Gaussian 09 GINC-KIMIK2067 CBGUSER 000273809 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 230.19929999999988 0 1 AuxInfo=1/0/N:12,15,18,19,16,17,4,6,3,11,10,2,7,5,13,9,14,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s8;s5s8;s7s9;s2;s9;s1s13;s1;s13;s14;s16;s17s18;s2;s3;s3;s4;s4;s6;s6;s10;s11;s12;s12;s12;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14243.inp" -scrdir="/scratch/" chk=000273809.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273809 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 8 14 15 3 4 12 20 5 21 22 6 23 24 7 10 7 25 26 11 9 10 11 13 27 28 29 30 31 14 16 17 32 33 34 18 35 19 36 19 37 38 1.4159 1.414 1.4659 1.5414 1.539 1.5316 1.1184 1.5048 1.1114 1.1082 1.5325 1.105 1.1066 1.4189 1.3998 1.506 1.1115 1.1092 1.3995 1.438 1.398 1.3933 1.4507 1.0842 1.0883 1.0955 1.0953 1.0956 1.4412 1.3949 1.4016 1.1055 1.1043 1.1045 1.3951 1.0877 1.3932 1.0837 1.4077 1.0873 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 14 3 3 3 4 4 12 2 2 2 5 5 21 2 2 2 6 6 23 3 3 7 4 4 4 7 7 25 5 5 6 1 1 9 8 8 11 5 5 8 7 7 9 2 2 2 29 29 30 9 9 14 1 1 13 1 1 1 32 32 33 13 13 18 14 14 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 4 12 20 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 10 10 7 25 26 25 26 26 6 11 11 9 10 10 11 13 13 8 27 27 9 28 28 29 30 31 30 31 31 14 16 16 13 17 17 32 33 34 33 34 34 18 35 35 19 36 36 19 37 37 18 38 38 108.618 125.4708 125.5972 109.2992 110.6905 108.3938 111.135 108.6431 108.6107 113.3636 109.7305 109.2994 108.2228 110.3539 105.573 110.2385 110.4873 110.0226 109.97 110.007 106.0352 121.4585 117.636 120.8838 113.5248 109.6173 109.2241 108.3951 110.0517 105.7323 121.4296 120.5362 118.0175 108.5652 130.0403 121.3904 119.3195 107.1793 133.5012 118.2372 120.918 120.8447 119.6311 120.7445 119.6244 111.9424 111.4277 111.2393 107.4189 107.2876 107.2799 107.0639 133.4362 119.4999 108.5395 129.9858 121.4693 111.2552 110.5656 110.485 108.3654 108.3653 107.6925 118.8495 120.1917 120.9588 117.4084 121.3649 121.2267 121.0953 119.7242 119.1805 121.677 119.3282 118.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 15 15 8 8 15 15 8 8 8 14 14 14 4 4 4 12 12 12 20 20 20 3 3 3 12 12 12 20 20 20 3 3 3 4 4 4 20 20 20 2 2 21 21 22 22 2 2 2 23 23 23 24 24 24 3 3 10 10 3 3 7 7 4 4 25 25 26 26 5 5 6 6 1 1 10 10 1 1 9 9 8 8 13 13 8 8 11 11 9 9 16 16 9 9 14 14 1 1 13 13 13 13 35 35 14 14 36 36 16 16 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 9 10 13 17 13 17 32 33 34 32 33 34 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 7 10 7 10 7 10 7 25 26 7 25 26 7 25 26 6 11 6 11 8 27 8 27 5 11 5 11 5 11 9 28 9 28 11 13 11 13 5 27 5 27 7 28 7 28 14 16 14 16 1 17 1 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -1.844 178.8984 -175.6895 5.0529 1.8322 -179.0187 175.668 -5.1829 85.1134 -154.4205 -35.2984 -87.7088 32.7573 151.8794 48.5051 -72.6143 172.0586 171.2316 50.1123 -65.2148 -69.7494 169.1312 53.8041 -63.1544 175.0874 58.3433 174.3847 52.6265 -64.1176 54.9442 -66.8139 176.4419 -62.6798 57.6383 177.3003 58.9726 179.2908 -61.0472 178.4324 -61.2494 58.4126 -19.4095 162.2687 102.5545 -75.7674 -142.3834 39.2947 47.3327 -74.036 170.5511 169.3969 48.0283 -67.3846 -74.1743 164.4571 49.0441 3.4926 -178.0244 -178.2397 0.2433 178.3407 -1.519 0.0086 -179.851 -17.7035 163.7766 104.3465 -74.1734 -140.467 41.013 -0.1251 179.9127 178.4086 -1.5536 -178.8441 1.1352 0.4901 -179.5307 178.8031 -1.3371 -0.3724 179.4873 -0.2307 179.732 179.7966 -0.2407 -0.0169 179.9412 179.9582 -0.0837 -1.1088 179.6556 178.9261 -0.3095 -179.7777 0.1998 0.1763 -179.8461 -178.8107 1.2525 0.2434 -179.6934 0.0065 179.9725 -179.971 -0.0049 -0.0561 179.9925 179.8809 -0.0706 -0.07 179.8816 179.9638 -0.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10304 LenP2D= 33513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.06D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00371 0.00546 0.00667 0.00820 0.01117 0.01297 0.01542 0.01641 0.01725 0.01763 0.01774 0.01810 0.02021 0.02067 0.02087 0.02097 0.02111 0.02125 0.02133 0.02141 0.02150 0.02200 0.02662 0.03030 0.03889 0.04057 0.04484 0.04927 0.05397 0.05463 0.05532 0.05776 0.06151 0.07184 0.07505 0.07933 0.08025 0.09545 0.09656 0.09979 0.11909 0.14477 0.15939 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16020 0.16180 0.16748 0.17578 0.19469 0.22033 0.22624 0.23648 0.23849 0.24317 0.24590 0.24936 0.25000 0.25062 0.25483 0.27416 0.27806 0.28517 0.29773 0.31106 0.31731 0.32347 0.32448 0.32572 0.32695 0.32841 0.33093 0.33152 0.33184 0.33208 0.33291 0.34184 0.34224 0.34320 0.34399 0.34876 0.35048 0.35133 0.35179 0.35526 0.35733 0.35919 0.36450 0.38058 0.40521 0.41734 0.42096 0.42283 0.42600 0.43263 0.45100 0.45466 0.45979 0.46232 0.46545 0.49435 RFO step: Lambda=-4.79035214D-07. 1 2 3 0.00133528 0.00000250 0.00000000 0.00000247 0.00000198 0.00000198 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 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.66504 2.66221 2.75790 2.92332 2.92262 2.91500 2.09987 2.88829 2.10178 2.09390 2.91732 2.09275 2.09709 2.70928 2.67682 2.88953 2.09909 2.09263 2.67335 2.71550 2.66003 2.66547 2.75561 2.07203 2.07368 2.09309 2.09110 2.08985 2.72196 2.67120 2.66747 2.09355 2.08452 2.08511 2.66798 2.07087 2.66972 2.06949 2.68861 2.06999 2.07105 1.89530 2.19187 2.19468 1.89983 1.93962 1.89204 1.95511 1.87981 1.89548 1.99166 1.88282 1.91970 1.90082 1.91341 1.84972 1.93311 1.92428 1.89953 1.91522 1.92161 1.86898 2.11319 2.07067 2.09893 1.97780 1.89358 1.92435 1.90045 1.91249 1.85056 2.11086 2.09052 2.08150 1.90152 2.26454 2.11712 2.07514 1.86435 2.34370 2.07992 2.08297 2.12025 2.10469 2.08104 2.09746 1.93150 1.94579 1.94121 1.87977 1.88057 1.88233 1.86319 2.33600 2.08399 1.90016 2.25832 2.12469 1.95639 1.91756 1.91801 1.89483 1.89482 1.88043 2.07972 2.10413 2.09933 2.05460 2.12700 2.10156 2.10624 2.09229 2.08465 2.11709 2.08158 2.08451 -0.02048 3.12564 -3.10910 0.03702 0.02041 -3.12553 3.10892 -0.03702 1.51561 -2.65920 -0.59306 -1.56411 0.54427 2.61040 0.83930 -1.27537 2.99786 3.00052 0.88585 -1.12411 -1.20085 2.96767 0.95771 -1.10649 3.05347 1.00836 3.02471 0.90148 -1.14362 0.94144 -1.18178 3.05630 -1.10181 0.98998 3.09159 1.02758 3.11937 -1.06221 3.10161 -1.08978 1.01182 -0.33675 2.83511 1.76791 -1.34342 -2.49870 0.67316 0.84460 -1.26825 2.99542 2.97314 0.86029 -1.15922 -1.25716 2.91318 0.89366 0.06760 -3.10096 -3.10475 0.00987 3.10833 -0.02330 -0.00324 -3.13488 -0.32338 2.84505 1.78560 -1.32916 -2.48071 0.68772 -0.00712 3.13616 3.10796 -0.03195 -3.12867 0.01251 0.00885 -3.13315 3.13044 -0.02133 -0.00614 3.12527 -0.00207 3.13782 3.14007 -0.00322 -0.00007 -3.14090 3.14102 0.00019 -0.01241 3.13313 3.12856 -0.00908 -3.13921 0.00128 0.00322 -3.13948 -3.12771 0.02110 0.00904 -3.12533 0.00223 3.14075 -3.13826 0.00026 -0.00343 3.14126 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0.00255 0.00253 0.00255 -0.00260 -0.00262 -0.00260 -0.00048 -0.00061 -0.00037 -0.00055 -0.00069 -0.00044 -0.00070 -0.00084 -0.00060 0.00024 0.00051 0.00059 0.00040 0.00066 0.00075 0.00049 0.00076 0.00084 0.00012 0.00035 0.00001 0.00026 0.00049 0.00015 0.00021 0.00043 0.00010 0.00034 0.00065 0.00085 0.00116 0.00057 0.00088 0.00022 0.00007 0.00048 -0.00002 -0.00017 0.00024 -0.00022 -0.00036 0.00005 0.00025 0.00058 -0.00007 0.00026 -0.00030 -0.00001 0.00000 0.00030 -0.00055 -0.00089 -0.00036 -0.00069 -0.00062 -0.00096 -0.00034 -0.00032 -0.00001 0.00001 -0.00088 -0.00112 0.00013 -0.00011 0.00104 0.00075 -0.00020 -0.00049 0.00014 0.00013 0.00046 0.00045 -0.00020 0.00018 -0.00049 -0.00011 0.00144 0.00038 0.00113 0.00007 -0.00053 -0.00032 -0.00012 0.00010 -0.00128 -0.00095 0.00002 0.00035 0.00009 -0.00003 -0.00013 -0.00025 -0.00006 0.00022 -0.00039 -0.00011 0.00001 -0.00027 0.00012 -0.00015 0.00003 0.00003 0.00001 -0.00006 -0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00004 0.00017 -0.00006 0.00013 0.00004 0.00013 0.00004 0.00009 0.00015 -0.00012 -0.00003 -0.00004 -0.00006 0.00003 0.00001 0.00022 0.00005 0.00002 0.00002 0.00002 0.00003 0.00016 0.00002 0.00015 0.00001 0.00001 0.00002 0.00002 0.00009 0.00010 0.00013 0.00029 0.00005 -0.00007 0.00007 -0.00020 -0.00015 0.00032 0.00020 -0.00040 -0.00013 0.00030 -0.00033 -0.00011 -0.00013 0.00017 0.00019 0.00013 -0.00025 -0.00004 -0.00001 0.00003 0.00013 -0.00017 0.00011 -0.00001 0.00029 -0.00038 -0.00014 -0.00001 0.00015 -0.00004 0.00005 -0.00001 0.00001 0.00007 -0.00008 -0.00001 0.00053 -0.00052 -0.00001 0.00029 -0.00029 0.00019 0.00010 -0.00004 -0.00005 -0.00004 -0.00017 0.00002 -0.00002 0.00000 -0.00009 0.00014 -0.00005 0.00036 -0.00016 -0.00017 -0.00012 -0.00009 0.00019 0.00004 -0.00012 0.00008 0.00001 -0.00032 0.00030 -0.00007 0.00008 0.00000 0.00007 0.00009 -0.00016 0.00266 0.00120 -0.00440 -0.00586 -0.00279 -0.00133 0.00429 0.00575 0.00405 0.00402 0.00405 -0.00420 -0.00423 -0.00420 -0.00090 -0.00108 -0.00059 -0.00058 -0.00076 -0.00027 -0.00078 -0.00096 -0.00046 0.00068 0.00061 0.00088 0.00037 0.00029 0.00057 0.00064 0.00057 0.00084 -0.00030 -0.00018 -0.00036 0.00015 0.00028 0.00010 -0.00015 -0.00003 -0.00021 0.00020 0.00094 0.00057 0.00131 0.00025 0.00100 0.00059 0.00064 0.00115 0.00048 0.00053 0.00103 0.00036 0.00042 0.00092 0.00104 0.00098 0.00029 0.00023 -0.00059 -0.00020 0.00015 0.00054 -0.00148 -0.00141 -0.00162 -0.00156 -0.00192 -0.00186 -0.00043 -0.00023 -0.00049 -0.00030 -0.00118 -0.00149 0.00013 -0.00018 0.00129 0.00089 -0.00033 -0.00072 0.00025 0.00005 0.00067 0.00047 -0.00020 0.00024 -0.00058 -0.00014 0.00183 0.00050 0.00147 0.00014 -0.00070 -0.00042 -0.00022 0.00006 -0.00160 -0.00117 0.00002 0.00046 0.00014 0.00006 -0.00014 -0.00022 -0.00011 0.00020 -0.00054 -0.00023 0.00003 -0.00028 0.00011 -0.00020 2.66507 2.66223 2.75791 2.92326 2.92261 2.91497 2.09991 2.88827 2.10182 2.09395 2.91734 2.09277 2.09710 2.70924 2.67699 2.88947 2.09922 2.09266 2.67349 2.71553 2.66013 2.66563 2.75549 2.07200 2.07364 2.09303 2.09113 2.08985 2.72218 2.67125 2.66749 2.09358 2.08455 2.08515 2.66814 2.07090 2.66987 2.06950 2.68862 2.07001 2.07108 1.89540 2.19197 2.19481 1.90012 1.93967 1.89197 1.95518 1.87960 1.89533 1.99198 1.88302 1.91931 1.90069 1.91370 1.84938 1.93300 1.92415 1.89970 1.91540 1.92174 1.86873 2.11315 2.07065 2.09896 1.97793 1.89341 1.92446 1.90043 1.91279 1.85018 2.11072 2.09051 2.08165 1.90148 2.26459 2.11711 2.07514 1.86442 2.34362 2.07991 2.08350 2.11973 2.10468 2.08133 2.09717 1.93169 1.94589 1.94116 1.87972 1.88054 1.88216 1.86322 2.33598 2.08399 1.90008 2.25846 2.12464 1.95675 1.91740 1.91783 1.89471 1.89473 1.88062 2.07976 2.10401 2.09941 2.05461 2.12668 2.10186 2.10617 2.09236 2.08465 2.11716 2.08167 2.08435 -0.01781 3.12684 -3.11350 0.03116 0.01762 -3.12686 3.11321 -0.03127 1.51966 -2.65518 -0.58902 -1.56831 0.54004 2.60620 0.83839 -1.27645 2.99727 2.99993 0.88509 -1.12438 -1.20163 2.96671 0.95725 -1.10581 3.05408 1.00925 3.02507 0.90178 -1.14306 0.94208 -1.18121 3.05714 -1.10212 0.98981 3.09123 1.02773 3.11965 -1.06210 3.10145 -1.08981 1.01162 -0.33655 2.83605 1.76847 -1.34211 -2.49844 0.67416 0.84519 -1.26760 2.99657 2.97361 0.86082 -1.15819 -1.25680 2.91360 0.89458 0.06865 -3.09998 -3.10446 0.01010 3.10774 -0.02350 -0.00310 -3.13434 -0.32485 2.84364 1.78398 -1.33072 -2.48263 0.68586 -0.00754 3.13592 3.10747 -0.03225 -3.12985 0.01102 0.00899 -3.13333 3.13173 -0.02044 -0.00647 3.12454 -0.00182 3.13788 3.14073 -0.00275 -0.00027 -3.14067 3.14044 0.00004 -0.01058 3.13364 3.13003 -0.00894 -3.13991 0.00086 0.00300 -3.13942 -3.12932 0.01993 0.00907 -3.12487 0.00237 3.14081 -3.13840 0.00004 -0.00354 3.14146 3.13051 -0.00767 -0.00214 3.13604 -3.14060 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000029 0.007255 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151914e-06 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 8 14 15 3 4 12 20 5 21 22 6 23 24 7 10 7 25 26 11 9 10 11 13 27 28 29 30 31 14 16 17 32 33 34 18 35 19 36 19 37 38 1.4103 1.4088 1.4594 1.547 1.5466 1.5426 1.1112 1.5284 1.1122 1.108 1.5438 1.1074 1.1097 1.4337 1.4165 1.5291 1.1108 1.1074 1.4147 1.437 1.4076 1.4105 1.4582 1.0965 1.0973 1.1076 1.1066 1.1059 1.4404 1.4135 1.4116 1.1079 1.1031 1.1034 1.4118 1.0959 1.4128 1.0951 1.4228 1.0954 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 14 3 3 3 4 4 12 2 2 2 5 5 21 2 2 2 6 6 23 3 3 7 4 4 4 7 7 25 5 5 6 1 1 9 8 8 11 5 5 8 7 7 9 2 2 2 29 29 30 9 9 14 1 1 13 1 1 1 32 32 33 13 13 18 14 14 19 16 16 19 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 15 15 4 12 20 12 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 10 10 7 25 26 25 26 26 6 11 11 9 10 10 11 13 13 8 27 27 9 28 28 29 30 31 30 31 31 14 16 16 13 17 17 32 33 34 33 34 34 18 35 35 19 36 36 19 37 37 18 38 38 108.5929 125.5849 125.7458 108.8521 111.1322 108.406 112.0195 107.7051 108.6032 114.1137 107.8779 109.9909 108.9092 109.6302 105.9811 110.7589 110.2533 108.8351 109.7339 110.1002 107.0846 121.0768 118.6406 120.2598 113.3196 108.4944 110.2571 108.8876 109.5779 106.0295 120.9435 119.7778 119.2609 108.9492 129.7483 121.302 118.8965 106.8196 134.2839 119.1708 119.3451 121.4815 120.5897 119.2347 120.1755 110.6667 111.4858 111.223 107.7031 107.749 107.8495 106.7532 133.8428 119.404 108.8714 129.3924 121.7357 112.0931 109.8683 109.8936 108.566 108.5654 107.7408 119.1591 120.5579 120.283 117.7201 121.8682 120.4104 120.6787 119.8793 119.4417 121.3002 119.2658 119.4337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 15 15 8 8 15 15 8 8 8 14 14 14 4 4 4 12 12 12 20 20 20 3 3 3 12 12 12 20 20 20 3 3 3 4 4 4 20 20 20 2 2 21 21 22 22 2 2 2 23 23 23 24 24 24 3 3 10 10 3 3 7 7 4 4 25 25 26 26 5 5 6 6 1 1 10 10 1 1 9 9 8 8 13 13 8 8 11 11 9 9 16 16 9 9 14 14 1 1 13 13 13 13 35 35 14 14 36 36 16 16 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 9 10 13 17 13 17 32 33 34 32 33 34 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 7 10 7 10 7 10 7 25 26 7 25 26 7 25 26 6 11 6 11 8 27 8 27 5 11 5 11 5 11 9 28 9 28 11 13 11 13 5 27 5 27 7 28 7 28 14 16 14 16 1 17 1 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -1.1733 179.0858 -178.138 2.121 1.1695 -179.0797 178.1281 -2.1211 86.8379 -152.3607 -33.9801 -89.6169 31.1844 149.5651 48.0883 -73.0731 171.7646 171.9169 50.7555 -64.4068 -68.8034 170.0352 54.873 -63.3973 174.951 57.7749 173.3029 51.6512 -65.5249 53.9406 -67.7111 175.1128 -63.1292 56.7217 177.135 58.8759 178.7269 -60.8599 177.709 -62.44 57.9733 -19.2943 162.44 101.2935 -76.9722 -143.1649 38.5694 48.3919 -72.6653 171.625 170.3483 49.2911 -66.4186 -72.03 166.9128 51.2031 3.8733 -177.6721 -177.8889 0.5657 178.0945 -1.3349 -0.1859 -179.6152 -18.5282 163.0094 102.3073 -76.1552 -142.1342 39.4033 -0.4077 179.6885 178.0729 -1.8309 -179.2595 0.717 0.5074 -179.5161 179.3612 -1.2221 -0.3521 179.0647 -0.1188 179.7841 179.9126 -0.1845 -0.0038 -179.9606 179.9674 0.0107 -0.711 179.5154 179.2531 -0.5204 -179.8633 0.0736 0.1842 -179.8788 -179.2048 1.2089 0.518 -179.0683 0.1278 179.952 -179.8093 0.0149 -0.1966 179.9812 179.396 -0.4262 -0.1243 179.6977 -179.9492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 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5.035381 7.191656 7.392867 6.001363 6.426648 1.105900 8.847057 9.423692 9.069678 9.834463 10.831282 11.183050 11.625918 2.509637 3.735116 3.825427 2.573896 3.249845 4.347805 4.950506 6.175126 6.893788 1.787917 1.788208 0.000000 2.138568 7.312186 5.831109 7.733268 4.922822 7.223099 5.726798 3.084108 4.244144 3.553126 5.437109 8.314287 4.254640 3.103300 1.107860 5.463611 3.585383 5.740844 4.950641 7.599602 5.827644 5.725448 8.833431 7.612040 7.796569 7.689861 3.241712 6.362913 8.327767 8.273226 9.338406 0.000000 2.107354 7.955338 6.582922 8.434528 5.536481 7.719644 6.199203 3.398323 4.389273 4.150549 5.712634 9.083170 4.080018 2.723104 1.103082 5.154249 2.853325 5.210446 4.243116 7.999544 6.853524 6.365615 9.489801 8.526593 8.069862 8.239112 3.970153 6.556880 9.294137 8.986138 10.039724 1.795089 0.000000 2.107908 6.489006 5.065893 7.170175 4.269747 6.697253 5.235811 2.733169 4.081685 2.880215 5.149074 7.491923 4.385986 3.390254 1.103394 5.713047 4.133009 6.171731 5.509242 6.569399 5.336955 4.712087 8.226876 7.277199 7.078003 7.374200 2.386801 6.157271 7.712947 7.307315 8.479049 1.795336 1.782139 0.000000 4.502700 7.635062 7.120878 7.005325 5.631803 5.551087 4.714656 4.295540 2.982713 5.462250 3.303925 9.145735 2.184967 3.464737 5.906640 1.095860 3.972893 2.180499 3.456405 7.600317 7.564173 7.726774 7.692775 7.200261 5.701453 5.274855 6.444062 2.833506 9.403223 9.707268 9.665559 6.382546 6.163162 6.557459 0.000000 2.888245 9.209547 7.969073 9.334824 6.648281 8.331600 6.855515 4.215918 4.520361 5.438811 5.921478 10.507490 3.491755 2.196388 2.960218 3.972089 1.095126 3.462638 2.182082 9.258088 8.234425 8.014730 10.349231 9.389578 8.672053 8.582400 5.654093 6.452718 10.686625 10.609706 11.392510 3.286509 2.356306 3.953932 5.067867 0.000000 5.294785 9.884219 9.162880 9.392490 7.635583 7.980671 6.973321 5.728336 4.793738 7.097428 5.573318 11.386772 3.431232 3.903935 6.389089 2.175782 3.454558 1.095392 2.180871 9.838824 9.556272 9.624680 10.144440 9.534057 8.133986 7.755306 7.892574 5.299507 11.622154 11.846349 11.992785 6.803407 6.248560 7.260844 2.510144 4.354531 0.000000 4.699082 10.518315 9.494015 10.337344 8.021657 9.089564 7.793881 5.691982 5.348044 7.081329 6.549337 11.945365 3.922324 3.413419 5.278262 3.448872 2.170442 2.181246 1.095954 10.509307 9.818608 9.732874 11.243191 10.424900 9.333412 9.091184 7.580719 6.677726 12.149949 12.214916 12.711808 5.607531 4.794241 6.255626 4.352021 2.502905 2.499748 0.000000 1.0163754 0.1936678 0.1641454 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10270 LenP2D= 33370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.30D-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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.724235590496 -750.815833435606 -0.091597845109 -751.001701629364 -0.185868193759 -750.526840226054 0.474861403311 -751.017561060653 -0.490720834599 -751.069930234142 -0.052369173489 -751.070206475563 -0.000276241421 -751.070222620579 -0.000016145016 -751.070227046304 -0.000004425725 -751.070389658223 -0.000162611919 -751.070389824956 -0.000000166733 -751.070389899428 -0.000000074472 -751.070390103498 -0.000000204070 -751.070390112115 -0.000000008617 -751.070390112319 -0.000000000204 -751.070390112389 -0.000000000070 -751.070390112384 0.000000000005 -751.070390112 17 7.476682694702e+02 -4.422791662736e+03 1.584486144404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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. -2.85194966e-01 -7.35928907e-01 -2.37806598e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000816328 -0.001086559 -0.000557793 -0.003057821 -0.001743361 -0.000980965 -0.007999687 -0.002853085 0.000913127 -0.001716927 0.002198306 0.002378671 -0.002538720 -0.001731697 0.000764934 -0.005645933 0.011211814 -0.000173102 -0.002985396 0.003640094 -0.001022872 0.013149685 0.001179896 0.001022215 0.008607911 -0.008692053 0.000039789 0.011016794 -0.000890340 0.000479685 0.003678266 0.001275357 -0.000198361 -0.001585631 -0.000053213 0.004036856 -0.005435228 -0.012918759 -0.000342804 -0.012801744 -0.000705787 0.001246575 -0.000466293 0.002704907 0.000049245 -0.003974348 0.007446363 0.000022543 -0.006793968 -0.009413005 -0.000001209 0.007814030 0.008130164 0.000130423 0.012637556 0.002962982 0.000008956 0.000255705 0.000425124 -0.004675480 -0.003284697 0.001032792 -0.000189363 0.000800301 -0.000165642 -0.000013559 -0.001342459 0.000859370 0.001411793 0.000528791 -0.002738985 -0.001497605 -0.002062712 0.000117242 -0.000434899 0.001245159 -0.000255736 0.001183095 -0.003233252 -0.007504968 -0.000163895 -0.001184406 0.005999299 -0.000073066 0.000831488 -0.000583098 -0.007681103 -0.001049825 -0.006864028 0.003353711 -0.004865603 0.004605898 0.002307485 0.000134748 -0.001343633 -0.001468346 -0.000629236 0.001540231 0.000202216 0.000283181 0.001456348 0.000210277 -0.001233256 0.005569533 -0.000005785 0.004131365 -0.006680404 -0.000245132 0.003548833 0.004440879 -0.000011021 0.004407002 -0.000572244 -0.000025236 0.013149685 0.004324423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.074854922622 -751.074907835106 -0.000052912484 -751.075065118490 -0.000157283384 -751.075063846757 0.000001271733 -751.075065869905 -0.000002023147 -751.075065872900 -0.000000002995 -751.075065929949 -0.000000057049 -751.075065932544 -0.000000002596 -751.075065932674 -0.000000000130 -751.075065932668 0.000000000006 -751.075065932679 -0.000000000011 -751.075065933 11 7.470932497300e+02 -4.402743013479e+03 1.574776280822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.038817 -9.938079 -9.934376 -9.931951 -9.903401 -9.900332 -9.900232 -9.898387 -9.897980 -9.897769 -9.897187 -9.896936 -9.894717 -9.892769 -9.892186 -9.890782 -9.889844 -9.885839 -9.879288 -0.898099 -0.775155 -0.763916 -0.738401 -0.705753 -0.691391 -0.673502 -0.654693 -0.651674 -0.618797 -0.604342 -0.564227 -0.552266 -0.532025 -0.518056 -0.511982 -0.489198 -0.459638 -0.450533 -0.437363 -0.414631 -0.412199 -0.401732 -0.390041 -0.388517 -0.384098 -0.379789 -0.376279 -0.364422 -0.357052 -0.350631 -0.348943 -0.342145 -0.329543 -0.327465 -0.317601 -0.308802 -0.296298 -0.293652 -0.291219 -0.275441 -0.266068 -0.264578 -0.262074 -0.236752 -0.215478 -0.181560 -0.167891 -0.051371 -0.022335 -0.001617 0.010122 0.074920 0.088257 0.088795 0.095920 0.099209 0.107176 0.111306 0.113879 0.126389 0.127156 0.132754 0.136277 0.138257 0.139256 0.143177 0.152909 0.155441 0.160257 0.172258 0.179471 0.181361 0.186896 0.190303 0.197469 0.202580 0.209777 0.215236 0.219660 0.226697 0.233814 0.235847 0.239771 0.249572 0.256537 0.259330 0.265102 0.269496 0.271906 0.283328 0.289237 0.292810 0.301992 0.308684 0.312144 0.315235 0.324104 0.326733 0.332164 0.341744 0.346748 0.353439 0.357932 0.364998 0.368977 0.374376 0.377945 0.385343 0.391625 0.397191 0.401058 0.411271 0.413274 0.415201 0.420966 0.432004 0.433494 0.436433 0.443969 0.449318 0.452331 0.466296 0.473757 0.484724 0.495237 0.504133 0.515369 0.521075 0.538230 0.551790 0.564071 0.580198 0.585239 0.599558 0.609970 0.612054 0.628712 0.637682 0.649392 0.655940 0.671664 0.705458 0.711460 0.722899 0.750278 0.780504 0.822805 0.837593 0.843942 0.863952 0.878098 0.910237 0.930682 0.943623 0.953158 0.959198 0.976966 0.985924 0.993852 1.000504 1.012537 1.038486 1.044676 1.057687 1.069136 1.080583 1.092439 1.105595 1.107666 1.123467 1.140466 1.156353 1.164470 1.171726 1.181589 1.184934 1.206794 1.228056 1.231626 1.256103 1.262445 1.301253 1.326473 1.389853 1.416930 1.470110 1.484216 1.507495 1.547621 22.305813 22.463804 22.527800 22.542622 22.569703 22.589827 22.617656 22.631231 22.640503 22.657111 22.686335 22.692590 22.704852 22.713413 22.760238 22.780039 22.798685 22.840801 31.557572 22.045432 15.957481 15.953382 15.952945 15.954956 15.952038 15.954983 15.956472 15.951528 15.955132 15.954616 15.959238 15.953374 15.953562 15.956205 15.956313 15.956900 15.957656 15.956870 1.806775 1.467713 1.533561 1.428239 1.481253 1.501309 1.618979 1.599077 1.521794 1.618851 1.518796 1.500015 1.477992 1.448265 1.479107 1.428096 1.279910 1.287566 1.361478 1.217718 1.033016 1.335084 1.251418 1.169801 1.212093 1.026435 1.229384 1.429150 1.149534 1.136290 1.268417 1.147396 1.073489 1.276073 1.327934 1.140306 1.350450 1.063088 1.454513 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15910 0.83110 0.81388 0.72497 0.96272 0.96000 1.18095 0.12483 0.06346 0.42412 1.17433 0.81417 0.72254 0.54520 0.85585 0.85761 0.89785 -0.00016 0.01537 0.14388 1.17426 0.81411 0.72086 0.67730 0.86630 0.89499 0.91317 0.09641 0.19369 0.22138 1.17430 0.81421 0.72169 0.63903 0.87951 0.87771 0.89870 0.13288 0.11074 0.18824 1.17439 0.81384 0.75040 0.45153 0.90336 0.90895 0.76521 -0.11798 -0.20535 0.20458 1.17425 0.81416 0.72058 0.66390 0.86645 0.89343 0.91600 0.10912 0.19456 0.21676 1.17436 0.81385 0.74703 0.44324 0.90837 0.89723 0.78282 -0.09989 -0.18101 0.21870 1.17433 0.81380 0.75853 0.33734 0.87241 0.90162 0.81971 -0.05289 -0.06391 0.20798 1.17426 0.81376 0.74582 0.45798 0.91713 0.90384 0.81657 -0.11033 -0.13226 0.22548 1.17427 0.81400 0.73746 0.57868 0.90797 0.93086 0.81136 0.12100 0.22760 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0.25475 0.51627 0.26312 0.51633 0.26377 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.245136 -0.026638 -0.572478 -0.437017 0.351080 -0.569219 0.295312 0.231095 0.187746 -0.583270 -0.594643 -0.747293 0.188370 0.236194 -0.649782 -0.403389 -0.382528 -0.258284 -0.229749 0.213073 0.209091 0.217772 0.202083 0.204782 0.215583 0.221157 0.236747 0.238834 0.207945 0.212414 0.218671 0.237993 0.234805 0.236081 0.232854 0.229234 0.220608 0.219900 0.00000 -2.97949058e-01 -7.37824051e-01 2.22010198e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7573 -1.8754 0.0056 2.0225 -104.8184 -97.5146 -118.4961 -4.8734 -0.4747 0.2719 2.1246 9.4284 -11.5530 -4.8734 -0.4747 0.2719 63.6223 -7.1657 -1.3532 34.6683 -3.8100 3.0982 -3.6823 -1.3876 1.3780 -0.4930 -7069.5449 -1356.9751 -180.3680 -36.2047 -21.1349 -4.2048 -4.2492 -1.1342 5.7799 -1374.2410 -1317.3316 -287.6278 4.6079 -6.7051 -7.2327 0 -751.0750659 3.87E-9 6.272E-5 1.579587,7.0098063,-8.5893933,-3.6232896,-0.3529171,0.2021428 C01 [X(C18H19N1)] -0.2979491 -0.7378241 0.0022201 @ 0.000011174 0.000056024 -0.000267655 -0.000023978 0.000015974 -0.000079817 0.000072297 0.000120784 0.000010273 0.000027760 -0.000048308 0.000093400 -0.000046039 0.000177813 -0.000000336 0.000048652 -0.000173133 -0.000058210 -0.000152853 -0.000103748 0.000025356 -0.000006085 -0.000065623 0.000152358 0.000105692 -0.000039152 -0.000020813 -0.000086485 -0.000078948 -0.000023287 0.000003644 0.000132953 -0.000008996 0.000099039 0.000017041 -0.000038054 -0.000106556 0.000074867 -0.000023684 0.000045041 -0.000153997 0.000158109 0.000007006 -0.000022568 0.000056631 -0.000048564 0.000029723 -0.000029903 0.000071495 0.000019793 -0.000003912 0.000100779 0.000037053 0.000003448 -0.000018051 0.000026150 -0.000002556 0.000004191 -0.000008783 0.000014005 0.000016570 -0.000067955 0.000005440 -0.000068488 -0.000028296 0.000016179 -0.000033057 -0.000006957 -0.000025063 -0.000034661 0.000022347 -0.000018703 0.000001894 0.000062908 0.000017942 -0.000023830 0.000054157 0.000012629 0.000101958 -0.000012374 0.000006362 0.000055995 -0.000019031 -0.000011382 -0.000019624 -0.000016713 0.000024113 -0.000035321 -0.000024555 0.000022482 -0.000029333 -0.000007057 0.000018547 0.000007818 -0.000030219 -0.000001542 0.000015728 0.000026242 -0.000001640 -0.000012925 0.000021105 0.000001834 -0.000035222 0.000008330 -0.000003307 -0.000052664 -0.000035643 0.000002943 0.000016240 0.000005037 -0.000010402 0.000020766 0.000034760 -0.000012792 230.19929999999988 AuxInfo=1/0/N:12,15,18,19,16,17,4,6,3,11,10,2,7,5,13,9,14,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s8;s5s8;s7s9;s2;s9;s1s13;s1;s13;s14;s16;s17s18;s2;s3;s3;s4;s4;s6;s6;s10;s11;s12;s12;s12;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000273809 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:12,15,18,19,16,17,4,6,3,11,10,2,7,5,13,9,14,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s8;s5s8;s7s9;s2;s9;s1s13;s1;s13;s14;s16;s17s18;s2;s3;s3;s4;s4;s6;s6;s10;s11;s12;s12;s12;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2603.inp" -scrdir="/scratch/" chk=000273809-Freq.chk nprocshared=4 mem=3GB #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 000273809 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000064 0.008884 0.002892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.578860e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.7984280466 228 532 228 67 67 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 38 38 38 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 0 230.19929999999988 AuxInfo=1/0/N:12,15,18,19,16,17,4,6,3,11,10,2,7,5,13,9,14,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s8;s5s8;s7s9;s2;s9;s1s13;s1;s13;s14;s16;s17s18;s2;s3;s3;s4;s4;s6;s6;s10;s11;s12;s12;s12;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.345893 0.000000 5.081861 1.546953 0.000000 6.582064 1.546582 2.516173 0.000000 3.792956 2.580901 1.528416 2.914692 0.000000 5.744324 2.543158 3.010181 1.543778 2.578368 0.000000 4.218735 2.939620 2.579483 2.567142 1.433689 1.529075 0.000000 1.410278 5.002352 3.826754 5.176758 2.435501 4.353679 2.825096 0.000000 2.317315 5.216456 4.372503 5.007500 2.844665 3.845126 2.453921 1.436979 0.000000 2.551269 3.866303 2.533379 4.323581 1.416513 3.876942 2.471586 1.407629 2.479546 0.000000 3.638227 4.346856 3.871729 3.859776 2.464011 2.540477 1.414678 2.452208 1.410508 2.850111 0.000000 7.620612 1.542552 2.548161 2.561303 3.928125 3.920383 4.436156 6.334221 6.680269 5.076114 5.850590 0.000000 2.317775 6.671964 5.795429 6.421623 4.272884 5.179811 3.876699 2.324636 1.458207 3.669037 2.643501 8.136521 0.000000 1.408779 7.224768 6.112126 7.224298 4.679080 6.155226 4.704803 2.289208 2.326371 3.668648 3.725184 8.602425 1.440400 0.000000 1.459417 6.991107 5.579097 7.462358 4.566846 6.837295 5.318914 2.552280 3.729911 3.161595 4.971713 8.092319 3.731716 2.552791 0.000000 3.644827 7.713862 6.997606 7.266523 5.471915 5.889654 4.809004 3.725115 2.641969 5.032001 3.422189 9.212737 1.413536 2.464163 4.982069 0.000000 2.549744 8.632756 7.496935 8.624782 6.083248 7.521947 6.096703 3.671315 3.676969 5.015628 5.040619 10.001409 2.491228 1.411564 3.158843 2.877070 0.000000 4.200224 9.036657 8.225589 8.649804 6.699927 7.292649 6.162373 4.684947 3.860184 6.071559 4.800538 10.523645 2.436409 2.808706 5.305115 1.411834 2.471553 0.000000 3.774946 9.434893 8.436273 9.242523 6.951581 7.996953 6.698282 4.659257 4.254102 6.060469 5.456715 10.870025 2.826502 2.417353 4.556784 2.463180 1.412754 1.422751 0.000000 6.447176 1.111202 2.171028 2.161476 2.890654 2.705286 3.118931 5.133052 5.286653 4.093436 4.418052 2.169762 6.700131 7.277151 7.124529 7.699186 8.665884 9.012781 9.433213 0.000000 5.396276 2.164825 1.112216 2.839658 2.162146 3.558500 3.167345 4.219796 4.827566 2.942197 4.389945 2.690594 6.206241 6.456499 5.786900 7.416170 7.809696 8.612326 8.778468 3.073237 0.000000 5.159769 2.189251 1.108045 3.482260 2.168343 3.954672 3.409062 4.070039 4.864063 2.694496 4.584787 2.831928 6.214190 6.327698 5.416092 7.494062 7.661429 8.641262 8.709524 2.472956 1.772961 0.000000 7.626856 2.191834 3.486664 1.107438 3.979439 2.182704 3.508534 6.217049 5.944966 5.395188 4.701447 2.751773 7.324614 8.210782 8.536473 8.063919 9.602422 9.467081 10.148636 2.551280 3.800012 4.344362 0.000000 6.669220 2.175227 2.718297 1.109732 3.148290 2.189125 2.925405 5.305231 5.191201 4.450177 4.132588 2.840747 6.572845 7.326641 7.499157 7.429775 8.706700 8.784462 9.342598 3.077236 2.592051 3.769240 1.783260 0.000000 6.158077 2.875396 3.570378 2.169107 3.172154 1.110790 2.161381 4.809575 4.231869 4.400389 2.943472 4.229792 5.487384 6.504915 7.273730 6.104000 7.840042 7.496212 8.252878 2.595107 4.325951 4.328925 2.432510 3.085678 0.000000 6.178560 3.502974 3.946195 2.189364 3.403199 1.107371 2.167745 4.845814 4.088534 4.587557 2.708926 4.740832 5.271740 6.395106 7.372014 5.768790 7.699706 7.173864 8.016854 3.758899 4.303079 4.957206 2.567985 2.477514 1.771846 0.000000 2.885928 4.200722 2.714116 4.934884 2.175105 4.751579 3.460760 2.189909 3.480420 1.096473 3.946461 5.165356 4.512386 4.211012 2.958418 5.914920 5.434937 6.830364 6.625893 4.464969 2.964919 2.496018 5.998140 5.002851 5.267330 5.527605 0.000000 4.496647 4.965392 4.749816 4.204357 3.455164 2.724368 2.172972 3.453464 2.179383 3.947405 1.097342 6.457260 2.981755 4.295578 5.898188 3.298900 5.472915 4.708525 5.618020 4.982588 5.255809 5.530894 4.860521 4.502023 2.968514 2.516448 5.043702 0.000000 7.820566 2.193691 2.830234 2.812535 4.205790 4.272019 4.743065 6.558858 6.932670 5.298263 6.133481 1.107615 8.374941 8.813806 8.250972 9.457435 10.200520 10.755206 11.081990 3.098210 2.514781 3.251008 3.061622 2.642501 4.807716 4.932934 5.342267 6.745381 0.000000 7.734176 2.203255 2.790989 3.529453 4.265639 4.738695 5.024668 6.545059 7.082474 5.206529 6.415115 1.106560 8.515162 8.827121 8.031371 9.675900 10.197280 10.933573 11.161599 2.542960 2.984615 2.624425 3.790472 3.837245 4.964415 5.655198 5.087841 7.125363 1.787927 0.000000 8.517519 2.199445 3.516965 2.836045 4.765715 4.219947 5.035380 7.191656 7.392867 6.001364 6.426648 1.105899 8.847057 9.423693 9.069678 9.834463 10.831283 11.183050 11.625918 2.509638 3.735116 3.825427 2.573896 3.249845 4.347805 4.950506 6.175126 6.893788 1.787917 1.788208 0.000000 2.138567 7.312186 5.831108 7.733267 4.922823 7.223099 5.726797 3.084108 4.244143 3.553126 5.437109 8.314287 4.254640 3.103300 1.107860 5.463611 3.585383 5.740843 4.950640 7.599601 5.827644 5.725448 8.833431 7.612040 7.796569 7.689861 3.241711 6.362912 8.327766 8.273225 9.338406 0.000000 2.107353 7.955338 6.582921 8.434528 5.536481 7.719644 6.199203 3.398324 4.389272 4.150549 5.712633 9.083171 4.080018 2.723103 1.103082 5.154249 2.853326 5.210445 4.243115 7.999543 6.853524 6.365615 9.489801 8.526594 8.069862 8.239112 3.970153 6.556880 9.294136 8.986137 10.039724 1.795089 0.000000 2.107908 6.489007 5.065894 7.170176 4.269749 6.697253 5.235812 2.733170 4.081685 2.880216 5.149074 7.491924 4.385987 3.390255 1.103394 5.713047 4.133010 6.171731 5.509242 6.569399 5.336956 4.712088 8.226876 7.277200 7.078004 7.374201 2.386802 6.157271 7.712948 7.307315 8.479050 1.795335 1.782139 0.000000 4.502700 7.635062 7.120878 7.005325 5.631803 5.551087 4.714656 4.295540 2.982713 5.462250 3.303924 9.145735 2.184967 3.464737 5.906640 1.095860 3.972893 2.180499 3.456405 7.600316 7.564173 7.726774 7.692775 7.200261 5.701453 5.274854 6.444063 2.833506 9.403222 9.707267 9.665559 6.382546 6.163162 6.557460 0.000000 2.888246 9.209548 7.969073 9.334824 6.648282 8.331601 6.855516 4.215920 4.520361 5.438812 5.921478 10.507491 3.491756 2.196388 2.960218 3.972089 1.095127 3.462638 2.182081 9.258088 8.234426 8.014731 10.349231 9.389579 8.672054 8.582401 5.654093 6.452718 10.686625 10.609706 11.392510 3.286509 2.356307 3.953932 5.067867 0.000000 5.294785 9.884219 9.162880 9.392489 7.635583 7.980671 6.973321 5.728336 4.793737 7.097428 5.573318 11.386772 3.431231 3.903934 6.389089 2.175782 3.454558 1.095392 2.180872 9.838823 9.556271 9.624680 10.144440 9.534057 8.133986 7.755305 7.892574 5.299507 11.622153 11.846348 11.992785 6.803407 6.248560 7.260844 2.510144 4.354531 0.000000 4.699082 10.518315 9.494015 10.337344 8.021657 9.089564 7.793881 5.691983 5.348044 7.081329 6.549337 11.945365 3.922324 3.413419 5.278262 3.448872 2.170441 2.181246 1.095954 10.509306 9.818608 9.732874 11.243191 10.424901 9.333413 9.091184 7.580719 6.677726 12.149949 12.214916 12.711808 5.607531 4.794241 6.255625 4.352021 2.502905 2.499749 0.000000 C18H19N 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 0 230.19929999999988 AuxInfo=1/0/N:12,15,18,19,16,17,4,6,3,11,10,2,7,5,13,9,14,8,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:38NCCCC3CC3C3C3C3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1;s8;s5s8;s7s9;s2;s9;s1s13;s1;s13;s14;s16;s17s18;s2;s3;s3;s4;s4;s6;s6;s10;s11;s12;s12;s12;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0163755 0.1936678 0.1641454 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= 11628 NPrTT= 59109 LenC2= 10270 LenP2D= 33370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.30D-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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -750.751347892114 -750.840625654526 -0.089277762412 -751.012517925201 -0.171892270675 -750.564717850913 0.447800074288 -751.024251092893 -0.459533241980 -751.074659348777 -0.050408255884 -751.074899402195 -0.000240053418 -751.074913102215 -0.000013700020 -751.074917654831 -0.000004552617 -751.075078610521 -0.000160955690 -751.075078922542 -0.000000312021 -751.075078876652 0.000000045890 -751.075079129045 -0.000000252394 -751.075079141860 -0.000000012815 -751.075079142191 -0.000000000331 -751.075079142310 -0.000000000119 -751.075079142301 0.000000000009 -751.075079142 17 7.470931987480e+02 -4.402742982194e+03 1.574776276257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790259. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 7.42D+02 1.94D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.37D+02 1.83D+00. 114 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.53D-01 7.63D-02. 114 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.22D-04 9.71D-04. 65 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.65D-08 1.12D-05. 8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.93D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.24D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 531 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.862 -9.396 203.546 -0.462 1.861 102.747 568.816 -19.323 423.170 -1.159 5.032 172.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.300S 2018-03-12T23:08:22.000+01:00 -14.03882 -9.93808 -9.93438 -9.93195 -9.90340 -9.90033 -9.90023 -9.89839 -9.89798 -9.89777 -9.89719 -9.89694 -9.89472 -9.89277 -9.89219 -9.89078 -9.88985 -9.88584 -9.87929 -0.89810 -0.77516 -0.76392 -0.73840 -0.70575 -0.69139 -0.67350 -0.65469 -0.65167 -0.61880 -0.60434 -0.56423 -0.55227 -0.53203 -0.51806 -0.51198 -0.48920 -0.45964 -0.45053 -0.43736 -0.41463 -0.41220 -0.40173 -0.39004 -0.38852 -0.38410 -0.37979 -0.37628 -0.36442 -0.35705 -0.35063 -0.34894 -0.34215 -0.32954 -0.32746 -0.31760 -0.30880 -0.29630 -0.29365 -0.29122 -0.27544 -0.26607 -0.26458 -0.26207 -0.23675 -0.21548 -0.18156 -0.16789 -0.05137 -0.02233 -0.00162 0.01012 0.07492 0.08826 0.08879 0.09592 0.09921 0.10718 0.11131 0.11388 0.12639 0.12716 0.13275 0.13628 0.13826 0.13926 0.14318 0.15291 0.15544 0.16026 0.17226 0.17947 0.18136 0.18690 0.19030 0.19747 0.20258 0.20978 0.21524 0.21966 0.22670 0.23382 0.23584 0.23977 0.24957 0.25654 0.25933 0.26510 0.26950 0.27190 0.28333 0.28924 0.29281 0.30200 0.30868 0.31214 0.31524 0.32410 0.32673 0.33216 0.34174 0.34675 0.35344 0.35793 0.36500 0.36898 0.37437 0.37794 0.38534 0.39162 0.39719 0.40106 0.41127 0.41327 0.41520 0.42097 0.43200 0.43350 0.43643 0.44397 0.44932 0.45233 0.46629 0.47376 0.48472 0.49524 0.50413 0.51537 0.52107 0.53823 0.55179 0.56407 0.58019 0.58524 0.59956 0.60997 0.61205 0.62871 0.63768 0.64939 0.65593 0.67166 0.70546 0.71146 0.72290 0.75028 0.78050 0.82280 0.83759 0.84394 0.86395 0.87810 0.91024 0.93068 0.94362 0.95316 0.95920 0.97697 0.98593 0.99385 1.00050 1.01254 1.03850 1.04468 1.05769 1.06913 1.08058 1.09244 1.10560 1.10767 1.12347 1.14047 1.15635 1.16447 1.17173 1.18159 1.18493 1.20680 1.22806 1.23163 1.25611 1.26244 1.30126 1.32647 1.38985 1.41693 1.47011 1.48422 1.50750 1.54762 22.30581 22.46380 22.52780 22.54262 22.56970 22.58983 22.61765 22.63123 22.64050 22.65711 22.68633 22.69259 22.70485 22.71341 22.76024 22.78004 22.79869 22.84080 31.55757 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.245135 -0.026719 -0.572430 -0.437015 0.351074 -0.569207 0.295307 0.231057 0.187769 -0.583276 -0.594651 -0.747272 0.188398 0.236173 -0.649773 -0.403386 -0.382522 -0.258287 -0.229751 0.213093 0.209087 0.217769 0.202089 0.204788 0.215585 0.221156 0.236750 0.238835 0.207945 0.212410 0.218670 0.237991 0.234805 0.236080 0.232852 0.229231 0.220609 0.219900 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 N C C C C C C C C C C C C C C C C C C -0.245135 0.186373 -0.145574 -0.030137 0.351074 -0.132465 0.295307 0.231057 0.187769 -0.346526 -0.355816 -0.108246 0.188398 0.236173 0.059103 -0.170534 -0.153291 -0.037678 -0.009851 0.00000 -2.90997130e-01 7.40598514e-01 -1.33451785e-03 3.32862464e+02 -9.39622397e+00 2.03545590e+02 -4.62067709e-01 1.86149009e+00 1.02747174e+02 -6.7111 -0.0005 0.0006 0.0007 2.0400 10.6220 46.3479 48.6351 76.1482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2812 48.2043 76.1190 101.6438 123.7937 131.2744 180.8259 209.8069 216.8936 222.1649 238.0501 263.8034 309.5754 337.3390 349.5164 370.4412 421.5000 435.0722 443.0785 451.2586 488.4645 542.2070 570.9219 575.5518 586.4505 636.2748 641.0265 689.8973 724.7376 729.7400 740.9368 751.3834 772.4066 799.1697 836.4036 845.4409 850.0219 885.9724 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