Gaussian 09 GINC-KIMIK2023 CBGUSER 000252286 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.62629999999984 0 1 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8913.inp" -scrdir="/scratch/" chk=000252286.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 000252286 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 16 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 9 5 7 11 9 10 12 6 9 8 13 8 15 16 14 20 21 12 22 23 26 27 28 19 24 25 17 29 18 30 18 31 32 33 34 1.7944 1.2182 1.4287 1.3948 1.4108 1.4326 1.4879 1.4127 1.3971 1.4619 1.4384 1.4731 1.44 1.4166 1.4134 1.5388 1.1107 1.1214 1.3601 1.0889 1.0935 1.1 1.0998 1.1072 1.5187 1.1127 1.1098 1.378 1.0845 1.3787 1.0886 1.4263 1.0902 1.088 1.1059 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 10 3 3 6 5 5 8 3 3 8 6 6 7 2 2 4 4 4 4 14 14 20 3 3 12 4 4 11 6 6 6 26 26 27 10 10 10 19 19 24 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 14 14 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 11 11 10 12 12 6 9 9 8 13 13 8 15 15 7 16 16 4 5 5 14 20 21 20 21 21 12 22 22 11 23 23 26 27 28 27 28 28 19 24 25 24 25 25 17 29 29 18 30 30 18 31 31 17 32 32 14 33 34 33 34 34 108.4892 120.8068 130.704 119.1004 122.0547 118.7395 109.1676 120.5626 130.2696 106.8957 126.5355 126.5688 107.3725 130.8887 121.7388 108.0749 133.0462 118.8788 118.9101 125.8604 115.2278 111.1191 109.6858 108.2158 111.425 109.6157 106.6274 119.3038 117.1937 123.5024 122.0197 116.5716 121.4054 111.5715 111.6455 111.5931 107.5184 107.0834 107.1702 111.7 108.9076 110.8644 110.4186 109.4516 105.3083 117.2862 120.6707 122.0431 119.0298 119.2882 121.682 121.7545 120.0478 118.1976 121.3118 120.4022 118.286 109.516 107.114 107.3056 112.5674 111.6919 108.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 5 5 11 11 5 5 7 7 10 10 12 12 9 9 9 12 12 12 9 9 10 10 3 3 9 9 3 3 6 6 5 5 13 13 5 5 5 8 8 8 3 3 15 15 3 3 8 8 6 6 7 7 4 4 4 20 20 20 21 21 21 3 3 22 22 10 10 10 24 24 24 25 25 25 7 7 29 29 8 8 30 30 15 15 31 31 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 6 9 6 9 8 15 8 15 12 22 12 22 2 5 2 5 14 20 21 14 20 21 11 23 11 23 8 13 8 13 2 4 2 4 7 16 7 16 26 27 28 26 27 28 6 16 6 16 17 29 17 29 18 30 18 30 19 24 25 19 24 25 19 24 25 4 23 4 23 1 33 34 1 33 34 1 33 34 18 31 18 31 17 32 17 32 16 32 16 32 0.0126 179.8458 179.9915 -0.1753 -0.0318 179.9849 179.9921 0.0088 -0.0141 -179.8922 179.9595 0.0814 2.3777 -178.0604 178.5967 -1.8414 92.4591 -143.8934 -27.9373 -83.8863 39.7612 155.7173 1.7746 -178.8757 178.0068 -2.6436 0.012 -179.9539 -179.7998 0.2343 -179.4105 1.0626 0.3831 -179.1438 -0.0314 -179.9799 179.9345 -0.014 119.2144 -120.4454 -0.5349 -60.745 59.5952 179.5057 0.0393 179.9962 -179.9756 -0.0186 179.9876 -0.0603 0.0064 179.9584 179.9697 -0.0189 0.0257 -179.9629 158.9824 -78.7951 36.6223 36.3335 158.5561 -86.0265 -81.4528 40.7698 156.1872 -0.7636 179.9179 179.1064 -0.2121 54.7176 -64.321 173.4449 -66.6336 174.3277 52.0936 177.8836 58.845 -63.3891 -0.0015 179.9815 -179.9529 0.0301 -0.0215 -179.9979 179.9668 -0.0095 0.0094 179.9862 -179.9739 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9539 LenP2D= 30886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00269 0.00479 0.00995 0.01115 0.01325 0.01485 0.01522 0.01604 0.01686 0.01704 0.01763 0.01899 0.01941 0.01974 0.01996 0.02071 0.02084 0.02141 0.02164 0.02227 0.02234 0.03501 0.04152 0.04314 0.04655 0.04917 0.05329 0.05652 0.07424 0.07470 0.08491 0.09203 0.12303 0.12564 0.14701 0.15110 0.15996 0.16000 0.16000 0.16000 0.16005 0.16009 0.16021 0.16056 0.16090 0.19463 0.21943 0.22011 0.22225 0.22488 0.22571 0.23235 0.24269 0.24559 0.24598 0.24919 0.25008 0.25020 0.25251 0.26292 0.29131 0.31331 0.31711 0.32348 0.32571 0.32705 0.32913 0.32932 0.33068 0.33683 0.33692 0.33783 0.34410 0.34515 0.34805 0.34888 0.34963 0.35025 0.35063 0.35509 0.36417 0.37356 0.38936 0.40211 0.40793 0.40992 0.42359 0.42603 0.43221 0.43590 0.46042 0.47782 0.49627 0.51447 0.84595 RFO step: Lambda=-7.61825098D-09. 1 2 0.00058115 0.00000023 0.00000019 0.00000003 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 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 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 3.58545 2.40539 2.71017 2.64473 2.64328 2.69356 2.80014 2.66183 2.65405 2.76980 2.73631 2.84409 2.72257 2.67013 2.68740 2.92247 2.09034 2.08246 2.58540 2.05728 2.06098 2.09230 2.09217 2.07957 2.88591 2.08665 2.09895 2.65990 2.06964 2.65640 2.06993 2.70198 2.07031 2.07021 2.08226 2.07876 1.89277 2.12465 2.26577 2.05444 2.13876 2.08908 1.91025 2.08962 2.28329 1.85473 2.22609 2.20237 1.87303 2.27218 2.13798 1.89400 2.31468 2.07450 2.10173 2.16922 2.01224 1.95231 1.88980 1.88616 1.93232 1.90519 1.89672 2.07395 2.06546 2.14375 2.12686 2.03765 2.11856 1.93785 1.93809 1.93044 1.86750 1.89303 1.89496 1.98098 1.90355 1.90996 1.92572 1.86686 1.87353 2.04742 2.13113 2.10463 2.07613 2.10115 2.10591 2.11657 2.08459 2.08203 2.11377 2.09194 2.07748 1.94547 1.82903 1.82953 1.96907 1.95668 1.92499 0.00063 3.13689 3.14011 -0.00681 0.00057 3.14105 -3.13869 0.00179 -0.00061 -3.13559 3.13838 0.00340 0.01807 -3.12278 3.11378 -0.02707 1.50192 -2.64732 -0.59577 -1.59515 0.53879 2.59035 0.02125 -3.13606 3.11609 -0.04123 -0.00154 -3.14081 -3.13702 0.00690 -3.12104 0.01978 0.01392 -3.12845 0.00189 -3.13938 3.14120 -0.00007 2.08283 -2.12485 -0.01971 -1.05600 1.01951 3.12465 -0.00153 3.13979 3.14108 -0.00079 -3.13948 0.00128 0.00085 -3.14157 3.14134 0.00018 0.00011 -3.14106 2.96504 -1.16351 0.88126 0.85560 3.01024 -1.22818 -1.23162 0.92302 2.96779 -0.00618 -3.13133 3.12848 0.00334 1.06568 -0.98669 3.11055 -1.07678 -3.12915 0.96809 -3.10927 1.12155 -1.06440 -0.00025 3.14087 -3.14103 0.00010 0.00047 -3.14111 -3.14155 0.00005 -0.00040 3.14118 -3.14153 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 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 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -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 0.00000 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 0.00001 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 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 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0.00013 0.00011 0.00003 0.00001 -0.00004 0.00002 0.00007 0.00013 -0.00008 -0.00004 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00013 -0.00009 -0.00011 -0.00008 -0.00005 -0.00006 -0.00001 0.00002 0.00001 0.00005 -0.00003 0.00006 -0.00002 -0.00014 -0.00013 -0.00016 -0.00015 -0.00014 -0.00016 -0.00018 -0.00017 -0.00020 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00014 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 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-0.00015 0.00006 0.00012 0.00013 -0.00002 0.00000 0.00001 -0.00010 0.00016 0.00005 -0.00010 0.00004 -0.00008 0.00006 -0.00099 -0.00102 -0.00100 -0.00102 -0.00105 -0.00102 0.00000 0.00008 0.00003 0.00011 0.00031 0.00021 0.00007 -0.00004 0.00005 -0.00010 0.00032 0.00017 -0.00024 -0.00015 -0.00013 -0.00005 -0.00033 -0.00033 -0.00030 -0.00046 -0.00046 -0.00042 0.00007 0.00000 0.00006 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00005 0.00001 0.00004 -0.00019 -0.00019 -0.00018 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00009 -0.00004 -0.00013 0.00007 -0.00001 -0.00015 -0.00018 -0.00010 -0.00010 -0.00014 -0.00005 -0.00013 -0.00017 -0.00009 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 3.58535 2.40541 2.71018 2.64473 2.64328 2.69353 2.80016 2.66183 2.65406 2.76978 2.73630 2.84409 2.72257 2.67012 2.68740 2.92247 2.09031 2.08249 2.58541 2.05728 2.06097 2.09230 2.09217 2.07957 2.88596 2.08666 2.09894 2.65991 2.06964 2.65641 2.06993 2.70198 2.07031 2.07021 2.08227 2.07876 1.89277 2.12464 2.26577 2.05438 2.13875 2.08915 1.91025 2.08961 2.28331 1.85473 2.22609 2.20237 1.87302 2.27217 2.13799 1.89401 2.31469 2.07449 2.10165 2.16927 2.01226 1.95234 1.88974 1.88625 1.93232 1.90513 1.89673 2.07395 2.06547 2.14375 2.12687 2.03767 2.11854 1.93787 1.93807 1.93044 1.86750 1.89299 1.89500 1.98099 1.90350 1.90998 1.92574 1.86684 1.87356 2.04742 2.13114 2.10463 2.07614 2.10115 2.10590 2.11657 2.08458 2.08204 2.11377 2.09193 2.07748 1.94552 1.82905 1.82956 1.96905 1.95666 1.92495 0.00035 3.13683 3.13996 -0.00675 0.00069 3.14118 -3.13870 0.00178 -0.00060 -3.13569 3.13854 0.00345 0.01797 -3.12274 3.11371 -0.02701 1.50092 -2.64834 -0.59677 -1.59617 0.53775 2.58933 0.02126 -3.13598 3.11612 -0.04112 -0.00123 -3.14060 -3.13696 0.00685 -3.12099 0.01969 0.01424 -3.12827 0.00165 -3.13953 3.14106 -0.00012 2.08250 -2.12518 -0.02001 -1.05646 1.01905 3.12423 -0.00145 3.13979 3.14114 -0.00080 -3.13949 0.00126 0.00085 -3.14159 3.14126 0.00012 0.00011 -3.14102 2.96485 -1.16370 0.88107 0.85547 3.01011 -1.22830 -1.23171 0.92292 2.96769 -0.00623 -3.13145 3.12855 0.00332 1.06554 -0.98687 3.11045 -1.07688 -3.12929 0.96803 -3.10940 1.12138 -1.06449 -0.00025 3.14084 -3.14101 0.00008 0.00047 -3.14108 -3.14158 0.00006 -0.00041 3.14114 -3.14150 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002644 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.092164e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 9 5 7 11 9 10 12 6 9 8 13 8 15 16 14 20 21 12 22 23 26 27 28 19 24 25 17 29 18 30 18 31 32 33 34 1.8973 1.2729 1.4342 1.3995 1.3988 1.4254 1.4818 1.4086 1.4045 1.4657 1.448 1.505 1.4407 1.413 1.4221 1.5465 1.1062 1.102 1.3681 1.0887 1.0906 1.1072 1.1071 1.1005 1.5272 1.1042 1.1107 1.4076 1.0952 1.4057 1.0954 1.4298 1.0956 1.0955 1.1019 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 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 5 5 7 9 9 10 3 3 6 5 5 8 3 3 8 6 6 7 2 2 4 4 4 4 14 14 20 3 3 12 4 4 11 6 6 6 26 26 27 10 10 10 19 19 24 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 14 14 33 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 11 11 10 12 12 6 9 9 8 13 13 8 15 15 7 16 16 4 5 5 14 20 21 20 21 21 12 22 22 11 23 23 26 27 28 27 28 28 19 24 25 24 25 25 17 29 29 18 30 30 18 31 31 17 32 32 14 33 34 33 34 34 108.4476 121.7333 129.8189 117.7109 122.542 119.6953 109.4495 119.7266 130.823 106.268 127.5455 126.1864 107.3164 130.1862 122.4973 108.5183 132.6216 118.8601 120.4201 124.2872 115.2927 111.8592 108.2778 108.0691 110.7138 109.1594 108.6742 118.8287 118.3423 122.8278 121.8603 116.7487 121.3847 111.0308 111.0446 110.606 106.9998 108.4625 108.5734 113.5019 109.0652 109.4329 110.3357 106.963 107.3456 117.3084 122.105 120.5866 118.9536 120.3868 120.6595 121.2704 119.4381 119.2915 121.1101 119.8591 119.0308 111.4674 104.7955 104.8244 112.8194 112.1093 110.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 11 5 5 11 11 5 5 7 7 10 10 12 12 9 9 9 12 12 12 9 9 10 10 3 3 9 9 3 3 6 6 5 5 13 13 5 5 5 8 8 8 3 3 15 15 3 3 8 8 6 6 7 7 4 4 4 20 20 20 21 21 21 3 3 22 22 10 10 10 24 24 24 25 25 25 7 7 29 29 8 8 30 30 15 15 31 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 12 19 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 6 9 6 9 8 15 8 15 12 22 12 22 2 5 2 5 14 20 21 14 20 21 11 23 11 23 8 13 8 13 2 4 2 4 7 16 7 16 26 27 28 26 27 28 6 16 6 16 17 29 17 29 18 30 18 30 19 24 25 19 24 25 19 24 25 4 23 4 23 1 33 34 1 33 34 1 33 34 18 31 18 31 17 32 17 32 16 32 16 0.0358 179.7307 179.9151 -0.39 0.0326 179.9687 -179.8336 0.1024 -0.035 -179.656 179.8158 0.1948 1.0354 -178.9222 178.4066 -1.551 86.0535 -151.6804 -34.1351 -91.3954 30.8707 148.4159 1.2178 -179.6829 178.5386 -2.3621 -0.0882 -179.9551 -179.7381 0.3951 -178.8223 1.1335 0.7975 -179.2467 0.108 -179.8732 179.9772 -0.004 119.3375 -121.7449 -1.1292 -60.5042 58.4134 179.0291 -0.0874 179.8968 179.9705 -0.0453 -179.8788 0.0734 0.0488 -179.999 179.9857 0.0102 0.0061 -179.9694 169.8843 -66.6641 50.4923 49.0222 172.4739 -70.3697 -70.5665 52.8852 170.0416 -0.3542 -179.4119 179.2489 0.1911 61.059 -56.533 178.2212 -61.6949 -179.287 55.4672 -178.1478 64.2602 -60.9857 -0.0146 179.9585 -179.9676 0.0055 0.027 -179.9723 -179.9976 0.0031 -0.0232 179.9761 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919181 0.000000 7.309234 3.652279 0.000000 4.524657 2.285582 2.799863 0.000000 6.689000 2.389090 1.428736 2.444354 0.000000 7.814211 3.079644 2.303052 3.799070 1.397130 0.000000 8.673490 4.680517 1.394821 4.178349 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0.85642 0.93561 0.87771 0.02564 0.24956 0.11452 1.17429 0.81408 0.74837 0.51457 0.92071 0.93542 0.79523 0.04375 0.16413 0.25165 1.17433 0.81399 0.75123 0.54589 0.91909 0.95188 0.76534 0.06738 0.17736 0.24163 1.17438 0.81412 0.75410 0.52524 0.92904 0.92423 0.76689 0.04548 0.04503 0.24420 1.17436 0.81413 0.75300 0.51725 0.94225 0.91004 0.77383 0.15098 -0.03660 0.25025 1.17435 0.81415 0.72799 0.77279 0.87652 0.86710 0.88764 0.12114 0.16137 0.22794 0.51185 0.26785 0.49795 0.22044 0.51274 0.24968 0.51217 0.24920 0.50668 0.22985 0.50996 0.25973 0.51034 0.25970 0.51059 0.26080 0.50174 0.20840 0.52048 0.24145 0.51866 0.23451 0.51834 0.25484 0.51934 0.25233 0.51021 0.23256 0.50973 0.21733 -0.7607 4.4974 -1.2382 4.7263 -118.2241 -109.6840 -120.8497 13.4517 -5.5731 0.6623 -1.9715 6.5686 -4.5972 13.4517 -5.5731 0.6623 -274.9310 24.9232 -8.3577 -70.8614 51.4060 -43.3331 -27.1752 -5.2455 -1.9883 -3.0256 -9264.0142 -1279.2160 -258.0810 147.0380 -192.3605 -34.1257 23.5398 -49.9103 9.0663 -1593.3508 -1527.3428 -279.0547 -23.2514 -4.3705 -14.5801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.62629999999984 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695677 0.000000 7.415941 3.694721 0.000000 4.686308 2.342906 2.786290 0.000000 6.663138 2.422924 1.434162 2.442372 0.000000 7.700285 3.100964 2.317478 3.806108 1.404460 0.000000 8.752873 4.721832 1.399528 4.170495 2.299081 2.344679 0.000000 8.919801 4.457236 2.287941 4.651538 2.282228 1.447993 1.440721 0.000000 5.206729 1.272877 2.507951 1.425370 1.465715 2.610031 3.679961 3.729491 0.000000 3.280417 2.767298 4.267403 1.481771 3.803199 5.083059 5.651356 6.067193 2.488292 0.000000 7.023853 4.169502 1.398763 2.427008 2.474589 3.643698 2.534241 3.663597 2.897863 3.768901 0.000000 5.743429 3.635348 2.381989 1.408582 2.812869 4.194291 3.728130 4.618754 2.485114 2.499538 1.368135 0.000000 7.820591 3.167438 3.783567 4.676280 2.610327 1.505026 3.803688 2.633462 3.280871 5.701430 5.043654 5.379971 0.000000 2.837770 3.367420 5.032364 2.508733 4.550100 5.744776 6.366985 6.743310 3.286896 1.546503 4.548018 3.351851 6.263291 0.000000 9.947476 6.106145 2.550923 5.293775 3.687673 3.694882 1.412970 2.501910 5.009519 6.762381 3.207002 4.557803 5.088087 7.457370 0.000000 10.282175 5.728844 3.624221 6.073549 3.687709 2.628284 2.464941 1.422111 5.112940 7.484113 4.942652 5.994573 3.303854 8.128855 2.886767 0.000000 11.154689 7.051160 3.762187 6.548005 4.651627 4.255366 2.408856 2.832996 6.074438 8.028495 4.589540 5.922384 5.424546 8.701352 1.407560 2.469293 0.000000 11.304497 6.893179 4.176618 6.875702 4.652470 3.843831 2.798193 2.435965 6.117654 8.340189 5.298818 6.526274 4.692229 8.994860 2.472850 1.405709 1.429827 0.000000 1.897339 4.596506 6.507500 3.869580 6.030613 7.215411 7.863082 8.251978 4.700076 2.570510 5.912434 4.627996 7.634708 1.527158 8.925323 9.641308 10.195692 10.514147 0.000000 3.530164 3.770420 4.725423 2.108872 4.520629 5.861891 6.118568 6.712502 3.352128 1.106160 3.952339 2.603323 6.600425 2.196678 7.092401 8.130903 8.420817 8.874103 2.759957 0.000000 2.913302 2.406779 4.749039 2.103084 4.011674 5.132480 6.072667 6.275722 2.585249 1.101992 4.489146 3.337070 5.497172 2.173639 7.284009 7.658341 8.472607 8.635084 2.900172 1.794039 0.000000 7.894679 5.258068 2.141863 3.428816 3.445542 4.457643 2.814227 4.165560 3.986158 4.660168 1.088664 2.161454 5.922975 5.379145 2.976959 5.273172 4.377660 5.343614 6.665155 4.671020 5.450059 0.000000 5.673398 4.476377 3.386052 2.134573 3.902392 5.284675 4.663453 5.659356 3.441112 2.652465 2.148344 1.090621 6.456871 3.392355 5.312572 7.009785 6.711708 7.444058 4.408819 2.337970 3.617980 2.526347 0.000000 3.040302 2.884362 5.061318 2.808831 4.340720 5.351827 6.300444 6.460074 3.093747 2.174063 4.867956 3.854366 5.664507 1.104210 7.485416 7.789933 8.627881 8.760972 2.173370 3.095726 2.451409 5.787698 4.150805 0.000000 3.804766 3.989050 4.836661 2.691721 4.627613 5.862035 6.130200 6.673385 3.612468 2.183655 4.194056 3.094118 6.569040 1.110718 7.081804 8.037598 8.353507 8.772053 2.134403 2.600591 3.084884 4.882099 3.005511 1.784454 0.000000 8.504241 3.885863 4.378971 5.391415 3.323179 2.164948 4.232602 2.974406 4.028223 6.407445 5.661975 6.058478 1.107197 7.127527 5.410869 3.344923 5.583336 4.713923 8.460180 7.236067 6.102251 6.487732 7.128686 6.580670 7.492759 0.000000 8.413181 3.900961 4.385265 5.418970 3.335795 2.165070 4.227411 2.961805 4.048503 6.430466 5.673451 6.077931 1.107129 6.781623 5.401272 3.320081 5.566038 4.690250 8.157360 7.384289 6.287410 6.497269 7.151886 6.073575 7.008334 1.780000 0.000000 6.899359 2.381652 4.127352 4.306627 2.749537 2.154506 4.480735 3.518720 2.885159 5.097943 5.208418 5.259466 1.100461 5.608029 5.848278 4.361363 6.350848 5.729067 6.882343 6.057572 4.751525 6.194921 6.285377 4.941862 6.062574 1.791260 1.792453 0.000000 10.049927 6.594441 2.901571 5.399889 4.248204 4.543013 2.200196 3.501376 5.402228 6.809129 3.059120 4.415466 6.000804 7.496155 1.095207 3.981919 2.179341 3.466263 8.899776 6.988889 7.448645 2.469189 4.977490 7.669099 7.014604 6.369521 6.363248 6.665625 0.000000 10.622078 5.965492 4.478395 6.686254 4.245077 2.959153 3.465074 2.190459 5.566535 8.024570 5.849108 6.791660 3.106505 8.633649 3.982100 1.095358 3.464075 2.178572 10.124953 8.751796 8.078454 6.276716 7.843419 8.181509 8.635164 2.955453 2.923299 4.206772 5.077223 0.000000 12.099703 8.104539 4.693444 7.457053 5.690841 5.349682 3.407713 3.928319 7.087428 8.928400 5.340302 6.703230 6.510661 9.591352 2.167322 3.450942 1.095563 2.185741 11.066445 9.248029 9.426470 4.938036 7.394902 9.572116 9.173125 6.636106 6.618091 7.445551 2.503320 4.355359 0.000000 12.342051 7.865248 5.271299 7.957118 5.693408 4.775877 3.893412 3.432630 7.153629 9.415918 6.386178 7.621324 5.427903 10.054866 3.452107 2.170152 2.182847 1.095510 11.576993 9.962521 9.682324 6.387226 8.533164 9.782705 9.833476 5.330391 5.303015 6.506618 4.353894 2.509702 2.497466 0.000000 2.425247 5.291795 6.800753 4.160458 6.505545 7.782804 8.184652 8.725041 5.222659 2.839960 6.009200 4.672632 8.337266 2.202636 9.148207 10.136593 10.477522 10.919253 1.101886 2.578401 3.295123 6.641566 4.210204 3.110290 2.532753 9.120110 8.930395 7.639739 9.002762 10.700515 11.291150 12.001695 0.000000 2.424456 5.262462 7.170810 4.690910 6.689740 7.809851 8.478745 8.836760 5.419434 3.533010 6.610097 5.398401 8.173608 2.192451 9.521530 10.191157 10.762865 11.062951 1.100032 3.799684 3.877762 7.330199 5.185086 2.513875 2.499666 9.066557 8.574273 7.417178 9.500002 10.648527 11.623073 12.106964 1.806939 0.000000 0.9865315 0.1455564 0.1296446 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9525 LenP2D= 30796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1223.95091395716 -1223.79806761040 0.152846346764 -1224.19468694040 -0.396619330001 -1224.24438645657 -0.049699516167 -1224.29865332454 -0.054266867968 -1224.30551619001 -0.006862865471 -1224.30623649845 -0.000720308443 -1224.30632780739 -0.000091308937 -1224.30635427817 -0.000026470784 -1224.30644928581 -0.000095007636 -1224.30644856395 0.000000721860 -1224.30644980172 -0.000001237771 -1224.30645001821 -0.000000216492 -1224.30645010690 -0.000000088696 -1224.30645011108 -0.000000004174 -1224.30645011130 -0.000000000223 -1224.30645011131 -0.000000000013 -1224.30645011129 0.000000000020 -1224.30645011 18 1.219853295248e+03 -5.786605156815e+03 1.885026601310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99267030e-01 1.76940256e+00 -4.87133020e-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 17 8 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 0.023078273 -0.022083591 0.020708315 0.029566283 -0.070051223 -0.000206344 0.009514746 0.006466453 0.001237247 -0.001252194 0.011825235 0.002074836 -0.002245121 0.004444874 -0.000082808 0.000953922 0.007612830 0.000007109 -0.002867035 -0.000264820 -0.000376653 0.006238332 0.007079966 0.000838453 -0.019252070 0.061002958 0.001637138 -0.006172237 -0.010498967 0.008607145 -0.015133861 -0.001292308 -0.001796275 0.009062158 -0.003324432 0.000966697 0.009604042 -0.018890248 0.000581695 -0.004884043 -0.004634770 -0.008296717 0.025027922 0.000503097 0.002315951 0.010467893 -0.014839052 0.000663976 -0.020793811 -0.002999635 -0.002031515 -0.013595151 0.011077940 -0.000970358 -0.007496148 0.021220753 -0.023829977 -0.003676413 0.000527742 -0.002760144 -0.004773219 0.010380066 -0.005528730 0.001206665 0.000680404 0.000083187 -0.001400979 -0.001016155 0.000246351 0.001397780 0.003252425 0.002573734 0.001380940 0.002318546 0.002716221 -0.003735956 -0.002368752 0.002688922 -0.003288021 -0.002262308 -0.003481911 -0.003358653 0.002457433 -0.000268846 -0.000127451 0.007784119 0.000170058 -0.002729148 -0.004325050 -0.000364135 -0.002195610 0.003314585 -0.000115113 -0.004823082 -0.001770078 -0.000492194 -0.001836781 -0.001630925 -0.000253984 -0.001861974 0.000302887 0.002738667 0.070051223 0.012575792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.31883845824 -1224.31885312298 -0.000014664738 -1224.31885307462 0.000000048360 -1224.31885317321 -0.000000098590 -1224.31885319057 -0.000000017362 -1224.31885319680 -0.000000006230 -1224.31885319731 -0.000000000511 -1224.31885319731 0.000000000001 -1224.31885319735 -0.000000000039 -1224.31885320 9 1.219250908827e+03 -5.764949597824e+03 1.874581064747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|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 0.74383 1.22404 0.97392 1.01249 1.08086 0.92945 1.79887 1.79133 1.79720 0.22807 0.22869 0.22831 0.86843 0.77303 0.84674 0.92459 0.74932 0.87055 1.13251 0.85919 0.97081 0.87019 1.24383 1.08594 1.04758 0.39089 0.27156 0.39466 1.15915 0.83102 0.82577 0.72004 0.98954 0.98531 1.12580 0.12384 0.09483 0.40635 1.15921 0.83103 0.82492 0.71306 0.96613 0.96759 1.14327 0.11283 0.02550 0.42728 1.17430 0.81384 0.75295 0.41021 0.91198 0.80896 0.87920 -0.01480 -0.07488 0.24848 1.17432 0.81388 0.74508 0.42805 0.88617 0.91402 0.79774 -0.05828 -0.09106 0.21463 1.17429 0.81389 0.75804 0.31905 0.81556 0.95003 0.84029 -0.02653 -0.12577 0.20425 1.17430 0.81384 0.74950 0.46728 0.93029 0.89151 0.80653 -0.09201 -0.12535 0.22499 1.17446 0.81390 0.78450 0.22312 0.90526 0.83499 0.77062 0.12518 0.07576 0.17110 1.17431 0.81423 0.73543 0.64337 0.74101 0.98771 0.90895 0.02182 0.18989 0.11527 1.17424 0.81432 0.75226 0.43178 0.90653 0.87226 0.85699 0.04350 0.10613 0.24263 1.17430 0.81435 0.75523 0.43879 0.93288 0.84485 0.84143 0.06270 0.04923 0.25513 1.17415 0.81433 0.72029 0.72766 0.96349 0.86004 0.92052 0.27059 0.16485 0.20252 1.17428 0.81426 0.72816 0.59175 0.84716 0.94357 0.87711 0.01423 0.24762 0.11574 1.17432 0.81411 0.74661 0.53465 0.91177 0.93069 0.79194 0.04126 0.16107 0.25595 1.17437 0.81402 0.75013 0.56739 0.91052 0.94381 0.76047 0.06049 0.17739 0.24657 1.17441 0.81415 0.75395 0.53752 0.91885 0.91937 0.76216 0.05609 0.04114 0.24887 1.17440 0.81415 0.75299 0.52927 0.93448 0.90392 0.76811 0.14380 -0.02874 0.25399 1.17447 0.81412 0.73101 0.78060 0.87855 0.80594 0.89432 0.12215 0.15556 0.22881 0.51447 0.28354 0.50505 0.21537 0.51231 0.24761 0.51304 0.24826 0.50817 0.21592 0.50897 0.27453 0.50765 0.26527 0.50787 0.26696 0.50365 0.20477 0.51565 0.25148 0.51542 0.24174 0.51567 0.26018 0.51580 0.25948 0.51107 0.23512 0.51113 0.21692 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 Cl O 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 -0.069750 -0.267157 -0.261660 -0.170822 0.089768 0.175452 0.276896 0.159123 0.121090 -0.331990 -0.200651 -0.168901 -0.818440 -0.353889 -0.362381 -0.405180 -0.226515 -0.246386 -0.585528 0.201998 0.279572 0.240082 0.238695 0.275909 0.216495 0.227080 0.225173 0.291580 0.232866 0.242840 0.224144 0.224725 0.253809 0.271952 0.00000 -4.73379169e-01 2.04779533e+00 -4.40651270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2032 5.2050 -1.1200 5.4584 -119.4337 -109.4640 -121.0256 16.9378 -5.2089 1.1587 -2.7926 7.1771 -4.3845 16.9378 -5.2089 1.1587 -285.3644 37.0871 -5.2895 -75.4650 76.2500 -40.4553 -25.6322 -1.0235 0.7389 -2.5508 -9335.5503 -1313.1148 -255.4704 397.4793 -153.1442 83.2031 10.4595 -26.7272 -6.5457 -1623.3003 -1535.4419 -287.2079 -19.5521 9.5193 25.9935 0 -1224.3188532 4.485E-9 7.633E-6 -2.0762287,5.3359963,-3.2597677,12.5928076,-3.8726617,0.8614371 C01 [X(C15H15Cl1N2O1)] -0.4733792 2.0477953 -0.4406513 @ -0.000008465 0.000014191 -0.000009381 0.000012452 -0.000004972 -0.000004835 -0.000007904 0.000006360 0.000012657 -0.000001371 -0.000018742 0.000000590 0.000011054 -0.000003405 -0.000023444 -0.000009717 0.000003340 0.000016393 -0.000000885 0.000004353 -0.000001866 0.000004203 -0.000008024 -0.000014286 -0.000010697 0.000023761 0.000015121 -0.000000497 0.000007822 0.000002177 0.000000072 0.000000371 0.000003912 0.000000080 0.000001931 -0.000002500 -0.000003139 0.000000903 -0.000001324 -0.000013531 0.000013171 0.000004379 0.000005092 0.000001731 -0.000002099 0.000003603 0.000001807 -0.000001363 -0.000003734 -0.000004582 -0.000004017 -0.000002229 0.000007129 -0.000000844 0.000023844 -0.000024429 0.000011161 -0.000007522 -0.000007016 -0.000004408 0.000006605 -0.000006950 0.000000810 0.000000405 0.000000917 -0.000002508 -0.000001620 0.000001380 -0.000002781 -0.000002235 -0.000007387 0.000000475 0.000004213 -0.000009314 -0.000001982 0.000005611 -0.000002703 0.000004849 -0.000005171 0.000002762 0.000004542 -0.000000752 -0.000000744 0.000003147 0.000000242 0.000000142 -0.000001390 -0.000001529 0.000000767 0.000000751 0.000000983 0.000002174 -0.000000564 0.000000530 -0.000000392 0.000000443 0.000001781 0.000001241 -0.000001528 0.000000225 0.000002405 -0.000000285 259.62629999999984 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000252286 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9572.inp" -scrdir="/scratch/" chk=000252286-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 000252286 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 16 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000042 0.000012 0.007296 0.002235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439130e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.7987847649 228 528 228 72 72 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 34 34 34 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 0 259.62629999999984 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695678 0.000000 7.415941 3.694721 0.000000 4.686308 2.342905 2.786291 0.000000 6.663138 2.422924 1.434161 2.442372 0.000000 7.700285 3.100963 2.317477 3.806107 1.404460 0.000000 8.752873 4.721832 1.399528 4.170495 2.299080 2.344678 0.000000 8.919801 4.457235 2.287940 4.651538 2.282228 1.447993 1.440721 0.000000 5.206729 1.272877 2.507951 1.425370 1.465715 2.610030 3.679961 3.729490 0.000000 3.280418 2.767299 4.267404 1.481771 3.803199 5.083059 5.651355 6.067193 2.488293 0.000000 7.023854 4.169502 1.398764 2.427009 2.474589 3.643698 2.534241 3.663598 2.897863 3.768901 0.000000 5.743428 3.635347 2.381990 1.408582 2.812868 4.194291 3.728130 4.618754 2.485114 2.499537 1.368135 0.000000 7.820591 3.167438 3.783567 4.676280 2.610328 1.505026 3.803688 2.633462 3.280871 5.701431 5.043654 5.379971 0.000000 2.837771 3.367420 5.032364 2.508733 4.550100 5.744775 6.366984 6.743310 3.286896 1.546503 4.548018 3.351851 6.263291 0.000000 9.947476 6.106144 2.550923 5.293775 3.687672 3.694881 1.412969 2.501910 5.009518 6.762380 3.207002 4.557803 5.088086 7.457370 0.000000 10.282175 5.728843 3.624221 6.073549 3.687709 2.628284 2.464942 1.422111 5.112940 7.484113 4.942652 5.994573 3.303855 8.128855 2.886767 0.000000 11.154689 7.051160 3.762187 6.548005 4.651626 4.255366 2.408857 2.832996 6.074438 8.028495 4.589540 5.922384 5.424547 8.701352 1.407560 2.469293 0.000000 11.304497 6.893179 4.176618 6.875702 4.652470 3.843831 2.798194 2.435965 6.117654 8.340189 5.298819 6.526275 4.692229 8.994861 2.472850 1.405709 1.429827 0.000000 1.897340 4.596506 6.507500 3.869580 6.030613 7.215411 7.863082 8.251977 4.700076 2.570510 5.912434 4.627995 7.634708 1.527158 8.925322 9.641307 10.195692 10.514147 0.000000 3.530164 3.770420 4.725423 2.108872 4.520629 5.861890 6.118568 6.712502 3.352128 1.106160 3.952339 2.603322 6.600425 2.196679 7.092401 8.130903 8.420817 8.874103 2.759957 0.000000 2.913302 2.406779 4.749039 2.103084 4.011675 5.132479 6.072667 6.275722 2.585249 1.101992 4.489146 3.337069 5.497172 2.173639 7.284009 7.658341 8.472607 8.635084 2.900172 1.794040 0.000000 7.894679 5.258067 2.141864 3.428816 3.445542 4.457643 2.814227 4.165560 3.986158 4.660168 1.088664 2.161454 5.922975 5.379145 2.976959 5.273173 4.377660 5.343614 6.665155 4.671019 5.450059 0.000000 5.673398 4.476377 3.386052 2.134574 3.902392 5.284675 4.663453 5.659356 3.441113 2.652465 2.148344 1.090622 6.456872 3.392355 5.312572 7.009786 6.711708 7.444059 4.408819 2.337970 3.617980 2.526346 0.000000 3.040302 2.884362 5.061319 2.808831 4.340720 5.351827 6.300444 6.460074 3.093747 2.174062 4.867956 3.854366 5.664508 1.104209 7.485416 7.789934 8.627881 8.760973 2.173369 3.095726 2.451408 5.787698 4.150804 0.000000 3.804766 3.989050 4.836661 2.691720 4.627613 5.862034 6.130200 6.673384 3.612468 2.183655 4.194055 3.094118 6.569040 1.110717 7.081804 8.037598 8.353507 8.772054 2.134403 2.600590 3.084883 4.882098 3.005511 1.784454 0.000000 8.504241 3.885863 4.378971 5.391415 3.323179 2.164949 4.232603 2.974407 4.028223 6.407445 5.661976 6.058478 1.107197 7.127527 5.410869 3.344923 5.583336 4.713924 8.460180 7.236067 6.102251 6.487732 7.128686 6.580670 7.492759 0.000000 8.413181 3.900961 4.385265 5.418970 3.335795 2.165070 4.227411 2.961805 4.048502 6.430467 5.673451 6.077931 1.107130 6.781623 5.401271 3.320081 5.566037 4.690250 8.157360 7.384290 6.287410 6.497269 7.151887 6.073576 7.008334 1.780000 0.000000 6.899359 2.381652 4.127352 4.306627 2.749537 2.154507 4.480735 3.518719 2.885159 5.097943 5.208419 5.259466 1.100461 5.608029 5.848278 4.361363 6.350848 5.729067 6.882343 6.057572 4.751525 6.194922 6.285377 4.941862 6.062574 1.791260 1.792453 0.000000 10.049927 6.594440 2.901570 5.399889 4.248203 4.543013 2.200196 3.501376 5.402228 6.809128 3.059120 4.415466 6.000804 7.496155 1.095207 3.981919 2.179341 3.466263 8.899775 6.988889 7.448645 2.469189 4.977490 7.669099 7.014604 6.369521 6.363247 6.665625 0.000000 10.622078 5.965492 4.478395 6.686254 4.245077 2.959154 3.465074 2.190459 5.566535 8.024570 5.849108 6.791660 3.106506 8.633650 3.982100 1.095358 3.464076 2.178572 10.124953 8.751797 8.078455 6.276717 7.843420 8.181510 8.635164 2.955454 2.923298 4.206772 5.077223 0.000000 12.099703 8.104538 4.693444 7.457054 5.690841 5.349681 3.407713 3.928319 7.087428 8.928400 5.340302 6.703230 6.510661 9.591352 2.167322 3.450941 1.095563 2.185740 11.066445 9.248029 9.426470 4.938037 7.394902 9.572116 9.173125 6.636106 6.618090 7.445551 2.503321 4.355359 0.000000 12.342052 7.865248 5.271299 7.957119 5.693408 4.775877 3.893413 3.432630 7.153628 9.415918 6.386178 7.621324 5.427903 10.054866 3.452107 2.170152 2.182848 1.095509 11.576993 9.962521 9.682324 6.387226 8.533165 9.782705 9.833476 5.330391 5.303014 6.506618 4.353894 2.509702 2.497465 0.000000 2.425247 5.291796 6.800754 4.160458 6.505545 7.782804 8.184653 8.725042 5.222660 2.839961 6.009200 4.672632 8.337267 2.202636 9.148208 10.136593 10.477523 10.919254 1.101886 2.578401 3.295123 6.641566 4.210204 3.110290 2.532753 9.120110 8.930396 7.639740 9.002762 10.700516 11.291150 12.001696 0.000000 2.424456 5.262462 7.170810 4.690910 6.689741 7.809851 8.478745 8.836760 5.419434 3.533010 6.610097 5.398401 8.173609 2.192451 9.521530 10.191157 10.762866 11.062952 1.100031 3.799684 3.877762 7.330199 5.185086 2.513875 2.499666 9.066558 8.574274 7.417179 9.500002 10.648527 11.623074 12.106964 1.806939 0.000000 C15H15ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:13,18,17,14,16,15,19,10,12,11,6,8,7,5,9,1,4,3,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClO1NNC3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s2s4s5;s4;s3;s4s11;s6;s10;s7;s8;s15;s16s17;s1s14;s10;s10;s11;s12;s14;s14;s13;s13;s13;s15;s16;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9865315 0.1455564 0.1296446 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= 11026 NPrTT= 55721 LenC2= 9525 LenP2D= 30796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1223.96859765869 -1223.73491027179 0.233687386901 -1224.19634861693 -0.461438345145 -1224.25430344696 -0.057954830029 -1224.30812658051 -0.053823133551 -1224.31775474003 -0.009628159518 -1224.31859160838 -0.000836868356 -1224.31870830194 -0.000116693559 -1224.31873502339 -0.000026721450 -1224.31884810979 -0.000113086393 -1224.31884647553 0.000001634255 -1224.31884874396 -0.000002268431 -1224.31884871971 0.000000024252 -1224.31884883488 -0.000000115165 -1224.31884884137 -0.000000006496 -1224.31884884163 -0.000000000261 -1224.31884884173 -0.000000000099 -1224.31884884169 0.000000000045 -1224.31884884 18 1.219250935592e+03 -5.764949648703e+03 1.874581079505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789235. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 8.69D+02 1.80D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.30D+02 2.63D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.80D-01 8.00D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 4.37D-04 2.02D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.05D-07 2.48D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.33D-11 2.66D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.98D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 500 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.168 -0.362 198.115 -15.563 -1.114 95.213 593.432 4.407 453.598 -45.681 -0.525 154.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2572.800S Wed Feb 7 23:28:16 2018 -100.68515 -18.73686 -14.07229 -14.05901 -10.01037 -9.96388 -9.95665 -9.95514 -9.94690 -9.94679 -9.94669 -9.92018 -9.91581 -9.91362 -9.91077 -9.91047 -9.90859 -9.90568 -9.88151 -9.16381 -6.98953 -6.97601 -6.97578 -0.95770 -0.92636 -0.87733 -0.78439 -0.77505 -0.74968 -0.72250 -0.69649 -0.68316 -0.66930 -0.64443 -0.62540 -0.60129 -0.56699 -0.55308 -0.54491 -0.52292 -0.50115 -0.48390 -0.47166 -0.43784 -0.43321 -0.42635 -0.42306 -0.41264 -0.40362 -0.39618 -0.39056 -0.38648 -0.37148 -0.36968 -0.35732 -0.35535 -0.35079 -0.34223 -0.33474 -0.33378 -0.31850 -0.31417 -0.31106 -0.30014 -0.29177 -0.25327 -0.25125 -0.24976 -0.22337 -0.21143 -0.20531 -0.17002 -0.07587 -0.04543 -0.02964 -0.02150 -0.00500 0.06211 0.07592 0.07932 0.08100 0.09066 0.09385 0.10397 0.10499 0.11053 0.11322 0.12435 0.12869 0.13740 0.14475 0.15183 0.15208 0.15781 0.16328 0.17389 0.18289 0.18793 0.19412 0.20141 0.20594 0.21905 0.22237 0.22665 0.22923 0.23639 0.23942 0.25257 0.25942 0.26131 0.26623 0.26776 0.27609 0.29156 0.29280 0.30392 0.30835 0.32067 0.32460 0.32710 0.33595 0.34086 0.34565 0.34891 0.35803 0.36113 0.36304 0.36795 0.37862 0.38544 0.39160 0.39587 0.39998 0.40409 0.40913 0.42352 0.42409 0.43315 0.43626 0.44297 0.46433 0.47948 0.48558 0.49753 0.50615 0.52058 0.53623 0.54024 0.55504 0.57266 0.57859 0.59551 0.61154 0.61745 0.62702 0.63739 0.64148 0.66032 0.70370 0.70780 0.70947 0.73401 0.74197 0.77829 0.78449 0.80062 0.80967 0.82417 0.83844 0.87046 0.88407 0.89733 0.91734 0.92987 0.93509 0.94242 0.95521 0.95980 0.97322 0.98662 1.01824 1.03186 1.04727 1.08125 1.08913 1.09199 1.09764 1.11323 1.12945 1.15785 1.16989 1.18496 1.18880 1.21939 1.23844 1.25365 1.26239 1.30100 1.30729 1.35198 1.40341 1.45936 1.48463 1.54373 1.72587 5.90378 5.91641 5.93462 8.65754 22.28038 22.37291 22.46443 22.47171 22.55092 22.56696 22.57688 22.62565 22.63317 22.65240 22.66785 22.68216 22.69148 22.76214 22.81726 31.48297 31.52297 41.57573 217.52958 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 Cl O 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 -0.069756 -0.267155 -0.261659 -0.170787 0.089741 0.175465 0.276922 0.159066 0.121090 -0.332013 -0.200652 -0.168917 -0.818424 -0.353896 -0.362385 -0.405146 -0.226514 -0.246381 -0.585522 0.202002 0.279579 0.240085 0.238694 0.275912 0.216498 0.227076 0.225171 0.291577 0.232860 0.242839 0.224142 0.224725 0.253808 0.271953 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 Cl O N N C C C C C C C C C C C C C C C -0.069756 -0.267155 -0.261659 -0.170787 0.089741 0.175465 0.276922 0.159066 0.121090 0.149569 0.039433 0.069777 -0.074600 0.138514 -0.129526 -0.162307 -0.002371 -0.021656 -0.059761 0.00000 -5.06766616e-01 -2.03967953e+00 4.41189529e-01 3.15167554e+02 -3.61522853e-01 1.98114522e+02 -1.55630871e+01 -1.11444611e+00 9.52128669e+01 -5.5625 -2.0422 -0.0003 0.0015 0.0022 6.5061 23.9856 32.1844 41.4048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9212 32.1715 41.2379 87.1922 96.8795 112.7655 119.2889 152.5928 167.7884 186.9442 218.7227 240.4225 282.4633 315.7736 326.4573 346.7323 358.9923 390.1177 437.5615 481.7736 534.1157 539.7911 562.6833 576.9791 584.6094 603.4563 617.6379 621.1772 662.5825 700.2852 736.0454 743.5493 754.8652 759.6815 772.3899 794.6147 848.3423 853.5391 854.0280 923.9112 938.4572 946.9532 976.5609 981.2913 1010.3589 1027.2497 1037.6759 1045.0640 1073.4786 1088.2127 1106.2519 1130.1144 1162.3774 1168.2443 1191.2183 1198.5203 1242.4024 1255.6194 1264.6810 1295.5615 1318.6002 1324.3766 1341.9489 1366.4913 1370.9909 1378.7684 1397.5696 1411.4964 1431.1096 1448.5927 1454.7538 1458.4633 1464.3635 1467.4372 1480.0109 1485.9104 1559.3078 1575.5409 1589.3227 1619.1042 1660.8398 2971.0762 2973.1006 3011.7461 3039.7100 3046.0045 3064.9857 3098.8724 3111.4635 3127.9710 3130.4449 3136.8147 3149.9719 3165.5489 3189.0124 3223.1097 7.2800 8.0202 3.4455 4.3066 6.1561 3.8357 1.2463 3.0334 4.1066 4.1029 2.3924 2.6356 5.7769 4.1440 3.4752 4.7388 4.4032 4.9278 3.0946 4.8376 4.6292 5.0393 4.9769 5.5650 4.2798 4.5949 4.7841 4.5068 5.6718 1.3962 3.4776 3.3594 1.9250 3.1853 2.2725 2.4080 1.2949 1.5373 1.4412 5.1234 1.3737 3.0653 1.3085 2.3426 2.1404 1.8256 3.6802 1.4634 2.0284 2.3308 1.9584 1.5896 1.3500 1.2109 2.6315 1.3231 2.1012 1.8500 2.1193 1.1886 1.3710 1.9491 1.6113 1.8873 1.7922 2.7923 1.3915 2.6128 3.5686 1.1569 1.1046 1.7929 1.2239 1.6986 2.5718 1.0543 7.6311 6.5669 7.8575 7.3915 7.0110 1.0391 1.0657 1.0645 1.0971 1.0610 1.0897 1.1013 1.0969 1.0849 1.1102 1.0890 1.0956 1.1002 1.0890 1.1001 0.0025 0.0049 0.0035 0.0193 0.0340 0.0287 0.0104 0.0416 0.0681 0.0845 0.0674 0.0898 0.2716 0.2435 0.2182 0.3357 0.3343 0.4419 0.3491 0.6616 0.7781 0.8651 0.9284 1.0915 0.8618 0.9859 1.0753 1.0246 1.4671 0.4034 1.1100 1.0943 0.6463 1.0831 0.7988 0.8958 0.5491 0.6599 0.6193 2.5767 0.7128 1.6195 0.7352 1.3291 1.2874 1.1350 2.3348 0.9417 1.3772 1.6262 1.4121 1.1961 1.0746 0.9737 2.2001 1.1198 1.9109 1.7184 1.9971 1.1754 1.4045 2.0143 1.7096 2.0764 1.9847 3.1275 1.6013 3.0670 4.3062 1.4303 1.3773 2.2469 1.5462 2.1551 3.3191 1.3714 10.9320 9.6043 11.6940 11.4165 11.3942 5.4044 5.5501 5.6891 5.9727 5.8001 6.0313 6.2312 6.2567 6.2542 6.4101 6.3131 6.4047 6.4959 6.5251 6.7331 0.3662 0.1606 2.2060 2.4170 4.9133 0.7283 0.0774 1.4256 1.3953 1.3949 1.1197 1.6014 0.1077 4.5349 6.4761 6.1792 2.8785 11.9244 11.7137 3.1444 1.0217 1.6890 1.8146 1.5237 0.7481 23.3785 2.2784 2.7557 1.9248 50.0616 17.4718 45.4469 51.2806 11.7316 6.9415 12.2490 0.1450 3.8893 3.0746 16.0007 2.0151 31.8761 0.0093 16.8787 8.4533 2.5691 9.0542 2.0397 22.4443 1.2433 1.2934 4.0277 16.5678 2.2800 27.9105 1.9361 3.4307 87.9926 67.5911 22.2517 5.4914 42.9815 31.1929 25.5391 37.2916 17.9582 42.8519 7.0407 54.9930 6.6606 8.1962 29.1288 7.8095 136.3286 18.5315 15.6599 68.9732 3.5130 233.8264 14.2700 42.0651 41.8059 14.5519 41.3560 21.9096 24.4995 11.3523 3.0268 0.6702 0.0107 16.1137 3.4695 27.6111 34.3955 3.3323 4.9485 17 8 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 -0.02 0.06 0.26 -0.01 0.03 -0.21 0.01 0.01 -0.05 0.00 0.02 -0.15 0.00 0.01 -0.12 0.00 0.01 -0.08 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.02 -0.17 0.00 0.01 -0.11 0.01 0.01 -0.06 0.01 0.02 -0.11 -0.01 0.01 -0.13 -0.05 -0.15 -0.08 0.03 0.00 0.13 0.02 0.00 0.09 0.04 -0.01 0.21 0.03 -0.01 0.19 -0.05 -0.12 -0.03 0.01 0.07 -0.19 0.03 0.07 0.01 0.02 0.01 -0.04 0.01 0.02 -0.13 -0.09 -0.22 0.04 -0.07 -0.24 -0.20 -0.04 -0.02 -0.13 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