6.142111 5.543422 5.961096 4.536383 6.634100 5.391774 0.000000 5.544033 2.135865 4.637952 4.143347 4.961957 4.200181 5.100496 2.852486 5.147977 2.762769 4.096274 5.109359 3.777378 3.380289 3.756357 3.478928 1.107712 4.183210 3.932200 6.076505 4.244114 6.021104 4.881079 5.465304 6.034018 2.340673 6.178203 6.119410 4.257132 4.227825 3.782412 4.887953 4.510908 1.808929 0.000000 6.273461 2.045937 4.510300 5.888943 6.334917 5.364167 6.733985 3.945533 6.097667 3.320141 4.444121 5.721863 5.572416 5.124331 5.297200 5.088000 1.099787 5.436441 5.230870 5.934027 5.392003 7.320677 6.184289 7.087053 7.680451 3.640076 7.186365 6.619003 5.972443 5.710176 5.366952 5.938073 5.608034 1.805413 1.806116 0.000000 11.346158 4.511995 2.044544 8.561154 7.638358 6.128751 8.392236 5.726361 5.363088 4.446301 3.319306 3.951310 8.241079 8.715487 8.658263 9.526244 5.937107 9.404746 10.213340 1.099857 10.140401 7.988002 8.178805 8.070425 9.436344 6.619410 6.037461 3.652346 7.823825 8.237847 9.782027 9.591786 10.958681 6.511982 6.506440 6.098698 0.000000 11.156153 4.644783 2.134426 7.602056 6.625669 5.194930 7.243092 5.129794 4.215715 4.107940 2.767790 2.863329 7.279671 7.974752 7.954781 8.956820 6.083322 8.900708 9.810415 1.108153 9.765879 6.867643 7.354658 6.752483 8.252704 6.137848 4.727376 2.350025 6.703045 7.401721 9.197985 9.127099 10.650454 6.668155 6.406390 6.506046 1.805434 0.000000 11.866320 4.637130 2.133916 8.014951 6.627016 5.189031 7.588328 5.119745 4.215715 4.099910 2.765967 2.866611 7.946504 8.673166 8.880460 9.452990 6.079755 9.811837 10.334317 1.108049 10.482030 6.783154 7.181546 7.306970 8.545438 6.125387 4.727683 2.358109 7.570046 8.503710 9.523896 10.168369 11.049464 6.413305 6.652288 6.506787 1.805420 1.809233 0.000000 C17H18ClNO2 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 0 285.64039999999983 AuxInfo=1/0/N:20,17,15,16,9,18,19,12,5,7,8,13,6,14,21,11,10,1,4,3,2/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:39ClOON2CC3CC3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s2s8;s3s10;s9s11;s4;s13;s14;s14;s2;s15;s16;s3;s1s18s19;s5;s5;s7;s7;s8;s9;s12;s13;s15;s16;s18;s19;s17;s17;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4225205 0.1336861 0.1115576 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= 13861 NPrTT= 69872 LenC2= 11858 LenP2D= 37224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.00D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 245 245 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1322.29705842086 -1322.35921128992 -0.062152869064 -1322.51263997740 -0.153428687473 -1321.89211249117 0.620527486227 -1322.52316565530 -0.631053164131 -1322.59690598875 -0.073740333452 -1322.59712222720 -0.000216238444 -1322.59731726914 -0.000195041940 -1322.59733218900 -0.000014919861 -1322.59732675204 0.000005436958 -1322.59732576652 0.000000985519 -1322.59732734821 -0.000001581690 -1322.59732738652 -0.000000038307 -1322.59732741841 -0.000000031889 -1322.59732742024 -0.000000001836 -1322.59732742047 -0.000000000226 -1322.59732742052 -0.000000000048 -1322.59732742 17 1.317011743271e+03 -6.434767457500e+03 2.128819261316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712458. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.11D+02 1.43D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.84D+02 2.96D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.09D+00 1.30D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.49D-04 3.40D-03. 80 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.25D-08 2.84D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.02D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.70D-15 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.591 46.892 221.756 30.560 -13.320 154.751 445.472 123.066 446.954 70.715 -46.830 304.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3646.100S 2018-04-18T08:47:42.000+02:00 -100.70826 -18.78507 -18.78335 -14.00027 -9.97659 -9.95695 -9.95671 -9.94672 -9.94576 -9.94121 -9.93009 -9.92920 -9.92839 -9.92812 -9.92720 -9.92225 -9.90524 -9.90190 -9.90113 -9.89599 -9.89574 -9.18728 -7.01298 -6.99942 -6.99893 -0.96943 -0.95257 -0.84966 -0.81609 -0.77245 -0.76822 -0.71463 -0.69817 -0.69065 -0.67610 -0.66139 -0.63495 -0.62189 -0.58578 -0.57337 -0.55183 -0.54062 -0.51970 -0.50793 -0.47704 -0.46537 -0.45204 -0.44342 -0.43639 -0.42490 -0.41206 -0.40979 -0.40749 -0.40058 -0.39784 -0.39394 -0.39073 -0.38624 -0.37622 -0.36304 -0.36046 -0.35059 -0.33754 -0.33284 -0.33030 -0.32356 -0.31455 -0.31145 -0.30245 -0.27988 -0.27364 -0.27206 -0.26963 -0.26374 -0.26194 -0.24729 -0.21819 -0.20733 -0.20389 -0.17095 -0.08818 -0.05701 -0.02397 -0.01896 -0.01853 -0.00664 0.03449 0.06665 0.08538 0.09144 0.09367 0.09574 0.09929 0.10296 0.10554 0.11543 0.11824 0.12548 0.13410 0.14106 0.14570 0.14876 0.15407 0.16416 0.16492 0.16846 0.17261 0.17333 0.18186 0.18399 0.19185 0.19491 0.19685 0.20863 0.21992 0.22050 0.22884 0.23556 0.23939 0.25567 0.26071 0.26962 0.28077 0.28394 0.28828 0.29391 0.29883 0.30097 0.30422 0.30814 0.31735 0.32079 0.33035 0.33324 0.33426 0.33986 0.34789 0.35002 0.36405 0.36727 0.37491 0.37870 0.38060 0.38435 0.39177 0.39388 0.39969 0.40079 0.40800 0.41836 0.42031 0.42828 0.43278 0.43474 0.44613 0.45030 0.45603 0.47055 0.47941 0.48932 0.49449 0.50902 0.51882 0.53183 0.54488 0.54963 0.56411 0.56854 0.59812 0.60372 0.61383 0.62808 0.64078 0.64472 0.65635 0.66748 0.68366 0.68858 0.70499 0.72140 0.73834 0.74020 0.74278 0.75593 0.78978 0.79094 0.81549 0.84514 0.85849 0.86504 0.87172 0.88175 0.88618 0.90859 0.93020 0.94402 0.95080 0.96168 0.96776 0.98792 1.02222 1.02770 1.03218 1.04839 1.05968 1.06097 1.07682 1.08360 1.09538 1.11573 1.11889 1.12650 1.13539 1.16429 1.17140 1.18102 1.21754 1.23502 1.24694 1.28565 1.31648 1.34156 1.37127 1.41552 1.44720 1.49952 1.52410 1.79065 1.80906 5.86948 5.90113 5.90477 8.79942 22.26486 22.30609 22.48755 22.51779 22.52847 22.54158 22.55449 22.57230 22.58005 22.61278 22.65098 22.66203 22.68772 22.68999 22.71880 22.75966 22.80486 31.53436 41.56412 41.57407 217.70064 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 Cl O O 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 -0.052331 -0.243239 -0.239124 -0.061272 -0.558234 0.515399 -0.429524 -0.504379 -0.469067 0.209290 0.190520 -0.334238 -0.316945 0.453800 -0.376925 -0.383671 -0.543302 -0.210220 -0.206932 -0.539031 -0.104626 0.206816 0.225462 0.185137 0.227894 0.267379 0.228911 0.238986 0.210819 0.238475 0.282553 0.257878 0.257203 0.217870 0.233179 0.244711 0.245845 0.216402 0.218536 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 C C C C C C C C C C C C C C C C C -0.052331 -0.243239 -0.239124 -0.061272 -0.125956 0.515399 -0.016494 -0.237001 -0.240157 0.209290 0.190520 -0.095252 -0.106126 0.453800 -0.138450 -0.101118 0.152458 0.047657 0.050270 0.141751 -0.104626 0.00000 7.92433856e-01 5.92690042e-01 6.16867568e-01 2.74591185e+02 4.68924558e+01 2.21755948e+02 3.05601387e+01 -1.33199745e+01 1.54751371e+02 -12.0926 -5.5617 0.0012 0.0012 0.0015 1.1751 10.9855 21.1392 21.5752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9093 20.5428 21.5494 57.3774 61.1787 75.8218 93.5929 115.0525 140.7322 160.0336 180.3384 182.7886 212.0668 222.3695 247.4857 262.4145 284.1372 289.0283 325.3977 350.4878 357.1301 370.9561 401.8136 412.8225 439.7199 453.2829 469.8332 491.7787 521.0751 536.7812 578.0616 622.8132 635.8954 673.6410 688.3103 717.0533 730.0547 740.4424 800.0252 827.2786 833.7656 844.2827 867.2664 872.0012 875.2655 912.0571 941.2513 962.5885 983.5608 987.9386 993.5532 998.7998 1007.4279 1013.7522 1044.0500 1068.0980 1105.4916 1111.3355 1111.7490 1131.8951 1142.5989 1157.0233 1173.0083 1175.7930 1187.2533 1214.2177 1222.5739 1234.5237 1261.5791 1281.9142 1289.5950 1307.4463 1334.9142 1355.3009 1391.3133 1396.4905 1398.8567 1409.7111 1435.3327 1444.0359 1457.8303 1465.3334 1465.5505 1465.8264 1471.0648 1472.6648 1475.1220 1508.8437 1576.1358 1590.2676 1597.3441 1611.4424 1626.4183 2909.4652 2931.4424 2952.8263 2956.9514 2993.3204 3019.3574 3038.4337 3044.4592 3055.0757 3123.1962 3124.7837 3125.7971 3131.4404 3152.9995 3156.4648 3160.5247 3171.4766 3174.6857 6.2031 3.8501 5.0619 6.0823 5.0034 4.5429 3.4641 4.2743 3.9808 3.3668 3.5191 3.8006 3.1686 1.4219 1.4589 3.0465 3.8685 2.8034 3.9624 3.1679 3.7815 4.2321 3.6064 2.9439 4.0656 4.4527 3.7840 3.6978 3.8787 3.8934 3.7932 7.0018 3.7240 6.0518 4.5207 3.5699 4.9651 3.3397 1.4661 1.3551 3.6445 1.3337 2.4176 1.5011 3.5708 1.3577 1.7805 1.7321 3.2851 2.4133 1.7358 3.9468 3.1640 3.2583 2.0351 2.7706 1.3483 1.2623 1.2612 2.1754 1.5639 1.4027 1.3626 1.2423 1.2411 1.3072 1.9733 1.9389 3.3913 1.4264 1.2992 1.3174 1.4534 2.3483 3.1031 4.0669 2.6080 2.7492 1.1803 1.3757 1.1048 1.0598 1.0739 1.0806 1.0974 1.0601 2.4924 2.6731 7.9333 7.0661 6.1319 6.6189 7.0800 1.0662 1.0855 1.0333 1.0331 1.0618 1.0922 1.1036 1.1037 1.1023 1.0972 1.0986 1.0909 1.0899 1.0885 1.0910 1.0938 1.0955 1.0970 0.0004 0.0010 0.0014 0.0118 0.0110 0.0154 0.0179 0.0333 0.0465 0.0508 0.0674 0.0748 0.0840 0.0414 0.0526 0.1236 0.1840 0.1380 0.2472 0.2293 0.2842 0.3431 0.3431 0.2956 0.4632 0.5390 0.4921 0.5269 0.6205 0.6610 0.7468 1.6002 0.8872 1.6180 1.2619 1.0815 1.5591 1.0788 0.5529 0.5464 1.4927 0.5601 1.0714 0.6725 1.6118 0.6654 0.9294 0.9456 1.8724 1.3878 1.0096 2.3198 1.8920 1.9729 1.3070 1.8623 0.9708 0.9186 0.9184 1.6421 1.2029 1.1064 1.1046 1.0119 1.0308 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