Gaussian 09 GINC-KIMIK2019 CBGUSER 000277788 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1528999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18606.inp" -scrdir="/scratch/" chk=000277788.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 000277788 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 12 17 13 18 12 13 14 36 15 19 9 10 12 13 11 22 23 15 24 25 14 26 27 19 28 16 29 30 31 20 32 33 21 34 35 37 38 39 40 41 42 1.3714 1.471 1.3687 1.4702 1.2064 1.204 1.4249 0.9845 1.2083 1.1534 1.5508 1.5385 1.539 1.5431 1.5301 1.1085 1.1142 1.5277 1.1161 1.1083 1.5349 1.11 1.1181 1.4782 1.1226 1.4991 1.1017 1.0956 1.1009 1.5114 1.1047 1.1042 1.5118 1.1052 1.1053 1.1014 1.1004 1.096 1.0993 1.0998 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 13 14 9 9 9 10 10 12 8 8 8 11 11 22 8 8 8 15 15 24 9 9 9 14 14 26 1 1 3 2 2 4 5 5 5 11 11 19 6 6 10 15 15 15 29 29 30 1 1 1 20 20 32 2 2 2 21 21 34 17 17 17 37 37 38 18 18 18 40 40 41 1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 17 18 36 10 12 13 12 13 13 11 22 23 22 23 23 15 24 25 24 25 25 14 26 27 26 27 27 3 8 8 4 8 8 11 19 28 19 28 28 10 16 16 29 30 31 30 31 31 20 32 33 32 33 33 21 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 117.5611 117.6515 111.6578 109.0657 109.1545 107.8997 111.6486 109.9261 109.0664 113.5332 109.3879 107.7394 109.8007 109.813 106.2959 114.5992 108.9703 109.2199 106.9806 110.4803 106.2293 111.6646 111.1334 110.2947 110.7061 108.8409 103.9074 121.7964 110.3161 127.8216 123.7371 108.0503 128.1232 110.9749 109.5412 102.0735 110.9729 112.6253 110.3063 122.2727 122.6457 115.0425 110.131 113.018 111.1182 107.7383 107.0195 107.5679 108.7436 108.6261 100.7574 113.1367 113.6209 111.1079 109.6211 108.3452 100.4061 113.133 113.5121 110.9625 111.5627 111.6025 111.7817 106.2963 107.4844 107.8369 111.4637 111.8579 111.3469 107.4153 107.2809 107.2275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 19 19 14 14 2 2 -1 -2 180.0588 estimate D2E/DX2|estimate D2E/DX2 180.2598 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 17 17 12 12 12 18 18 13 13 13 36 36 36 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 6 6 6 10 10 10 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 17 17 17 13 13 18 18 18 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 8 20 32 33 4 8 21 34 35 11 19 28 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 1 3 1 3 1 3 2 4 2 4 2 4 14 26 27 14 26 27 14 26 27 6 16 6 16 6 16 5 19 28 5 19 28 5 19 28 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 11.9139 -170.8226 80.3334 -43.1871 -159.9862 -4.5435 178.6485 81.3999 -42.4922 -158.8586 -55.281 67.5948 -175.5011 -179.9673 -56.946 58.198 -57.7421 65.2792 -179.5769 60.6555 -176.3232 -61.1793 -176.0395 -56.2365 59.41 63.2512 -176.9458 -61.2993 -57.9282 61.8748 177.5213 -135.7957 41.2597 -15.1382 161.9172 106.5392 -76.4053 64.8293 -111.7963 -54.0007 129.3737 -176.7167 6.6577 -166.5164 -42.3619 72.3265 70.6894 -165.1562 -50.4677 -45.8432 78.3112 -167.0003 46.0596 -136.1594 -74.8458 102.9352 169.9409 -12.2781 -161.8044 76.1504 -48.0721 73.8015 -48.2437 -172.4662 -39.8066 -161.8518 73.9257 -112.2021 127.2475 6.2069 70.0261 -50.5243 -171.5648 -70.389 48.3614 169.2261 50.3929 169.1433 -69.992 178.2941 -62.9555 57.9092 -68.0022 52.2781 172.2377 53.0394 173.3197 -66.7206 -179.3619 -59.0816 60.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12685 LenP2D= 40113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.42D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00154 0.00190 0.00278 0.00320 0.00394 0.00467 0.00594 0.00672 0.00676 0.00853 0.01331 0.01817 0.02065 0.02397 0.02742 0.03513 0.03601 0.03878 0.04335 0.04567 0.04758 0.04841 0.05104 0.05157 0.05180 0.05373 0.05529 0.05555 0.05650 0.05672 0.05731 0.05799 0.05831 0.05867 0.06241 0.06895 0.07027 0.07448 0.07696 0.07990 0.08289 0.08843 0.09636 0.11557 0.11672 0.12065 0.12477 0.12624 0.13420 0.13701 0.13879 0.14990 0.15560 0.15679 0.15931 0.15988 0.16007 0.16038 0.16116 0.16204 0.16352 0.16911 0.18554 0.20079 0.21048 0.21851 0.22403 0.23176 0.23752 0.24157 0.24237 0.24670 0.25336 0.25504 0.26118 0.26226 0.26687 0.28252 0.28820 0.29056 0.29451 0.29642 0.30571 0.31246 0.31374 0.31518 0.31808 0.32068 0.32207 0.32576 0.32778 0.32826 0.32994 0.33084 0.33121 0.33174 0.33219 0.33451 0.33514 0.33564 0.33650 0.33700 0.33754 0.34006 0.34123 0.34156 0.35008 0.35145 0.35866 0.36504 0.37258 0.41675 0.49225 0.50351 0.50476 0.87150 0.98899 1.01472 1.29573 RFO step: Lambda=-6.73913022D-09. 1 2 0.00036437 0.00000007 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.62201 2.83769 2.62444 2.82957 2.36452 2.36111 2.77992 1.87540 2.37801 2.25581 2.96367 2.94658 2.92276 2.93174 2.92118 2.09330 2.08919 2.90336 2.09545 2.08798 2.92529 2.09310 2.08247 2.81504 2.08745 2.86936 2.09178 2.09078 2.08005 2.89115 2.08650 2.08193 2.89286 2.08525 2.08132 2.08289 2.08388 2.08983 2.08431 2.08671 2.08979 2.03655 2.03015 1.90095 1.89864 1.92080 1.89959 1.93808 1.92921 1.87724 2.01256 1.88450 1.86928 1.90734 1.90577 1.87998 2.01426 1.87770 1.91714 1.85217 1.92253 1.87341 1.96048 1.91908 1.92415 1.89648 1.87339 1.88830 2.15035 1.94263 2.19005 2.17505 1.91125 2.19310 1.95877 1.92838 1.80763 1.95355 1.91745 1.89147 2.11797 2.13267 2.03153 1.89847 1.93847 1.93043 1.86858 1.90873 1.91785 1.91972 1.88992 1.80558 1.95306 1.96197 1.92679 1.93666 1.88340 1.80400 1.95292 1.95735 1.92270 1.93513 1.93403 1.91138 1.89298 1.89301 1.89639 1.93266 1.93577 1.91180 1.91015 1.88660 1.88559 3.13298 3.16288 0.16525 -2.99402 1.44785 -0.69131 -2.73610 -0.14338 3.08720 1.50888 -0.63650 -2.67303 -1.00016 1.19356 -3.06730 2.94469 -1.20027 0.82002 -1.21157 0.92666 2.94695 0.84157 2.97980 -1.28310 -2.92787 -0.86436 1.16955 1.23893 -2.98075 -0.94684 -0.84313 1.22038 -3.02889 -2.70980 0.41363 -0.60647 2.51696 1.50644 -1.65331 1.08837 -1.96308 -0.99579 2.23594 -3.11426 0.11747 -3.13500 -1.02076 1.05974 1.02220 3.13644 -1.06624 -1.03011 1.08414 -3.11855 0.67150 -2.51742 -1.40618 1.68809 2.85448 -0.33444 -3.04830 1.05496 -1.04722 1.10772 -1.07220 3.10881 -0.93053 -3.11046 1.07055 -1.97251 2.25848 0.12409 1.21684 -0.83536 -2.96974 -1.12577 0.97729 3.06911 0.97566 3.07873 -1.11265 -3.12762 -1.02455 1.06727 -1.15378 0.97052 3.05030 0.95092 3.07521 -1.12819 3.12172 -1.03717 1.04261 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00003 0.00007 0.00011 0.00006 0.00010 -0.00008 -0.00011 -0.00012 -0.00007 -0.00009 -0.00010 -0.00010 -0.00013 -0.00013 -0.00013 -0.00019 -0.00013 -0.00019 -0.00014 -0.00020 0.00005 0.00006 0.00005 0.00006 0.00004 0.00005 0.00034 0.00034 0.00032 0.00037 0.00037 0.00035 0.00034 0.00034 0.00033 0.00025 0.00030 0.00031 0.00036 0.00026 0.00031 -0.00010 -0.00010 -0.00008 -0.00013 -0.00013 -0.00011 -0.00010 -0.00010 -0.00008 -0.00059 -0.00057 -0.00050 -0.00063 -0.00062 -0.00055 0.00028 0.00029 0.00032 0.00030 0.00031 0.00033 0.00030 0.00030 0.00033 0.00012 0.00016 0.00014 0.00014 0.00018 0.00016 0.00017 0.00020 0.00019 2.62203 2.83770 2.62439 2.82960 2.36452 2.36112 2.77991 1.87540 2.37802 2.25581 2.96364 2.94661 2.92274 2.93174 2.92116 2.09330 2.08918 2.90339 2.09544 2.08799 2.92528 2.09310 2.08248 2.81504 2.08745 2.86936 2.09178 2.09079 2.08005 2.89115 2.08650 2.08192 2.89287 2.08525 2.08132 2.08289 2.08388 2.08983 2.08431 2.08671 2.08980 2.03657 2.03015 1.90094 1.89865 1.92078 1.89958 1.93807 1.92919 1.87727 2.01253 1.88451 1.86929 1.90731 1.90578 1.88001 2.01426 1.87764 1.91713 1.85218 1.92257 1.87344 1.96050 1.91910 1.92413 1.89645 1.87340 1.88828 2.15038 1.94261 2.19004 2.17505 1.91125 2.19310 1.95874 1.92840 1.80765 1.95356 1.91746 1.89144 2.11796 2.13267 2.03155 1.89852 1.93842 1.93042 1.86857 1.90878 1.91782 1.91972 1.88993 1.80557 1.95306 1.96196 1.92679 1.93669 1.88338 1.80395 1.95295 1.95733 1.92271 1.93511 1.93406 1.91137 1.89298 1.89300 1.89640 1.93269 1.93577 1.91176 1.91017 1.88659 1.88559 3.13289 3.16290 0.16517 -2.99416 1.44787 -0.69130 -2.73609 -0.14325 3.08735 1.50905 -0.63638 -2.67289 -1.00011 1.19361 -3.06727 2.94477 -1.20023 0.82009 -1.21149 0.92669 2.94702 0.84168 2.97986 -1.28300 -2.92795 -0.86447 1.16943 1.23886 -2.98084 -0.94694 -0.84322 1.22026 -3.02903 -2.70994 0.41344 -0.60660 2.51677 1.50631 -1.65350 1.08842 -1.96303 -0.99574 2.23600 -3.11422 0.11752 -3.13466 -1.02042 1.06006 1.02257 3.13681 -1.06589 -1.02977 1.08448 -3.11822 0.67174 -2.51712 -1.40587 1.68845 2.85474 -0.33413 -3.04840 1.05485 -1.04730 1.10760 -1.07233 3.10870 -0.93064 -3.11056 1.07047 -1.97309 2.25790 0.12359 1.21621 -0.83598 -2.97030 -1.12549 0.97759 3.06942 0.97596 3.07904 -1.11231 -3.12732 -1.02424 1.06759 -1.15366 0.97067 3.05044 0.95106 3.07539 -1.12803 3.12189 -1.03697 1.04280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001588 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.486756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 12 17 13 18 12 13 14 36 15 19 9 10 12 13 11 22 23 15 24 25 14 26 27 19 28 16 29 30 31 20 32 33 21 34 35 37 38 39 40 41 42 1.3875 1.5016 1.3888 1.4973 1.2512 1.2494 1.4711 0.9924 1.2584 1.1937 1.5683 1.5593 1.5467 1.5514 1.5458 1.1077 1.1056 1.5364 1.1089 1.1049 1.548 1.1076 1.102 1.4897 1.1046 1.5184 1.1069 1.1064 1.1007 1.5299 1.1041 1.1017 1.5308 1.1035 1.1014 1.1022 1.1027 1.1059 1.103 1.1042 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 13 14 9 9 9 10 10 12 8 8 8 11 11 22 8 8 8 15 15 24 9 9 9 14 14 26 1 1 3 2 2 4 5 5 5 11 11 19 6 6 10 15 15 15 29 29 30 1 1 1 20 20 32 2 2 2 21 21 34 17 17 17 37 37 38 18 18 18 40 40 41 1 2 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 17 18 36 10 12 13 12 13 13 11 22 23 22 23 23 15 24 25 24 25 25 14 26 27 26 27 27 3 8 8 4 8 8 11 19 28 19 28 28 10 16 16 29 30 31 30 31 31 20 32 33 32 33 33 21 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 116.6859 116.3188 108.9166 108.784 110.0535 108.8386 111.0435 110.5355 107.5578 115.311 107.974 107.1019 109.2827 109.1925 107.7148 115.4087 107.5841 109.8441 106.1215 110.153 107.3388 112.3273 109.955 110.2456 108.66 107.3373 108.1913 123.2062 111.3043 125.4809 124.621 109.5067 125.6556 112.2295 110.4881 103.5695 111.9302 109.8619 108.3731 121.3509 122.1929 116.3982 108.7744 111.0659 110.6055 107.0619 109.3621 109.8846 109.9918 108.2842 103.452 111.902 112.4127 110.3971 110.9623 107.9108 103.3614 111.8941 112.148 110.1624 110.8749 110.812 109.514 108.4597 108.4612 108.6553 110.7335 110.9114 109.5381 109.4437 108.0943 108.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 14 2 -1 179.5063 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 17 17 12 12 12 18 18 13 13 13 36 36 36 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 8 8 8 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 6 6 6 10 10 10 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 12 17 17 17 13 13 18 18 18 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 8 20 32 33 4 8 21 34 35 11 19 28 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 1 3 1 3 1 3 2 4 2 4 2 4 14 26 27 14 26 27 14 26 27 6 16 6 16 6 16 5 19 28 5 19 28 5 19 28 29 30 31 29 30 31 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 9.4679 -171.5446 82.9556 -39.609 -156.7669 -8.2153 176.8837 86.4524 -36.4685 -153.1533 -57.3051 68.3861 -175.7436 168.7182 -68.7704 46.9834 -69.4176 53.0938 168.8477 48.2185 170.7299 -73.5162 -167.7546 -49.5242 67.0103 70.9853 -170.7843 -54.2499 -48.3077 69.9227 -173.5428 -155.2602 23.6995 -34.7483 144.2114 86.3129 -94.7275 62.3593 -112.4764 -57.0547 128.1096 -178.434 6.7303 -179.6225 -58.4853 60.7186 58.5677 179.7048 -61.0913 -59.0207 62.1165 -178.6796 38.4739 -144.2375 -80.568 96.7206 163.5494 -19.162 -174.6548 60.4445 -60.0012 63.4679 -61.4327 178.1215 -53.3156 -178.2162 61.338 -113.0164 129.4012 7.11 69.7198 -47.8626 -170.1538 -64.5021 55.9949 175.847 55.901 176.398 -63.7499 -179.1992 -58.7022 61.1499 -66.1065 55.6065 174.7691 54.4838 176.1967 -64.6407 178.8616 -59.4255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.436625 0.000000 2.253790 4.436653 0.000000 3.652928 2.270090 3.204278 0.000000 6.577738 5.641284 4.722244 5.585033 0.000000 3.143781 3.135327 4.601884 3.245158 7.891023 0.000000 7.373351 4.280856 6.219768 5.367354 3.384070 7.291073 0.000000 2.390564 2.358654 2.469927 2.474753 5.012853 2.988629 5.078505 0.000000 3.587754 2.865308 2.953949 3.427395 3.768080 4.432952 3.956349 1.550831 0.000000 2.611246 2.789338 3.693893 3.553455 6.269779 2.401064 5.924948 1.538490 2.516103 0.000000 4.325541 3.551641 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0.03522 1.17417 0.81423 0.72844 0.71775 0.91642 0.92754 0.91037 0.21295 0.23284 0.19727 1.17443 0.81416 0.75305 0.59666 0.86737 0.81336 0.90417 0.11590 0.10736 0.11046 1.17443 0.81417 0.75358 0.59501 0.95776 0.72012 0.90657 0.11636 0.08232 0.13470 1.17463 0.81370 0.78727 0.32846 0.80393 0.94603 0.79060 0.19944 0.11573 0.22835 1.17418 0.81438 0.72727 0.67592 0.92215 0.92498 0.89142 0.19822 0.19665 0.15603 1.17418 0.81436 0.72595 0.68315 0.89305 0.93354 0.91370 0.14390 0.22304 0.18965 0.51299 0.26019 0.50706 0.23226 0.49992 0.24362 0.51072 0.26015 0.51106 0.25191 0.49871 0.20677 0.50381 0.23733 0.50407 0.23882 0.50991 0.24847 0.50725 0.24162 0.51020 0.25085 0.51610 0.27565 0.51018 0.25360 0.51523 0.26629 0.48739 0.16347 0.50813 0.23306 0.50761 0.24642 0.51042 0.26729 0.51024 0.24491 0.50824 0.23057 0.51010 0.26787 2.9645 2.3827 -2.8516 4.7536 -139.8328 -122.1705 -115.4904 5.4490 -5.7259 -4.4912 -14.0016 3.6608 10.3408 5.4490 -5.7259 -4.4912 152.4365 -13.0173 51.2691 56.2582 69.8993 24.4537 -2.5306 5.2062 25.3703 9.7877 -5389.2046 -2322.4366 -1138.1773 -407.7109 313.6891 -364.3514 -32.1584 246.9272 37.0426 -1346.6377 -868.9461 -608.4760 -16.4347 130.3403 -153.4019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349216 0.000000 2.322152 4.554435 0.000000 3.298126 2.337002 3.370935 0.000000 6.900299 5.525213 4.962805 5.627901 0.000000 3.123986 2.989989 4.805929 3.169378 7.887011 0.000000 7.535742 4.793223 6.438904 6.265023 3.475998 7.377736 0.000000 2.424191 2.403024 2.490852 2.495557 5.135216 2.991497 5.182230 0.000000 3.741821 2.910708 2.891292 3.485472 3.875839 4.419894 3.820729 1.568305 0.000000 2.740983 2.886381 3.685982 3.603162 6.398303 2.440459 5.737575 1.559265 2.542781 0.000000 4.557321 3.396354 3.034819 3.511410 2.506661 5.423510 3.560027 2.630988 1.545823 3.954489 0.000000 1.387508 3.729133 1.251249 2.788160 5.514901 3.591244 6.335533 1.546658 2.552493 2.560351 3.201752 0.000000 3.155504 1.388796 3.314684 1.249444 5.317569 2.697373 5.386879 1.551408 2.537272 2.556427 2.971223 2.499344 0.000000 5.954118 4.568965 4.267886 5.011878 1.471068 6.807981 2.683204 3.998164 2.569824 5.100471 1.547997 4.589346 4.424611 0.000000 2.753907 3.336549 4.473198 3.746469 7.698778 1.258388 7.068440 2.616797 3.946541 1.536394 5.203639 3.224681 2.997847 6.484921 0.000000 3.443566 4.812742 5.424670 5.187924 8.960189 2.434143 8.206657 3.903802 5.114945 2.596239 6.486254 4.233425 4.498970 7.682505 1.518400 0.000000 1.501640 5.699387 2.769830 4.217302 7.698365 4.328991 8.793662 3.819110 4.993774 4.225941 5.571436 2.459986 4.409371 6.930656 4.089598 4.495338 0.000000 5.450515 1.497346 5.711666 2.785400 6.273556 3.642960 5.541819 3.803672 4.314618 4.264627 4.479047 4.950267 2.452501 5.562179 4.363274 5.798299 6.672150 0.000000 6.745626 4.507090 5.415869 5.590760 2.432516 7.005766 1.193723 4.498869 3.041316 5.295492 2.517503 5.464968 4.804597 1.489654 6.682284 7.862545 7.905898 5.397011 0.000000 2.483246 5.862796 3.356629 3.920778 7.957334 4.625235 9.320651 4.444335 5.672451 5.098176 5.953224 3.190267 4.530912 7.394842 4.792950 5.405921 1.529931 6.541808 8.414509 0.000000 6.350490 2.495110 6.089683 3.306081 5.592979 5.050412 5.181528 4.566187 4.693483 5.362147 4.353140 5.607276 3.233032 5.204089 5.705581 7.187555 7.469486 1.530833 5.029226 7.211445 0.000000 3.833432 3.948608 2.859337 4.371548 4.134606 5.013474 4.203840 2.181472 1.107726 2.825201 2.178889 2.708958 3.483282 2.798331 4.306891 5.224073 4.964729 5.389939 3.386858 5.874371 5.799269 0.000000 4.511766 2.674372 3.974444 3.973712 4.189157 4.506348 3.148029 2.168310 1.105551 2.627903 2.176108 3.480590 2.850440 2.799678 4.032765 5.181256 5.876647 4.044970 2.682453 6.558029 4.468529 1.787335 0.000000 3.828315 2.626832 4.531021 4.047498 6.372559 2.856486 5.121341 2.169236 2.653443 1.108866 4.065972 3.494868 2.849532 5.015720 2.129839 3.109822 5.322342 3.967131 4.893673 6.123020 5.065079 3.058639 2.260619 0.000000 2.857901 3.927100 3.734557 4.492441 6.657056 3.314063 6.052583 2.195865 2.833670 1.104912 4.325303 2.758529 3.512088 5.308419 2.179694 2.641934 4.199811 5.345087 5.570890 5.339761 6.376052 2.667484 3.012711 1.783447 0.000000 4.875607 2.841149 3.609134 3.003414 2.779413 5.248531 3.626788 2.877742 2.187479 4.220896 1.107620 3.617703 2.605577 2.172623 5.275866 6.686510 5.918714 3.644527 2.769346 6.066698 3.311073 3.097859 2.527637 4.231657 4.829026 0.000000 4.269524 4.072082 2.335398 3.529006 2.677398 5.703666 4.560332 2.897063 2.186993 4.354138 1.101998 2.895503 3.298730 2.151138 5.499694 6.730417 5.028804 5.105931 3.440953 5.337103 4.969543 2.524823 3.092646 4.711576 4.626812 1.789787 0.000000 6.025437 5.305691 4.251857 5.670998 2.036364 7.225549 3.216183 4.293050 2.818049 5.269356 2.185965 4.690019 5.039487 1.104632 6.731176 7.778244 6.919087 6.443343 2.115804 7.556259 6.225084 2.592611 3.155242 5.265692 5.245520 3.089944 2.491517 0.000000 3.012298 5.412810 5.058230 5.432423 9.021951 3.095587 8.598362 4.036145 5.238716 2.921387 6.578470 3.978867 4.848798 7.777138 2.147719 1.106924 3.823438 6.495514 8.130694 4.919044 7.799437 5.170449 5.497808 3.682672 2.652454 6.910252 6.663432 7.752865 0.000000 4.246700 5.135968 5.987567 5.896937 9.124897 3.207157 8.013179 4.300366 5.252223 2.794464 6.728052 4.833713 5.034231 7.762788 2.176540 1.106392 5.368354 6.186321 7.785037 6.391198 7.563655 5.263380 5.143363 3.002008 2.632570 6.994092 7.091033 7.795317 1.779900 0.000000 4.100095 5.319531 6.235803 5.609428 9.844903 2.579716 9.064425 4.738093 6.044962 3.528688 7.349415 5.030974 5.065407 8.606147 2.166449 1.100715 4.984210 6.077684 8.760695 5.693766 7.539722 6.247454 6.084350 3.955929 3.720060 7.437495 7.583673 8.771560 1.801318 1.806684 0.000000 2.124700 6.207761 2.442554 4.755572 7.363651 5.207056 8.732780 4.103343 4.988632 4.654884 5.448127 2.596162 4.896983 6.666318 4.826250 5.221622 1.104128 7.278937 7.765009 2.195456 7.939379 4.773066 5.967107 5.734859 4.454784 5.955420 4.770271 6.513786 4.468772 5.968526 5.839784 0.000000 2.058737 6.312548 3.751559 5.024631 8.673550 4.464020 9.534814 4.474276 5.716790 4.522211 6.475450 3.285672 5.121024 7.815461 4.133302 4.163410 1.101709 7.283604 8.708124 2.199946 8.227046 5.617517 6.508276 5.621640 4.376192 6.840075 6.012712 7.754845 3.341188 5.050876 4.535921 1.811290 0.000000 5.207268 2.115646 5.735612 2.499889 6.954829 3.280826 6.559296 4.033811 4.862922 4.479332 5.049668 4.930935 2.562097 6.294142 4.249028 5.642478 6.291696 1.103469 6.311605 5.978910 2.195654 5.900210 4.775876 4.398619 5.576740 4.243654 5.491059 7.136294 6.306031 6.197341 5.771155 7.010545 6.857758 0.000000 6.118008 2.053612 6.558535 3.787479 6.960934 3.885314 5.676457 4.415105 4.862019 4.539848 5.209556 5.701996 3.268608 6.154639 4.554564 5.859907 7.418847 1.101389 5.748962 7.393092 2.197222 5.890554 4.369612 4.018721 5.603547 4.444072 5.954188 7.009441 6.694023 6.104378 6.069104 8.063421 7.928020 1.807905 0.000000 7.059758 5.238596 5.240449 5.320139 0.992420 7.775777 3.581621 5.235501 4.132010 6.550535 2.671764 5.703091 5.122756 2.023740 7.742367 9.094571 7.881949 5.771301 2.686819 7.978687 4.906873 4.618972 4.373772 6.483967 6.962170 2.528045 2.917635 2.873270 9.237350 9.315332 9.907505 7.656392 8.882535 6.446687 6.484581 0.000000 2.781223 5.517125 2.898489 3.388666 7.122780 4.868788 8.746298 4.214646 5.273528 5.176233 5.288121 2.991475 4.152010 6.706699 5.104848 5.960350 2.181133 6.142441 7.793789 1.102219 6.602308 5.563474 6.205376 6.128083 5.510621 5.337462 4.592318 6.939185 5.577219 6.892855 6.336124 2.525320 3.111910 5.642277 7.089607 7.091787 0.000000 2.712325 5.591425 4.035652 3.707185 8.430435 4.036727 9.507129 4.541292 5.931695 5.030856 6.301622 3.576395 4.369517 7.811708 4.434090 5.051652 2.180737 6.102373 8.694235 1.102744 6.897119 6.273743 6.691375 5.993278 5.428166 6.265018 5.834784 8.081736 4.722185 6.107282 5.155629 3.108935 2.548153 5.406097 6.892491 8.358130 1.789037 0.000000 3.439956 6.963023 4.159796 4.964101 8.764766 5.634980 10.327146 5.507052 6.676723 6.129798 6.896043 4.172270 5.627262 8.287081 5.785188 6.241949 2.166569 7.602402 9.381132 1.105890 8.227707 6.797575 7.599723 7.178035 6.281189 7.044718 6.187078 8.388486 5.648353 7.235941 6.463797 2.555984 2.545371 6.995779 8.463308 8.810011 1.791608 1.794218 0.000000 6.006974 2.808478 5.504689 2.812475 5.110077 5.208699 5.411848 4.408933 4.552368 5.468152 3.955573 5.196411 3.063205 4.900793 5.858445 7.372514 6.978077 2.180711 5.028719 6.598121 1.102971 5.631334 4.580492 5.371828 6.434200 2.874398 4.366310 5.918019 7.849110 7.852455 7.765252 7.379813 7.825945 2.515383 3.109386 4.388048 5.874519 6.376348 7.563885 0.000000 6.770559 2.728449 6.297327 3.968138 5.036423 5.597516 4.228716 4.707472 4.481748 5.477225 4.077659 5.880450 3.633347 4.636155 6.060325 7.519415 7.969033 2.183917 4.220805 7.869499 1.104240 5.551313 4.088393 5.027499 6.411781 3.081332 4.860462 5.682260 8.136645 7.756966 7.978124 8.338331 8.743133 3.111095 2.551597 4.363918 7.239151 7.654117 8.906551 1.801874 0.000000 7.265460 3.446655 7.103615 4.132807 6.488183 5.727249 6.016215 5.608144 5.796410 6.324516 5.430222 6.611706 4.207483 6.216112 6.511728 7.957141 8.332793 2.167655 5.971064 7.948317 1.105871 6.902595 5.535525 5.996528 7.369762 4.365380 6.012386 7.262828 8.626967 8.350130 8.195485 8.861145 9.063802 2.562515 2.533495 5.720629 7.345482 7.540633 8.928327 1.788059 1.788426 0.000000 0.3848220 0.2066747 0.1796545 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= 243 243 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12629 LenP2D= 39651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.41D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1050.31677418019 -1050.47435663157 -0.157582451377 -1050.59714637139 -0.122789739818 -1049.81184053444 0.785305836952 -1050.76645989418 -0.954619359746 -1050.82634788355 -0.059887989366 -1050.82951357387 -0.003165690320 -1050.82968266170 -0.000169087831 -1050.82969536824 -0.000012706538 -1050.82970393846 -0.000008570225 -1050.82966479598 0.000039142486 -1050.82966528027 -0.000000484292 -1050.82966513862 0.000000141652 -1050.82966538934 -0.000000250721 -1050.82966540250 -0.000000013166 -1050.82966540353 -0.000000001026 -1050.82966540366 -0.000000000131 -1050.82966540367 -0.000000000009 -1050.82966540 18 1.047109066786e+03 -6.162261689765e+03 2.212374141062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16630493e+00 9.37428307e-01 -1.12188794e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007875194 -0.008288808 -0.012136424 -0.004047152 0.000374179 -0.016614322 -0.030964509 0.034022876 0.049876673 0.022332586 0.006918870 0.066504299 -0.020958063 0.018816534 0.016134599 0.022472267 -0.048367871 0.056292629 -0.026369251 -0.087407114 -0.000588040 -0.001104705 0.001579487 -0.000183094 -0.004538551 -0.005140245 -0.006058245 -0.006182558 0.000014401 -0.012999044 0.003778694 0.011835063 0.003755481 0.018646997 -0.032591389 -0.040297955 -0.013880650 0.002964056 -0.051873578 0.003337900 0.001373321 -0.009496133 -0.023904496 0.042612310 -0.049855086 0.018413283 0.003513209 -0.006543417 0.003150538 0.006802438 -0.008401085 0.004116420 -0.006765902 -0.006697918 0.024400820 0.079176289 -0.007297176 0.003210577 -0.005680528 0.011429349 -0.009038922 -0.001201239 0.007235183 0.000756782 0.000945275 0.000868172 0.003313239 0.002956122 0.002506609 0.001320005 0.003036031 0.004450897 0.002042656 -0.001084375 0.001894834 -0.003346149 -0.001973958 -0.002185622 -0.005867150 -0.007844060 -0.005567770 0.007531986 -0.008840250 0.005288958 -0.003598130 0.002233977 -0.000046652 -0.005316700 -0.000222186 -0.005381747 0.000910000 -0.002483099 0.001682803 0.002137334 0.000997399 0.000502244 0.002390270 0.004959929 0.004992701 -0.001036857 -0.001615213 0.000210100 0.000474201 -0.004444345 0.006491178 0.002168013 -0.002566476 0.004261981 -0.002419871 0.001316233 0.000352278 0.001925228 -0.000833740 -0.003553881 0.003541406 0.005186902 0.000949044 0.002387929 0.001705900 0.001960382 -0.001347270 -0.000439156 -0.003479133 0.001286659 -0.005550850 0.001615926 0.087407114 0.019005526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.85440024420 -1050.85441207209 -0.000011827886 -1050.85441210243 -0.000000030338 -1050.85441213762 -0.000000035195 -1050.85441215366 -0.000000016033 -1050.85441215790 -0.000000004239 -1050.85441215805 -0.000000000154 -1050.85441215804 0.000000000010 -1050.85441215801 0.000000000031 -1050.85441216 9 1.045882750589e+03 -6.094459315917e+03 2.179314395379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817590 -18.807999 -18.785881 -18.773433 -18.764776 -18.764408 -14.026139 -10.042865 -10.037852 -10.003846 -10.003730 -9.964854 -9.964239 -9.958091 -9.954988 -9.929128 -9.925781 -9.916134 -9.908818 -9.896855 -9.893494 -1.021977 -1.010831 -0.962260 -0.956135 -0.942868 -0.935643 -0.845284 -0.782325 -0.734096 -0.706919 -0.704556 -0.692027 -0.654647 -0.627192 -0.606974 -0.588683 -0.566082 -0.524244 -0.515005 -0.495310 -0.494209 -0.475680 -0.457838 -0.440997 -0.431868 -0.426240 -0.423840 -0.418098 -0.416689 -0.408357 -0.407011 -0.395169 -0.394234 -0.382504 -0.378124 -0.369589 -0.362696 -0.356049 -0.349571 -0.347934 -0.342618 -0.341338 -0.332132 -0.329589 -0.325445 -0.321072 -0.319816 -0.314756 -0.307651 -0.305910 -0.297264 -0.295618 -0.288839 -0.267214 -0.258484 -0.248586 -0.239481 -0.232268 -0.211105 -0.075090 -0.060866 -0.049299 -0.040595 -0.020433 0.031456 0.040422 0.052111 0.074745 0.075974 0.078270 0.085606 0.087448 0.098937 0.100294 0.103654 0.107880 0.118221 0.126706 0.131237 0.136880 0.139585 0.143819 0.148401 0.153718 0.156883 0.158443 0.162130 0.166182 0.170085 0.176431 0.180744 0.185490 0.189006 0.191249 0.193886 0.195921 0.204933 0.212139 0.220693 0.222834 0.232617 0.239154 0.243294 0.253717 0.254866 0.260307 0.267561 0.272293 0.274041 0.280324 0.289623 0.296008 0.306525 0.315868 0.317113 0.326105 0.331075 0.332140 0.342765 0.346412 0.348808 0.364068 0.378032 0.382871 0.387660 0.399524 0.406376 0.409152 0.427045 0.433059 0.440052 0.443848 0.453431 0.458441 0.474939 0.481735 0.487477 0.497984 0.505760 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13240 0.85927 0.94892 0.90599 1.03305 1.17336 1.21043 0.19870 0.37739 0.43714 1.13238 0.85928 0.94696 0.90893 1.23130 0.98223 1.20661 0.44305 0.15487 0.40599 1.13252 0.85915 0.97489 0.85992 1.23483 1.11180 1.03358 0.39582 0.30204 0.32550 1.13252 0.85912 0.97469 0.86334 1.03380 1.28921 1.05560 0.34682 0.43442 0.23035 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0.87955 0.80654 0.88154 0.12758 0.11778 0.09487 1.17445 0.81418 0.75209 0.60761 0.95305 0.74229 0.87576 0.12330 0.09210 0.12136 1.17469 0.81376 0.79100 0.35279 0.80043 0.87266 0.82306 0.19564 0.14827 0.20299 1.17422 0.81440 0.72789 0.67793 0.93361 0.92650 0.86169 0.22112 0.19566 0.12267 1.17423 0.81440 0.72733 0.67778 0.88937 0.92999 0.90006 0.15751 0.22781 0.17423 0.51156 0.27151 0.51108 0.23935 0.50271 0.23806 0.51100 0.25278 0.51318 0.27392 0.50513 0.18883 0.50988 0.22446 0.50150 0.24952 0.50520 0.25714 0.50580 0.23813 0.51032 0.25257 0.51614 0.26759 0.50975 0.24487 0.51595 0.25940 0.48616 0.17052 0.50743 0.23475 0.50733 0.25212 0.50684 0.28120 0.50858 0.24517 0.50825 0.26314 0.50671 0.27155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276638 -0.271584 -0.230053 -0.219882 -0.409099 -0.204310 -0.009260 0.128844 -0.452400 -0.564388 -0.442048 0.219034 0.208798 -0.119421 0.293453 -0.796440 -0.257647 -0.256191 -0.175280 -0.655696 -0.672720 0.216929 0.249573 0.259230 0.236223 0.212896 0.306036 0.265660 0.248984 0.237660 0.256070 0.237119 0.216269 0.245380 0.224645 0.343319 0.257821 0.240551 0.211961 0.246244 0.228613 0.221747 0.00000 1.46797856e+00 3.76103682e-01 -7.18078590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7312 0.9560 -1.8252 4.2623 -142.2678 -119.4703 -117.0699 8.4935 -12.1342 -10.5656 -15.9985 6.7991 9.1994 8.4935 -12.1342 -10.5656 184.6492 -40.5937 74.0921 44.0247 53.6355 62.4290 30.7246 -2.7188 41.7469 35.9361 -5634.0275 -2192.2485 -1451.9088 -277.1717 14.5556 -262.5340 -93.0898 87.3556 -23.9863 -1249.8655 -1056.9818 -645.3792 -141.3796 90.1095 -115.2555 0 -1050.8544122 3.526E-9 7.194E-6 -11.8944822,5.0549351,6.8395471,6.3147436,-9.0214818,-7.8552813 C01 [X(C14H21N1O6)] 1.4679786 0.3761037 -0.7180786 @ 0.000002337 -0.000005733 0.000000708 0.000014024 0.000024162 0.000009908 -0.000010912 0.000002623 -0.000002566 -0.000001934 0.000003264 0.000004171 0.000000925 0.000005667 -0.000004516 0.000002263 -0.000009335 0.000013312 0.000003693 -0.000001658 -0.000000759 -0.000007081 0.000007321 0.000021754 0.000000231 -0.000004282 -0.000001164 0.000010512 -0.000006631 -0.000015013 0.000003447 0.000006454 -0.000012983 -0.000000583 -0.000007459 -0.000008231 -0.000011842 -0.000022014 -0.000018036 0.000005270 0.000000015 -0.000004451 -0.000001286 -0.000012504 -0.000012537 0.000008031 0.000000422 0.000013553 0.000000720 0.000003626 -0.000004068 -0.000003054 -0.000001870 0.000017063 -0.000004243 0.000007606 -0.000010606 0.000001725 0.000000390 -0.000008154 -0.000004493 0.000007153 0.000007607 0.000001718 -0.000000368 -0.000003368 0.000002177 -0.000001932 0.000000480 0.000003402 -0.000003074 0.000010006 -0.000000026 -0.000003502 -0.000001159 -0.000002231 0.000003088 0.000000465 0.000000825 0.000006768 -0.000004428 0.000000421 -0.000001100 -0.000010946 0.000001454 -0.000008527 -0.000003023 0.000004040 -0.000013799 0.000002063 0.000003711 -0.000010293 0.000007256 0.000003801 0.000001648 -0.000006605 0.000001692 -0.000004298 -0.000001969 -0.000002927 0.000004102 0.000006462 -0.000003622 0.000002825 0.000006875 -0.000000987 0.000007016 -0.000004971 -0.000002919 0.000003136 -0.000003204 0.000000019 0.000002353 0.000002915 -0.000001971 0.000005167 -0.000001120 -0.000008060 0.000004556 0.000005054 -0.000005150 0.000003921 0.000005416 -0.000003115 0.000005094 0.000008811 278.1528999999998 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000277788 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20459.inp" -scrdir="/scratch/" chk=000277788-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 000277788 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000402 0.000081 0.079924 0.026499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.022576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1818.4077899106 252 588 252 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.349215 0.000000 2.322152 4.554434 0.000000 3.298126 2.337002 3.370935 0.000000 6.900299 5.525213 4.962804 5.627901 0.000000 3.123985 2.989988 4.805929 3.169378 7.887011 0.000000 7.535742 4.793223 6.438904 6.265023 3.475999 7.377736 0.000000 2.424191 2.403023 2.490852 2.495557 5.135215 2.991497 5.182229 0.000000 3.741820 2.910708 2.891292 3.485472 3.875839 4.419894 3.820729 1.568305 0.000000 2.740982 2.886381 3.685982 3.603163 6.398303 2.440459 5.737575 1.559265 2.542782 0.000000 4.557320 3.396354 3.034819 3.511409 2.506661 5.423510 3.560028 2.630988 1.545823 3.954489 0.000000 1.387507 3.729133 1.251250 2.788160 5.514901 3.591244 6.335534 1.546659 2.552493 2.560351 3.201752 0.000000 3.155503 1.388796 3.314683 1.249444 5.317569 2.697372 5.386879 1.551408 2.537272 2.556428 2.971224 2.499344 0.000000 5.954117 4.568964 4.267886 5.011878 1.471068 6.807981 2.683204 3.998164 2.569823 5.100471 1.547997 4.589346 4.424611 0.000000 2.753907 3.336549 4.473199 3.746470 7.698778 1.258388 7.068440 2.616797 3.946541 1.536394 5.203639 3.224681 2.997847 6.484921 0.000000 3.443566 4.812741 5.424670 5.187924 8.960189 2.434143 8.206656 3.903802 5.114945 2.596238 6.486254 4.233425 4.498969 7.682504 1.518400 0.000000 1.501640 5.699386 2.769830 4.217302 7.698365 4.328990 8.793662 3.819110 4.993773 4.225940 5.571435 2.459985 4.409370 6.930655 4.089598 4.495338 0.000000 5.450515 1.497347 5.711666 2.785400 6.273556 3.642961 5.541819 3.803672 4.314618 4.264627 4.479047 4.950267 2.452501 5.562178 4.363274 5.798299 6.672149 0.000000 6.745625 4.507089 5.415868 5.590760 2.432516 7.005766 1.193723 4.498868 3.041315 5.295492 2.517503 5.464968 4.804597 1.489654 6.682283 7.862544 7.905897 5.397011 0.000000 2.483246 5.862795 3.356628 3.920778 7.957333 4.625235 9.320651 4.444336 5.672451 5.098175 5.953223 3.190267 4.530912 7.394841 4.792950 5.405921 1.529931 6.541808 8.414509 0.000000 6.350490 2.495110 6.089683 3.306081 5.592979 5.050413 5.181528 4.566187 4.693483 5.362148 4.353141 5.607277 3.233033 5.204088 5.705582 7.187555 7.469486 1.530833 5.029226 7.211445 0.000000 3.833431 3.948608 2.859337 4.371548 4.134605 5.013474 4.203841 2.181472 1.107726 2.825201 2.178889 2.708958 3.483282 2.798331 4.306891 5.224073 4.964728 5.389938 3.386858 5.874370 5.799269 0.000000 4.511766 2.674372 3.974445 3.973712 4.189157 4.506348 3.148029 2.168310 1.105551 2.627903 2.176108 3.480591 2.850440 2.799678 4.032765 5.181256 5.876647 4.044970 2.682452 6.558029 4.468529 1.787336 0.000000 3.828314 2.626832 4.531021 4.047498 6.372558 2.856486 5.121341 2.169235 2.653443 1.108867 4.065971 3.494868 2.849532 5.015720 2.129839 3.109822 5.322341 3.967131 4.893672 6.123020 5.065079 3.058638 2.260618 0.000000 2.857901 3.927100 3.734557 4.492441 6.657056 3.314063 6.052583 2.195865 2.833670 1.104912 4.325303 2.758529 3.512088 5.308419 2.179695 2.641935 4.199810 5.345087 5.570890 5.339761 6.376052 2.667484 3.012711 1.783447 0.000000 4.875606 2.841149 3.609134 3.003414 2.779413 5.248531 3.626789 2.877742 2.187479 4.220897 1.107620 3.617703 2.605577 2.172623 5.275866 6.686510 5.918714 3.644527 2.769346 6.066698 3.311073 3.097859 2.527637 4.231657 4.829026 0.000000 4.269524 4.072083 2.335398 3.529006 2.677398 5.703667 4.560333 2.897064 2.186993 4.354138 1.101998 2.895504 3.298731 2.151137 5.499695 6.730417 5.028804 5.105932 3.440953 5.337103 4.969544 2.524823 3.092647 4.711576 4.626812 1.789788 0.000000 6.025437 5.305691 4.251857 5.670998 2.036364 7.225549 3.216183 4.293050 2.818049 5.269356 2.185965 4.690020 5.039488 1.104632 6.731176 7.778244 6.919087 6.443342 2.115804 7.556259 6.225084 2.592611 3.155242 5.265692 5.245520 3.089944 2.491517 0.000000 3.012298 5.412809 5.058229 5.432423 9.021951 3.095586 8.598362 4.036145 5.238716 2.921386 6.578470 3.978866 4.848797 7.777137 2.147719 1.106924 3.823437 6.495514 8.130694 4.919043 7.799437 5.170449 5.497808 3.682672 2.652454 6.910252 6.663433 7.752865 0.000000 4.246700 5.135968 5.987567 5.896937 9.124897 3.207157 8.013180 4.300367 5.252223 2.794464 6.728052 4.833713 5.034231 7.762788 2.176539 1.106391 5.368353 6.186321 7.785037 6.391198 7.563655 5.263380 5.143364 3.002009 2.632571 6.994093 7.091034 7.795318 1.779900 0.000000 4.100094 5.319530 6.235803 5.609427 9.844902 2.579716 9.064425 4.738093 6.044962 3.528688 7.349415 5.030974 5.065406 8.606147 2.166448 1.100715 4.984209 6.077684 8.760695 5.693765 7.539722 6.247454 6.084350 3.955929 3.720061 7.437495 7.583674 8.771560 1.801318 1.806684 0.000000 2.124701 6.207761 2.442554 4.755572 7.363651 5.207056 8.732780 4.103344 4.988632 4.654884 5.448127 2.596162 4.896983 6.666317 4.826250 5.221622 1.104128 7.278937 7.765009 2.195455 7.939380 4.773066 5.967107 5.734859 4.454785 5.955420 4.770271 6.513786 4.468772 5.968526 5.839784 0.000000 2.058738 6.312548 3.751560 5.024632 8.673550 4.464020 9.534814 4.474277 5.716790 4.522211 6.475450 3.285672 5.121023 7.815461 4.133302 4.163410 1.101709 7.283604 8.708124 2.199946 8.227046 5.617517 6.508276 5.621640 4.376192 6.840076 6.012712 7.754846 3.341187 5.050876 4.535920 1.811290 0.000000 5.207267 2.115646 5.735612 2.499889 6.954829 3.280826 6.559296 4.033810 4.862922 4.479332 5.049668 4.930934 2.562097 6.294142 4.249027 5.642477 6.291696 1.103469 6.311605 5.978909 2.195654 5.900210 4.775876 4.398619 5.576740 4.243654 5.491060 7.136294 6.306030 6.197341 5.771154 7.010545 6.857758 0.000000 6.118007 2.053612 6.558535 3.787478 6.960934 3.885315 5.676456 4.415104 4.862019 4.539849 5.209556 5.701996 3.268608 6.154639 4.554564 5.859907 7.418846 1.101389 5.748961 7.393092 2.197222 5.890553 4.369611 4.018721 5.603547 4.444071 5.954188 7.009440 6.694023 6.104379 6.069104 8.063421 7.928020 1.807905 0.000000 7.059758 5.238595 5.240448 5.320139 0.992421 7.775777 3.581621 5.235500 4.132009 6.550535 2.671764 5.703092 5.122756 2.023739 7.742366 9.094570 7.881948 5.771301 2.686819 7.978687 4.906873 4.618971 4.373772 6.483967 6.962170 2.528045 2.917635 2.873269 9.237350 9.315332 9.907504 7.656392 8.882535 6.446687 6.484581 0.000000 2.781223 5.517125 2.898489 3.388667 7.122780 4.868788 8.746298 4.214647 5.273529 5.176234 5.288121 2.991475 4.152010 6.706699 5.104849 5.960350 2.181133 6.142441 7.793789 1.102219 6.602309 5.563474 6.205376 6.128083 5.510621 5.337462 4.592318 6.939185 5.577218 6.892855 6.336124 2.525319 3.111910 5.642278 7.089607 7.091787 0.000000 2.712325 5.591425 4.035653 3.707186 8.430435 4.036727 9.507130 4.541292 5.931695 5.030857 6.301622 3.576395 4.369517 7.811708 4.434090 5.051652 2.180737 6.102373 8.694235 1.102744 6.897120 6.273743 6.691375 5.993278 5.428167 6.265018 5.834785 8.081737 4.722185 6.107282 5.155628 3.108935 2.548153 5.406097 6.892491 8.358130 1.789037 0.000000 3.439956 6.963023 4.159795 4.964101 8.764765 5.634979 10.327146 5.507052 6.676723 6.129797 6.896042 4.172269 5.627261 8.287080 5.785188 6.241949 2.166569 7.602402 9.381132 1.105889 8.227707 6.797574 7.599723 7.178035 6.281189 7.044718 6.187078 8.388485 5.648353 7.235941 6.463797 2.555984 2.545371 6.995778 8.463307 8.810011 1.791607 1.794217 0.000000 6.006974 2.808479 5.504688 2.812474 5.110077 5.208699 5.411848 4.408933 4.552368 5.468153 3.955573 5.196411 3.063206 4.900793 5.858445 7.372514 6.978077 2.180711 5.028719 6.598121 1.102972 5.631334 4.580492 5.371828 6.434200 2.874398 4.366310 5.918019 7.849110 7.852456 7.765251 7.379812 7.825945 2.515384 3.109386 4.388048 5.874519 6.376348 7.563884 0.000000 6.770559 2.728449 6.297327 3.968137 5.036423 5.597516 4.228716 4.707472 4.481748 5.477225 4.077659 5.880450 3.633347 4.636154 6.060325 7.519415 7.969032 2.183917 4.220805 7.869499 1.104239 5.551313 4.088392 5.027499 6.411780 3.081331 4.860462 5.682259 8.136645 7.756966 7.978124 8.338331 8.743133 3.111096 2.551597 4.363917 7.239151 7.654117 8.906550 1.801874 0.000000 7.265460 3.446656 7.103614 4.132806 6.488183 5.727250 6.016215 5.608143 5.796410 6.324517 5.430222 6.611706 4.207483 6.216111 6.511728 7.957141 8.332793 2.167655 5.971064 7.948317 1.105871 6.902595 5.535525 5.996528 7.369763 4.365380 6.012387 7.262828 8.626967 8.350131 8.195485 8.861145 9.063802 2.562516 2.533495 5.720628 7.345482 7.540633 8.928326 1.788059 1.788427 0.000000 C14H21NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1528999999998 AuxInfo=1/0/N:20,21,16,17,18,11,9,10,19,15,14,12,13,8,7,6,5,3,4,1,2/E:(1,2)(4,5)(12,13)(18,19)(20,21)/CRV:9.2,10.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:42OOO1O1OO1N1CCCCC3C3CC3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s1s3s8;s2s4s8;s5s11;s6s10;s15;s1;s2;s7s14;s17;s18;s9;s9;s10;s10;s11;s11;s14;s16;s16;s16;s17;s17;s18;s18;s5;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848220 0.2066747 0.1796545 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= 14196 NPrTT= 72135 LenC2= 12629 LenP2D= 39651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.41D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1050.33843662899 -1050.47943763920 -0.141001010209 -1050.58505403082 -0.105616391621 -1049.80009694216 0.784957088662 -1050.80185894795 -1.001762005796 -1050.84906619479 -0.047207246834 -1050.85363010653 -0.004563911741 -1050.85413306160 -0.000502955068 -1050.85416353614 -0.000030474543 -1050.85417250460 -0.000008968455 -1050.85437131424 -0.000198809642 -1050.85437161612 -0.000000301878 -1050.85437154661 0.000000069511 -1050.85437184521 -0.000000298608 -1050.85437187211 -0.000000026899 -1050.85437187329 -0.000000001173 -1050.85437187347 -0.000000000186 -1050.85437187358 -0.000000000111 -1050.85437187353 0.000000000049 -1050.85437187 19 1.045882981820e+03 -6.094459501456e+03 2.179314357852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228729. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.98D+02 4.30D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.82D+02 3.28D+00. 126 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.49D-01 4.25D-02. 126 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.82D-04 1.25D-03. 77 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.51D-08 3.01D-05. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.48D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 7.52D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 586 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.821 9.180 166.106 2.264 -4.183 157.881 278.400 13.891 301.144 -11.356 -22.292 288.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4260.100S 2018-03-26T04:56:07.000+02:00 -18.81760 -18.80798 -18.78589 -18.77344 -18.76476 -18.76440 -14.02614 -10.04287 -10.03785 -10.00383 -10.00374 -9.96486 -9.96424 -9.95809 -9.95498 -9.92912 -9.92579 -9.91614 -9.90881 -9.89686 -9.89350 -1.02198 -1.01083 -0.96225 -0.95614 -0.94287 -0.93564 -0.84528 -0.78233 -0.73410 -0.70692 -0.70455 -0.69203 -0.65465 -0.62720 -0.60698 -0.58869 -0.56609 -0.52425 -0.51501 -0.49531 -0.49421 -0.47568 -0.45784 -0.44100 -0.43187 -0.42624 -0.42384 -0.41810 -0.41669 -0.40836 -0.40701 -0.39517 -0.39423 -0.38251 -0.37812 -0.36959 -0.36270 -0.35605 -0.34957 -0.34793 -0.34262 -0.34134 -0.33213 -0.32959 -0.32545 -0.32108 -0.31982 -0.31475 -0.30765 -0.30591 -0.29727 -0.29562 -0.28884 -0.26722 -0.25848 -0.24859 -0.23949 -0.23226 -0.21109 -0.07509 -0.06087 -0.04930 -0.04060 -0.02043 0.03145 0.04042 0.05211 0.07474 0.07597 0.07826 0.08561 0.08745 0.09892 0.10029 0.10365 0.10788 0.11821 0.12670 0.13123 0.13689 0.13959 0.14382 0.14840 0.15372 0.15688 0.15844 0.16212 0.16617 0.17009 0.17643 0.18074 0.18548 0.18900 0.19125 0.19388 0.19591 0.20493 0.21214 0.22069 0.22283 0.23260 0.23915 0.24330 0.25371 0.25489 0.26029 0.26753 0.27228 0.27403 0.28034 0.28962 0.29599 0.30650 0.31586 0.31710 0.32610 0.33109 0.33214 0.34277 0.34642 0.34880 0.36407 0.37804 0.38291 0.38766 0.39953 0.40638 0.40916 0.42705 0.43309 0.44004 0.44389 0.45343 0.45845 0.47496 0.48173 0.48752 0.49800 0.50579 0.52101 0.53211 0.54480 0.55603 0.56815 0.57856 0.59889 0.60843 0.61481 0.63812 0.65667 0.68794 0.70034 0.72686 0.73639 0.75282 0.75881 0.77221 0.79185 0.80635 0.82428 0.83505 0.84773 0.85526 0.86608 0.87002 0.87308 0.88661 0.89794 0.90367 0.90842 0.91902 0.92954 0.95551 0.96969 0.97955 0.99201 1.01298 1.01973 1.02723 1.04843 1.05546 1.06631 1.07329 1.07747 1.08226 1.08812 1.09991 1.10707 1.11761 1.12882 1.13567 1.15577 1.17527 1.22153 1.23059 1.24338 1.28219 1.29882 1.29942 1.32024 1.35114 1.37916 1.39291 1.47790 1.68731 1.69612 1.71634 1.75609 1.77822 1.81152 22.36246 22.44901 22.45830 22.48428 22.49484 22.52548 22.56859 22.60443 22.60922 22.61580 22.61982 22.63359 22.65918 22.69319 31.47688 41.48800 41.50665 41.52968 41.54979 41.56419 41.57883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276616 -0.271435 -0.230054 -0.219896 -0.409103 -0.204412 -0.009322 0.129169 -0.452553 -0.564346 -0.442009 0.218945 0.208590 -0.119515 0.293640 -0.796365 -0.257816 -0.256297 -0.175159 -0.655679 -0.672763 0.216928 0.249608 0.259186 0.236174 0.212901 0.306034 0.265677 0.248955 0.237637 0.256057 0.237168 0.216316 0.245393 0.224687 0.343317 0.257803 0.240562 0.211967 0.246257 0.228600 0.221766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N C C C C C C C C C C C C C C -0.276616 -0.271435 -0.230054 -0.219896 -0.065786 -0.204412 -0.009322 0.129169 0.013983 -0.068985 0.076927 0.218945 0.208590 0.146163 0.293640 -0.053716 0.195668 0.213783 -0.175159 0.054653 0.023860 0.00000 -1.58971242e+00 6.93494355e-02 -5.28039748e-01 1.90820810e+02 9.17993556e+00 1.66106421e+02 2.26408482e+00 -4.18299289e+00 1.57881400e+02 -4.9416 -0.0007 -0.0005 0.0002 3.6196 7.8900 11.1582 28.1856 34.1532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2208 28.0111 34.1197 41.0200 45.8712 52.4341 62.3662 66.8026 88.3470 90.0699 108.9009 123.7920 135.8085 150.9971 154.8266 165.4646 183.3442 205.1427 217.3183 224.8688 230.8139 239.1054 248.2073 267.2515 301.7411 315.3527 324.4227 332.1373 363.7467 411.9423 420.8592 429.5601 462.1546 504.3460 533.9360 567.7719 578.3274 599.7826 643.6014 710.9307 716.9275 756.1992 761.0947 774.6720 804.1822 814.9056 820.1052 830.1462 836.8667 862.7498 929.7879 955.9609 969.6082 1003.4138 1012.6127 1025.3241 1034.2810 1048.5581 1072.9258 1089.6790 1095.9459 1099.4516 1111.0789 1130.1899 1157.3847 1158.7139 1162.5125 1168.9036 1208.0237 1226.5443 1260.2389 1275.0526 1277.4128 1292.9935 1308.0025 1331.5402 1333.9484 1350.2949 1354.9979 1363.6722 1364.7615 1374.2352 1389.4570 1398.3878 1431.2511 1443.2888 1453.2954 1454.9882 1457.8574 1459.5801 1462.1385 1465.3175 1473.0712 1482.2384 1487.8678 1621.6476 1636.1336 1640.4273 2180.5702 2980.1068 2988.9487 2989.9101 2992.7248 2998.1673 2999.8766 3030.6007 3036.7327 3050.1306 3052.8994 3059.3054 3064.8015 3084.9319 3093.1278 3094.8821 3097.4686 3097.8364 3121.7638 3123.5443 3124.0434 3545.3227 6.4152 4.9474 3.4771 5.6703 3.6470 3.4490 4.4555 4.1208 4.7318 3.6954 4.9580 5.0586 3.2061 1.2288 3.5860 2.9437 1.7833 3.2114 2.0509 2.4826 1.9261 3.8283 2.4671 4.2262 2.4163 2.6367 1.4960 2.7899 4.8934 4.9829 3.8411 3.5926 2.4059 4.3241 4.8845 3.8644 6.1006 5.4681 3.1971 5.0487 3.5428 2.7643 1.9783 2.6356 2.5422 1.4937 1.6269 2.6144 2.9728 2.3888 2.0447 4.2598 1.9782 2.6455 2.6373 2.3736 2.8714 3.1908 3.8902 3.4923 2.1402 2.2636 4.0427 2.4447 1.6891 1.7684 3.2672 1.3199 2.5563 1.2826 1.4398 1.1253 1.1154 1.3894 1.3924 1.3273 1.4003 1.2918 1.2845 1.2347 1.2248 1.3520 1.2343 1.2219 1.0853 1.0697 1.0573 1.0821 1.0967 1.0759 1.0552 1.0462 1.0883 1.0546 1.0520 9.8288 9.8710 8.2995 12.5532 1.0373 1.0609 1.0357 1.0609 1.0368 1.0633 1.0592 1.0594 1.0837 1.1003 1.0994 1.0963 1.0975 1.1025 1.0974 1.0987 1.1045 1.1078 1.1007 1.1045 1.0664 0.0004 0.0023 0.0024 0.0056 0.0045 0.0056 0.0102 0.0108 0.0218 0.0177 0.0346 0.0457 0.0348 0.0165 0.0506 0.0475 0.0353 0.0796 0.0571 0.0740 0.0605 0.1290 0.0895 0.1778 0.1296 0.1545 0.0928 0.1813 0.3815 0.4982 0.4008 0.3906 0.3028 0.6480 0.8204 0.7340 1.2022 1.1590 0.7803 1.5034 1.0729 0.9313 0.6752 0.9319 0.9687 0.5844 0.6447 1.0615 1.2267 1.0476 1.0414 2.2936 1.0958 1.5693 1.5933 1.4702 1.8098 2.0670 2.6386 2.4432 1.5146 1.6121 2.9404 1.8398 1.3331 1.3989 2.6015 1.0626 2.1980 1.1368 1.3473 1.0779 1.0724 1.3686 1.4035 1.3865 1.4680 1.3877 1.3895 1.3528 1.3441 1.5044 1.4039 1.4079 1.3099 1.3129 1.3157 1.3497 1.3733 1.3505 1.3291 1.3235 1.3913 1.3651 1.3721 15.2287 15.5685 13.1588 35.1679 5.4278 5.5845 5.4551 5.5984 5.4909 5.6380 5.7319 5.7563 5.9403 6.0419 6.0626 6.0670 6.1536 6.2145 6.1931 6.2108 6.2449 6.3606 6.3275 6.3510 7.8973 2.0807 1.3115 0.9127 0.6484 3.2906 2.1342 1.7965 5.0857 0.0453 0.4953 1.0813 3.1677 0.2791 0.2130 4.9703 1.4249 0.5800 9.5025 0.5929 4.7289 8.0103 3.8549 2.5272 4.3443 2.3267 32.0248 119.7727 18.0707 14.0788 7.5599 9.2598 8.4072 2.2216 30.0335 5.3932 13.1000 7.3137 6.0370 5.3417 4.4774 9.3868 5.5532 10.5175 7.2106 1.8869 6.3927 7.1867 8.0719 10.5471 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