Gaussian 09 GINC-KIMIK2068 CBGUSER 000276488 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 214.1552999999999 0 1 AuxInfo=1/0/N:9,15,17,7,8,13,14,5,6,10,11,12,16,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s2s3s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14839.inp" -scrdir="/scratch/" chk=000276488.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 000276488 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 4 30 16 16 35 36 5 6 10 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 28 29 12 13 14 16 15 31 17 32 17 33 34 1.4276 0.997 1.2259 1.3935 1.0036 1.0086 1.5415 1.5465 1.5657 1.5342 1.1084 1.1036 1.5332 1.1045 1.1069 1.5341 1.1108 1.1042 1.5345 1.1045 1.1102 1.1056 1.1055 1.4984 1.1099 1.1074 1.4084 1.4082 1.4049 1.4919 1.393 1.0894 1.3929 1.0906 1.4016 1.0903 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 16 35 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 11 11 28 10 10 12 11 11 14 11 11 15 12 12 17 13 13 17 2 2 3 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 35 36 36 5 6 10 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 16 16 15 31 31 17 32 32 17 33 33 3 12 12 15 34 34 111.3546 123.1745 119.9202 116.8917 104.4123 109.9875 109.8209 112.5752 111.4862 108.5005 111.5319 108.7026 109.8548 109.0812 110.2268 107.3337 111.2616 109.8862 109.6477 109.9355 109.4216 106.5743 111.563 108.6203 109.969 109.4535 110.4525 106.6401 111.2992 109.9998 108.9335 110.4315 109.4423 106.6088 110.2012 110.2184 109.969 110.1909 109.9774 106.2105 112.765 108.6785 109.0832 110.592 110.6504 104.7409 121.6848 119.6441 118.6653 120.2902 120.7506 118.9398 120.7164 119.4796 119.7983 120.3596 119.8423 119.7933 120.3005 119.9399 119.7588 118.628 125.5246 115.8431 119.6265 120.2773 120.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 35 35 36 36 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 10 10 13 13 10 10 12 12 11 11 16 16 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 33 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 5 6 10 2 12 2 12 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 28 29 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 12 13 14 16 14 16 15 31 15 31 17 32 17 32 2 3 2 3 17 33 17 33 15 34 15 34 14 34 14 34 174.685 -64.3011 55.0403 -177.4429 1.8433 1.1717 -179.5421 67.8447 -52.4598 -169.6323 -51.4335 -171.738 71.0895 -173.6394 66.0562 -51.1163 -64.0554 173.9516 57.1282 51.924 -70.069 173.1076 175.8003 53.8073 -63.0162 39.2234 -83.7669 162.5818 -76.0039 161.0058 47.3546 159.4714 36.4811 -77.1701 54.371 -66.3617 177.2832 174.4527 53.7201 -62.635 -67.9384 171.3289 54.9738 -55.2773 -178.0034 65.4818 66.6871 -56.0389 -172.5537 -176.5931 60.6809 -55.8339 -57.6823 64.1501 -179.0837 62.562 -175.6056 -58.8393 179.6819 -58.4857 58.2806 58.1861 -63.6626 179.5824 -179.3364 58.8149 -57.9401 -62.2738 175.8775 59.1226 -96.6774 84.2097 25.2393 -153.8736 140.8389 -38.274 178.4038 0.0226 -2.4749 179.1439 -178.9368 0.1867 1.9235 -178.953 1.5229 -177.6767 179.9331 0.7336 53.2186 -126.0116 -125.1841 55.5857 -0.4008 179.2846 -179.5215 0.1638 0.0354 -179.6035 179.2353 -0.4035 -0.5968 179.0427 179.7173 -0.6432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9123 LenP2D= 30165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.08D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00464 0.00495 0.00587 0.01028 0.01232 0.01501 0.01678 0.01757 0.01788 0.01843 0.01901 0.02012 0.02070 0.02098 0.02109 0.02123 0.02135 0.02146 0.03690 0.03904 0.04149 0.04258 0.04603 0.04786 0.04830 0.04862 0.04950 0.05211 0.05498 0.05682 0.05860 0.06230 0.07314 0.07953 0.08016 0.08060 0.08096 0.08195 0.08345 0.08471 0.09678 0.10099 0.11957 0.12028 0.13778 0.14288 0.15313 0.15759 0.15839 0.15995 0.16000 0.16004 0.16098 0.17511 0.20180 0.21780 0.22039 0.22399 0.23269 0.24501 0.24722 0.25799 0.26877 0.27559 0.27788 0.28327 0.28567 0.28913 0.29232 0.29478 0.31954 0.32514 0.32609 0.32760 0.32850 0.32899 0.33012 0.33078 0.33133 0.33193 0.33216 0.33240 0.33378 0.34757 0.34785 0.34858 0.35052 0.35708 0.39549 0.41066 0.41681 0.44144 0.44944 0.45275 0.46031 0.46474 0.47029 0.47318 0.49032 0.78696 0.90384 RFO step: Lambda=-6.00282599D-07. 1 2 3 0.00157384 0.00000122 0.00000000 0.00000063 0.00000013 0.00000013 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 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 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 2.77384 1.90550 2.41627 2.61090 1.92406 1.92813 2.92521 2.94278 2.97837 2.92277 2.08878 2.09928 2.91979 2.09934 2.09464 2.92305 2.09022 2.09364 2.92315 2.09353 2.09161 2.10003 2.09302 2.86991 2.08980 2.09209 2.70346 2.68365 2.68888 2.84632 2.66475 2.07084 2.66167 2.07211 2.67130 2.07036 2.06954 1.89886 2.12649 2.06451 2.08816 1.84635 1.91657 1.93144 1.92400 1.96098 1.88462 1.94872 1.89997 1.90061 1.91703 1.91203 1.88425 1.95069 1.90674 1.89799 1.91341 1.92139 1.87184 1.94294 1.88934 1.91528 1.90781 1.92906 1.87780 1.94165 1.91746 1.89164 1.93016 1.90384 1.87749 1.92856 1.91050 1.92432 1.91016 1.92334 1.86585 2.01348 1.86782 1.87477 1.92593 1.90358 1.87275 2.15260 2.07950 2.05076 2.09759 2.12580 2.05979 2.13211 2.06574 2.08533 2.11346 2.08524 2.08354 2.09173 2.09332 2.09812 2.08970 2.17375 2.01972 2.08006 2.09846 2.10467 2.76397 -1.44327 0.63565 -3.00486 0.14135 0.04003 -3.09695 1.11142 -1.00794 -3.05824 -0.95960 -3.07896 1.15392 -3.06252 1.10131 -0.94900 -1.06939 3.09312 1.05536 0.95816 -1.16252 3.08291 3.10636 0.98568 -1.05207 0.89327 -1.25694 3.01984 -1.16629 2.96669 0.96029 2.99139 0.84118 -1.16522 0.98350 -1.11377 3.12468 3.09294 0.99566 -1.04907 -1.12338 3.06253 1.01780 -0.97600 -3.11922 1.11707 1.14082 -1.00240 -3.04930 -3.08721 1.05276 -0.99414 -0.98016 1.12473 -3.11061 1.10618 -3.07213 -1.02427 -3.11339 -1.00851 1.03934 0.97684 -1.12825 3.10787 3.11273 1.00765 -1.03942 -1.10899 3.06911 1.02204 -1.65273 1.51670 0.46640 -2.64735 2.51944 -0.59431 3.13573 -0.00993 -0.03327 3.10425 -3.13415 0.01113 0.03367 -3.10425 0.00774 -3.08674 -3.12994 0.05877 0.71846 -2.42800 -2.42712 0.70961 -0.00776 3.13032 3.13011 -0.01499 0.01896 -3.12048 3.11348 -0.02596 -0.01902 3.12041 3.12608 -0.01767 -0.00016 0.00003 0.00000 -0.00007 -0.00005 -0.00015 -0.00001 0.00008 -0.00009 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00007 -0.00001 -0.00012 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00006 -0.00002 -0.00009 -0.00002 -0.00002 -0.00021 -0.00003 0.00003 0.00000 0.00006 -0.00002 -0.00004 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00001 0.00007 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00008 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00003 0.00017 -0.00020 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00003 0.00003 0.00000 0.00008 0.00005 -0.00001 0.00002 0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00008 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00009 0.00008 0.00004 -0.00003 -0.00004 0.00006 0.00005 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 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0.00001 -0.00005 0.00004 -0.00017 0.00018 -0.00003 0.00010 0.00005 -0.00015 0.00050 -0.00049 0.00000 -0.00002 0.00005 -0.00003 -0.00175 -0.00152 -0.00132 -0.00111 -0.00127 0.00063 0.00047 0.00026 0.00017 0.00014 0.00011 0.00002 -0.00001 0.00020 0.00010 0.00007 -0.00071 -0.00053 -0.00063 -0.00033 -0.00015 -0.00024 -0.00082 -0.00064 -0.00074 0.00149 0.00060 0.00057 0.00142 0.00053 0.00050 0.00155 0.00066 0.00063 0.00016 0.00011 0.00002 0.00017 0.00012 0.00003 0.00016 0.00011 0.00002 0.00039 0.00034 0.00026 0.00037 0.00032 0.00023 0.00037 0.00032 0.00023 -0.00018 -0.00016 -0.00019 -0.00013 -0.00011 -0.00014 -0.00010 -0.00008 -0.00011 -0.00010 -0.00021 -0.00022 0.00011 -0.00001 -0.00001 0.00014 0.00002 0.00002 0.00050 -0.00105 0.00124 -0.00031 0.00167 0.00013 -0.00128 -0.00103 0.00025 0.00050 0.00112 0.00104 -0.00035 -0.00043 -0.00002 0.00047 -0.00026 0.00023 -0.00081 -0.00063 -0.00056 -0.00038 0.00022 -0.00011 0.00029 -0.00004 -0.00012 0.00049 -0.00060 0.00001 0.00002 -0.00059 0.00035 -0.00026 -0.00044 0.00007 0.00006 -0.00030 -0.00009 -0.00027 -0.00005 0.00031 -0.00018 -0.00007 0.00002 -0.00007 0.00002 -0.00003 -0.00012 -0.00019 -0.00003 0.00000 -0.00004 -0.00002 -0.00006 0.00000 -0.00005 0.00015 -0.00014 -0.00006 -0.00023 -0.00014 -0.00010 0.00012 -0.00007 -0.00003 -0.00013 -0.00005 -0.00020 -0.00006 -0.00004 -0.00099 -0.00037 0.00037 0.00018 0.00029 -0.00010 0.00009 0.00011 -0.00053 0.00014 -0.00004 -0.00007 0.00010 0.00012 -0.00012 0.00002 0.00005 0.00001 -0.00005 -0.00019 0.00009 0.00009 0.00005 0.00002 -0.00005 0.00002 -0.00012 0.00009 0.00003 0.00016 -0.00018 -0.00007 -0.00003 0.00008 0.00008 0.00009 -0.00017 -0.00008 0.00007 0.00001 -0.00027 0.00040 -0.00068 0.00061 -0.00022 0.00018 0.00017 0.00006 -0.00020 0.00032 -0.00001 -0.00031 0.00000 -0.00005 0.00005 -0.00020 0.00018 0.00000 0.00011 0.00005 -0.00016 0.00051 -0.00048 -0.00003 -0.00001 0.00005 -0.00003 -0.00113 -0.00089 -0.00071 -0.00144 -0.00142 0.00068 0.00070 0.00030 0.00022 0.00018 0.00019 0.00011 0.00007 0.00029 0.00021 0.00017 -0.00072 -0.00052 -0.00061 -0.00036 -0.00016 -0.00025 -0.00086 -0.00066 -0.00075 0.00112 0.00021 0.00014 0.00105 0.00014 0.00007 0.00115 0.00024 0.00017 0.00008 0.00001 -0.00008 0.00005 -0.00002 -0.00011 0.00006 0.00000 -0.00009 0.00040 0.00035 0.00027 0.00031 0.00027 0.00019 0.00036 0.00032 0.00023 -0.00017 -0.00016 -0.00019 -0.00010 -0.00009 -0.00012 -0.00005 -0.00004 -0.00007 -0.00008 -0.00019 -0.00019 0.00009 -0.00002 -0.00002 0.00014 0.00003 0.00003 0.00066 -0.00082 0.00146 -0.00001 0.00190 0.00043 -0.00125 -0.00101 0.00020 0.00044 0.00111 0.00104 -0.00028 -0.00036 -0.00003 0.00040 -0.00026 0.00017 -0.00034 -0.00036 -0.00010 -0.00012 0.00017 -0.00015 0.00025 -0.00008 -0.00008 0.00049 -0.00051 0.00006 0.00001 -0.00056 0.00034 -0.00023 2.77340 1.90557 2.41633 2.61061 1.92397 1.92786 2.92516 2.94309 2.97818 2.92270 2.08880 2.09922 2.91981 2.09931 2.09452 2.92286 2.09019 2.09364 2.92311 2.09351 2.09155 2.10004 2.09297 2.87006 2.08966 2.09204 2.70323 2.68351 2.68878 2.84645 2.66468 2.07081 2.66153 2.07206 2.67110 2.07030 2.06950 1.89787 2.12612 2.06488 2.08834 1.84664 1.91647 1.93153 1.92411 1.96045 1.88476 1.94868 1.89990 1.90071 1.91715 1.91191 1.88427 1.95074 1.90675 1.89794 1.91322 1.92148 1.87193 1.94299 1.88937 1.91523 1.90782 1.92894 1.87789 1.94168 1.91761 1.89147 1.93009 1.90381 1.87757 1.92864 1.91060 1.92416 1.91008 1.92341 1.86586 2.01321 1.86822 1.87409 1.92653 1.90336 1.87293 2.15277 2.07957 2.05056 2.09791 2.12579 2.05948 2.13211 2.06569 2.08538 2.11326 2.08542 2.08354 2.09184 2.09337 2.09797 2.09021 2.17327 2.01970 2.08005 2.09850 2.10463 2.76284 -1.44415 0.63494 -3.00630 0.13993 0.04071 -3.09625 1.11171 -1.00772 -3.05806 -0.95942 -3.07885 1.15400 -3.06224 1.10152 -0.94882 -1.07011 3.09260 1.05476 0.95780 -1.16268 3.08266 3.10550 0.98502 -1.05282 0.89439 -1.25673 3.01998 -1.16524 2.96683 0.96035 2.99254 0.84142 -1.16505 0.98358 -1.11376 3.12460 3.09298 0.99565 -1.04918 -1.12331 3.06253 1.01771 -0.97560 -3.11886 1.11734 1.14113 -1.00213 -3.04911 -3.08685 1.05308 -0.99391 -0.98032 1.12457 -3.11080 1.10608 -3.07221 -1.02440 -3.11344 -1.00855 1.03927 0.97676 -1.12844 3.10768 3.11283 1.00763 -1.03944 -1.10885 3.06914 1.02207 -1.65207 1.51588 0.46787 -2.64736 2.52134 -0.59389 3.13448 -0.01095 -0.03307 3.10469 -3.13304 0.01216 0.03338 -3.10460 0.00771 -3.08633 -3.13020 0.05895 0.71812 -2.42836 -2.42723 0.70948 -0.00759 3.13017 3.13036 -0.01507 0.01888 -3.11999 3.11297 -0.02590 -0.01901 3.11985 3.12642 -0.01790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000039 0.005355 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.407343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 4 30 16 16 35 36 5 6 10 7 18 19 8 20 21 9 22 23 9 24 25 26 27 11 28 29 12 13 14 16 15 31 17 32 17 33 34 1.4679 1.0083 1.2786 1.3816 1.0182 1.0203 1.548 1.5573 1.5761 1.5467 1.1053 1.1109 1.5451 1.1109 1.1084 1.5468 1.1061 1.1079 1.5469 1.1078 1.1068 1.1113 1.1076 1.5187 1.1059 1.1071 1.4306 1.4201 1.4229 1.5062 1.4101 1.0958 1.4085 1.0965 1.4136 1.0956 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 16 16 35 1 1 1 5 5 6 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 11 11 28 10 10 12 11 11 14 11 11 15 12 12 17 13 13 17 2 2 3 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 35 36 36 5 6 10 6 10 10 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 16 16 15 31 31 17 32 32 17 33 33 3 12 12 15 34 34 108.7967 121.8389 118.2879 119.6426 105.7882 109.8112 110.6635 110.237 112.3561 107.9806 111.6536 108.86 108.8972 109.8377 109.5513 107.9597 111.7661 109.2481 108.7466 109.6305 110.0877 107.2484 111.3222 108.2515 109.7374 109.3092 110.527 107.5898 111.2484 109.8623 108.3832 110.59 109.0818 107.5722 110.4985 109.4639 110.2556 109.4442 110.1993 106.9053 115.364 107.0185 107.4163 110.3474 109.0671 107.3005 123.3351 119.1466 117.5 120.183 121.7995 118.0172 122.1609 118.3583 119.4805 121.0925 119.4752 119.3779 119.8475 119.9385 120.2137 119.7312 124.5466 115.7217 119.1786 120.2327 120.5885 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-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 30 30 30 35 35 36 36 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 10 10 13 13 10 10 12 12 11 11 16 16 11 11 14 14 11 11 31 31 12 12 32 32 13 13 33 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 5 6 10 2 12 2 12 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 11 28 29 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 12 13 12 13 12 13 14 16 14 16 15 31 15 31 17 32 17 32 2 3 2 3 17 33 17 33 15 34 15 34 14 34 14 158.364 -82.693 36.4202 -172.1656 8.0989 2.2934 -177.4421 63.6794 -57.7506 -175.2243 -54.9813 -176.4113 66.115 -175.4698 63.1003 -54.3735 -61.2714 177.2229 60.4679 54.8985 -66.6073 176.6378 177.9813 56.4755 -60.2794 51.1804 -72.0173 173.0242 -66.8234 169.9788 55.0204 171.3939 48.1962 -66.7623 56.3504 -63.8145 179.0309 177.2123 57.0474 -60.1072 -64.3648 175.4703 58.3157 -55.9207 -178.7179 64.0034 65.364 -57.4333 -174.7119 -176.8841 60.3187 -56.96 -56.1589 64.442 -178.2247 63.3792 -176.0198 -58.6865 -178.3843 -57.7834 59.5499 55.9688 -64.6439 178.0676 178.3465 57.7338 -59.5546 -63.5402 175.8471 58.5587 -94.6944 86.9006 26.7229 -151.6821 144.3533 -34.0517 179.664 -0.5691 -1.9064 177.8605 -179.5734 0.6375 1.9289 -177.8602 0.4432 -176.8569 -179.3324 3.3675 41.1645 -139.1143 -139.0638 40.6574 -0.4447 179.3543 179.3422 -0.8588 1.0864 -178.7904 178.3891 -1.4877 -1.09 178.7863 179.1115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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3.964665 3.456422 3.439995 2.176367 2.184756 4.687439 1.095154 5.492242 6.712391 8.111388 7.989543 7.514984 7.907274 9.826847 8.768619 9.190910 9.737866 5.986527 5.915309 6.012102 4.343026 2.497971 2.522266 0.000000 5.478337 3.225048 1.018167 5.775030 6.849798 6.670747 8.086509 7.937028 8.745750 4.673920 3.867830 2.623532 4.778336 2.683188 4.817655 2.104699 3.923296 6.556484 7.282045 7.104561 6.226470 7.925093 8.889940 8.654602 7.772813 9.154262 9.671156 4.244443 5.383356 4.684449 5.759391 2.336829 5.818273 4.465189 0.000000 5.187361 2.508559 1.020321 5.707702 7.013312 6.321010 8.036442 7.443126 8.484060 4.910166 4.541290 3.380710 5.750780 3.886464 6.063885 2.070286 5.269884 6.909853 7.575319 6.908101 5.653815 7.757303 8.972294 8.044955 7.128295 9.006372 9.315857 4.217057 5.766961 4.226998 6.660419 3.521701 7.134098 5.902460 1.762195 0.000000 0.8133199 0.3111039 0.2474798 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9074 LenP2D= 29943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.735943941947 -748.759764291556 -0.023820349609 -749.033422246777 -0.273657955221 -748.918147759084 0.115274487694 -749.118585241582 -0.200437482499 -749.131407601454 -0.012822359872 -749.131976711352 -0.000569109898 -749.132049174533 -0.000072463181 -749.132051538190 -0.000002363657 -749.132210359034 -0.000158820844 -749.132210499826 -0.000000140792 -749.132210788077 -0.000000288250 -749.132211018990 -0.000000230914 -749.132211037819 -0.000000018828 -749.132211040238 -0.000000002419 -749.132211040318 -0.000000000080 -749.132211040325 -0.000000000007 -749.132211040302 0.000000000023 -749.132211040 18 7.460150398509e+02 -4.255982481576e+03 1.506159926061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47375512e+00 -5.89344774e-02 1.10387726e+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 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 0.003076868 -0.007314030 -0.027391398 -0.060656794 -0.026257745 -0.026460080 -0.001232950 0.007951436 -0.004055984 0.001154898 0.001327412 0.015792342 0.001880924 0.003479964 -0.001244258 -0.002285386 -0.000705225 0.001362374 -0.001084353 0.003420396 -0.007175643 -0.004430996 -0.005724347 -0.002296398 -0.005274181 0.000072001 -0.004231231 -0.004522933 -0.004869552 0.012955898 -0.005147682 0.003207915 0.007935483 0.001571055 -0.002298063 -0.001811744 -0.004370640 0.000224612 0.001283482 0.007360327 -0.007719734 -0.000671898 0.005066027 0.011213122 -0.001972156 0.053559401 0.008702725 0.025653047 0.007179756 0.006255168 -0.004546892 -0.000304114 -0.002115034 0.001402042 -0.001699613 0.000235637 0.003552598 -0.001053360 0.001995822 0.003088219 0.003095052 0.000062631 -0.000065841 -0.000479778 -0.000203666 0.002820300 -0.000508759 0.002653805 0.000264678 -0.001499733 -0.001491963 0.001340813 -0.000045157 0.001690417 0.001143526 0.000275244 0.000867042 0.003525178 -0.001313929 0.000001357 -0.001070725 -0.000942943 0.000954227 -0.003196125 -0.000497470 0.002512846 -0.001596456 0.002818822 -0.001823032 0.003950516 -0.002290732 0.001703929 0.002686007 0.002502203 -0.002778768 -0.001440339 0.000882296 0.003784198 -0.000058832 0.004230062 0.001500812 -0.002307894 0.010008434 0.009775628 0.005038718 -0.005019866 -0.010291945 -0.002201326 0.060656794 0.010229225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.143251515454 -749.143267218065 -0.000015702612 -749.143266037438 0.000001180627 -749.143267566224 -0.000001528786 -749.143267624431 -0.000000058207 -749.143267629386 -0.000000004955 -749.143267630792 -0.000000001406 -749.143267630894 -0.000000000102 -749.143267630890 0.000000000004 -749.143267631 9 7.452985211215e+02 -4.222979710577e+03 1.490103264316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754591 -18.707026 -14.039766 -10.025521 -9.936101 -9.931394 -9.929611 -9.923188 -9.919034 -9.917963 -9.912545 -9.893030 -9.871521 -9.870135 -9.869793 -9.867203 -9.866219 -0.964118 -0.883683 -0.845826 -0.791540 -0.727272 -0.708825 -0.698748 -0.657187 -0.648142 -0.612032 -0.588949 -0.553217 -0.538806 -0.527483 -0.514813 -0.497838 -0.471668 -0.468655 -0.434876 -0.427368 -0.408061 -0.406350 -0.396158 -0.380099 -0.378121 -0.372432 -0.370613 -0.367874 -0.350966 -0.333753 -0.328336 -0.321829 -0.313106 -0.308527 -0.303876 -0.295894 -0.279258 -0.264646 -0.249477 -0.248602 -0.247178 -0.244197 -0.236479 -0.230204 -0.208733 -0.178813 -0.077710 -0.049907 -0.012572 0.049293 0.075247 0.089887 0.093545 0.102791 0.107750 0.121103 0.121972 0.128403 0.131540 0.135433 0.141555 0.142580 0.150358 0.156069 0.165166 0.176834 0.179532 0.186210 0.192060 0.200083 0.205333 0.212051 0.217619 0.218664 0.221201 0.228987 0.232079 0.235238 0.240841 0.255009 0.258076 0.263288 0.269104 0.272184 0.281366 0.286194 0.306080 0.315237 0.317561 0.328011 0.336783 0.344565 0.354646 0.358720 0.363951 0.367219 0.375691 0.380106 0.384258 0.392275 0.395946 0.403228 0.405736 0.414974 0.421471 0.427745 0.436968 0.443389 0.454172 0.459535 0.471550 0.486944 0.492665 0.506308 0.509360 0.521844 0.537267 0.545930 0.552424 0.568631 0.573689 0.597977 0.615595 0.619451 0.633211 0.663214 0.692058 0.706878 0.709782 0.743463 0.755692 0.790455 0.808016 0.819345 0.834099 0.836487 0.872197 0.891546 0.897197 0.917818 0.935721 0.950973 0.951092 0.962206 0.988742 0.997576 1.003533 1.037702 1.039990 1.046707 1.072435 1.094988 1.104445 1.110381 1.127103 1.135470 1.164206 1.173646 1.185705 1.196405 1.204326 1.226263 1.245814 1.260639 1.292348 1.308298 1.313692 1.374509 1.427694 1.459587 1.491728 1.510566 1.707613 1.848614 22.315521 22.488391 22.515938 22.565432 22.569832 22.614002 22.631502 22.667462 22.676840 22.690443 22.699609 22.707983 22.721354 22.782141 31.430842 41.549881 41.634313 29.117349 29.117225 22.045702 15.957205 15.961726 15.953565 15.954936 15.954538 15.955487 15.955758 15.954188 15.954940 15.956700 15.956495 15.958702 15.958034 15.958017 2.470830 2.425708 2.146515 1.516782 1.478244 1.505062 1.609567 1.543043 1.400454 1.558895 1.592035 1.451479 1.532499 1.389563 1.404070 1.470264 1.327116 1.280600 1.410911 1.313516 0.998437 1.589486 1.304501 1.171975 1.715637 1.177080 1.192095 1.364111 1.306389 1.259665 1.290434 1.217364 1.213854 1.277999 1.463447 1.376482 1.176540 1.460784 1.370745 1.967833 1.432224 1.472901 1.389417 1.638032 2.105290 2.218820 1.736045 1.415309 1.898382 1.423049 1.523289 1.361836 1.278650 1.441354 1.145008 1.204294 1.261972 1.212743 1.044667 1.249371 1.138230 1.329575 1.292302 1.175139 1.252052 1.886956 1.172044 1.300071 1.522479 1.296004 1.426961 1.249023 1.299363 1.380025 1.297749 1.434165 1.300794 1.169324 1.527910 1.350178 1.252873 1.380839 1.467670 1.624133 1.540866 1.348643 1.500117 1.769586 1.390672 1.727402 1.721855 1.945135 1.909887 1.881767 1.583104 1.764182 1.757848 1.872910 1.603399 1.673369 1.962102 2.035840 1.845026 2.110169 2.032230 1.793330 1.862754 2.216566 2.542857 2.682187 2.144697 2.287988 2.676163 2.088827 2.340094 2.294155 2.174140 2.144574 2.188350 2.043485 1.941329 2.100866 2.989957 2.255441 1.953939 2.001084 2.662372 2.367487 2.249834 1.808354 2.169162 2.418466 2.580056 2.394902 2.347044 2.534177 2.942915 2.782017 2.897699 2.871730 3.148385 2.836461 2.860323 2.911751 3.024657 2.954955 2.847900 3.049204 3.126037 2.874888 3.064301 2.857868 2.807638 2.825380 2.642281 2.635035 2.787229 2.786866 2.779558 2.743719 2.835010 2.725618 2.940123 2.872040 2.734571 2.847007 2.877965 3.246940 2.873860 2.957569 2.933192 3.055107 5.158526 5.248280 57.410071 57.412019 57.413572 57.405689 57.402728 57.415348 57.412716 57.396048 57.389382 57.376018 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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 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 N 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 H 1S|2S|19 H 1S|2S|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 1.13230 0.85947 0.93553 0.93368 1.24160 1.13172 1.07853 0.46075 0.33563 0.39089 1.13247 0.85926 0.96217 0.88573 1.07492 1.25416 1.06162 0.27096 0.42414 0.39094 1.15914 0.83128 0.82750 0.73122 0.99734 0.98962 1.15261 0.21496 0.22618 0.48772 1.17454 0.81394 0.74175 0.48247 0.86008 0.85819 0.76045 -0.02321 -0.01636 -0.05048 1.17429 0.81414 0.72355 0.64231 0.89758 0.86908 0.89659 0.13252 0.14095 0.17555 1.17431 0.81414 0.72315 0.63327 0.86838 0.90347 0.88411 0.08069 0.22231 0.17638 1.17429 0.81423 0.72191 0.63628 0.85147 0.90999 0.89565 0.05944 0.16468 0.17746 1.17429 0.81423 0.72217 0.63247 0.87497 0.87581 0.90554 0.10864 0.12078 0.16071 1.17431 0.81427 0.72392 0.61914 0.88555 0.86516 0.89839 0.15114 0.09012 0.16519 1.17425 0.81402 0.71590 0.75035 0.85797 0.93498 0.89049 0.08628 0.29244 0.19631 1.17443 0.81379 0.75726 0.41850 0.87590 0.91283 0.77308 -0.10296 -0.14231 0.07764 1.17433 0.81386 0.74930 0.49277 0.90169 0.88025 0.82784 -0.06094 -0.03198 0.14927 1.17439 0.81400 0.75462 0.54635 0.89840 0.91938 0.79617 0.14306 0.09996 0.24172 1.17439 0.81401 0.75160 0.55392 0.88381 0.93090 0.79638 0.14634 0.11339 0.22048 1.17443 0.81411 0.75678 0.53052 0.88403 0.94077 0.77616 0.03450 0.14954 0.18405 1.17457 0.81389 0.79114 0.28834 0.82653 0.91738 0.72653 0.00675 0.14134 0.15953 1.17440 0.81415 0.75373 0.54163 0.90201 0.91305 0.79455 0.14414 -0.00255 0.21103 0.51520 0.25725 0.51401 0.31398 0.51385 0.30167 0.51436 0.27643 0.51057 0.25974 0.51559 0.30193 0.51532 0.30190 0.51079 0.26778 0.51395 0.30836 0.51561 0.28636 0.51156 0.24910 0.51272 0.27128 0.45859 0.17442 0.51634 0.23789 0.51586 0.23512 0.51567 0.25222 0.51548 0.25086 0.49004 0.17446 0.48670 0.17485 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 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 -0.500113 -0.316367 -0.617556 0.398639 -0.466551 -0.480223 -0.405409 -0.389594 -0.387186 -0.712974 0.441833 0.103608 -0.388059 -0.385225 -0.244887 0.153998 -0.246125 0.227549 0.172012 0.184482 0.209210 0.229692 0.182482 0.182776 0.221428 0.177698 0.198025 0.239344 0.215993 0.366982 0.245766 0.249018 0.232110 0.233665 0.335508 0.338452 0.00000 1.96089283e+00 1.26441729e-01 1.05618690e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9841 0.3214 2.6846 5.6702 -85.2148 -93.0223 -105.5542 -8.9721 -2.3967 -2.4947 9.3823 1.5748 -10.9571 -8.9721 -2.3967 -2.4947 125.9899 -3.3309 -21.8368 60.4435 -31.3703 -10.0134 10.5868 0.5951 2.3014 -10.2191 -3993.1406 -1294.7040 -422.8139 -25.2757 -67.6983 -9.0844 19.4604 -61.2591 42.1407 -797.4128 -785.5863 -318.1408 -34.1648 -1.0242 14.3513 0 -749.1432676 5.881E-9 5.147E-5 6.9754836,1.1708161,-8.1462997,-6.6705545,-1.7818973,-1.854752 C01 [X(C14H19N1O2)] 1.9608928 0.1264417 1.0561869 @ -0.000054818 0.000063039 0.000027775 -0.000064634 0.000136455 -0.000043267 -0.000028088 -0.000089728 0.000018092 0.000136180 -0.000090816 -0.000141683 0.000042072 0.000025160 0.000052965 -0.000023488 -0.000094091 0.000018221 -0.000021600 -0.000025114 0.000007165 -0.000030919 0.000001930 0.000018589 0.000028420 0.000015975 -0.000010383 0.000003957 -0.000126223 0.000000552 0.000060652 -0.000015601 0.000034089 -0.000088603 0.000177853 0.000002926 0.000010395 -0.000018657 -0.000037646 0.000024516 -0.000051189 0.000003196 0.000019893 -0.000069635 -0.000014463 0.000137229 -0.000163477 0.000022036 -0.000037359 0.000013047 0.000052441 0.000005688 0.000005036 0.000016253 -0.000004108 -0.000007453 -0.000023845 -0.000017955 -0.000013369 -0.000012334 -0.000008029 0.000045107 -0.000018281 -0.000006982 0.000009051 0.000017067 -0.000012076 -0.000000552 0.000011571 -0.000010819 0.000016573 -0.000017373 0.000009533 0.000015701 0.000016912 -0.000002018 -0.000012790 -0.000000978 0.000017960 0.000011718 0.000001866 -0.000032832 0.000071199 -0.000006462 -0.000038494 0.000013110 -0.000036887 0.000012308 0.000010540 0.000109395 0.000013459 -0.000016067 0.000001500 -0.000009563 0.000036055 -0.000015091 0.000009272 -0.000023151 0.000000723 -0.000024445 0.000003888 -0.000002575 -0.000039911 -0.000001589 -0.000044478 0.000025208 0.000148067 -0.000007587 214.1552999999999 AuxInfo=1/0/N:9,15,17,7,8,13,14,5,6,10,11,12,16,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s2s3s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000276488 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:9,15,17,7,8,13,14,5,6,10,11,12,16,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s2s3s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15549.inp" -scrdir="/scratch/" chk=000276488-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 000276488 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000068 0.039509 0.017264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.205893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.4346730124 208 484 208 63 63 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 36 36 36 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 0 214.1552999999999 AuxInfo=1/0/N:9,15,17,7,8,13,14,5,6,10,11,12,16,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s2s3s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721140 0.000000 4.757804 2.301312 0.000000 1.467852 3.366691 5.180713 0.000000 2.405657 4.723930 6.374517 1.547955 0.000000 2.475691 4.012821 5.984128 1.557251 2.547320 0.000000 2.932832 5.596510 7.504285 2.560314 1.546666 2.975253 0.000000 2.994309 5.014669 7.177991 2.568416 2.979483 1.545085 2.541887 0.000000 3.558852 6.012495 8.079275 3.005446 2.554331 2.551950 1.546810 1.546867 0.000000 2.504270 3.035300 4.255901 1.576083 2.595409 2.534633 3.969519 3.931051 4.437663 0.000000 2.989887 3.093642 3.673404 2.615556 3.211374 3.927650 4.652506 5.172853 5.494838 1.518692 0.000000 3.384397 2.467354 2.446200 3.551880 4.355510 4.799987 5.642003 5.992496 6.498103 2.596338 1.430610 0.000000 3.945761 4.473607 4.803318 3.420773 3.384447 4.793472 4.856787 5.923843 5.897863 2.534570 1.420126 2.437134 0.000000 4.503702 3.618556 2.907103 4.783541 5.318102 6.139313 6.577666 7.257681 7.616508 3.889436 2.473482 1.422891 2.802191 0.000000 4.939733 5.198501 5.057641 4.686556 4.558452 6.130575 5.917610 7.196820 7.108219 3.849867 2.477321 2.832617 1.410123 2.433821 0.000000 3.401452 1.278637 1.381630 3.838154 5.018582 4.750491 6.123517 5.908162 6.733763 3.058924 2.566367 1.506209 3.839654 2.511321 4.337516 0.000000 5.173537 4.854237 4.273494 5.254617 5.408597 6.710200 6.700825 7.788194 7.887564 4.387416 2.869703 2.465447 2.443526 1.408495 1.413589 3.820627 0.000000 2.612241 4.768931 6.177398 2.173503 1.105332 3.500337 2.185006 3.974141 3.510195 2.848314 2.896910 3.952377 2.784706 4.671987 3.741973 4.851294 4.590829 0.000000 3.373616 5.412528 6.896641 2.178099 1.110894 2.825032 2.185461 3.392746 2.832252 2.780416 3.506190 4.835083 3.442027 5.787630 4.687951 5.599676 5.735630 1.792510 0.000000 3.429519 4.775648 6.519630 2.190844 2.836581 1.110924 3.401483 2.185119 2.839134 2.723739 4.200081 5.255972 4.887919 6.581372 6.287382 5.349215 7.026099 3.842559 2.661381 0.000000 2.718942 3.483212 5.465395 2.182465 3.500310 1.108437 3.972390 2.189143 3.513057 2.747530 4.126877 4.740224 5.223555 6.142867 6.518728 4.360669 6.913768 4.328900 3.831785 1.786907 0.000000 2.590764 5.305419 7.282307 2.812858 2.164996 3.363311 1.106097 2.803021 2.178890 4.289589 4.804463 5.553388 5.137754 6.422847 6.067151 5.912963 6.651741 2.478100 3.085658 4.060244 4.174356 0.000000 3.922919 6.579842 8.377532 3.516770 2.185636 3.984617 1.107907 3.509536 2.195883 4.773407 5.300118 6.353378 5.226842 7.147791 6.168830 7.001207 7.070161 2.521711 2.508484 4.235480 5.025867 1.786497 0.000000 4.001342 5.717220 7.870464 3.526327 3.988348 2.185811 3.509967 1.107849 2.196695 4.717638 6.071025 6.881359 6.859753 8.199174 8.175533 6.675099 8.775937 5.027048 4.224964 2.504490 2.528876 3.818344 4.363280 0.000000 2.664762 4.674452 6.940871 2.823470 3.369013 2.165878 2.801277 1.106833 2.176539 4.256864 5.326126 5.922002 6.183730 7.138511 7.353116 5.687854 7.775759 4.178479 4.054885 3.086707 2.483856 2.607427 3.815553 1.786843 0.000000 4.305978 6.610630 8.556324 3.413502 2.831790 2.830851 2.184751 2.184545 1.111289 4.605938 5.742529 6.897416 6.009491 8.026493 7.274308 7.234406 8.196435 3.841153 2.656594 2.665682 3.845586 3.095348 2.516144 2.516509 3.093699 0.000000 4.318936 6.817321 8.962049 4.011205 3.515918 3.513211 2.192171 2.191500 1.107579 5.498805 6.505862 7.439941 6.894235 8.520550 8.044987 7.617711 8.793064 4.352386 3.842007 3.847239 4.355324 2.512687 2.537732 2.537883 2.507915 1.782562 0.000000 2.820130 2.490259 3.720210 2.174224 3.513119 2.625002 4.720557 4.105166 4.945208 1.105873 2.167334 2.742740 3.407513 4.141690 4.608216 2.666197 4.907714 3.863908 3.731245 2.869985 2.371658 4.948831 5.631969 4.731537 4.353743 5.151056 5.969738 0.000000 3.430002 4.078587 5.091686 2.180413 2.768141 2.788990 4.186894 4.200602 4.530046 1.107088 2.151874 3.415603 2.664197 4.577825 4.049164 4.016559 4.841176 3.136215 2.491739 2.519100 3.162456 4.754304 4.850865 4.870399 4.770162 4.426006 5.634899 1.782350 0.000000 1.008349 1.737319 3.882846 2.031052 3.267242 2.843738 3.921846 3.580968 4.407839 2.517507 2.905588 2.939057 4.108901 4.132823 5.032468 2.580253 5.042423 3.417984 4.127297 3.787719 2.694302 3.575722 4.923599 4.454860 3.191254 5.113677 5.170251 2.472464 3.575246 0.000000 4.256632 5.200675 5.748632 3.418514 3.041391 4.646073 4.508756 5.712975 5.490208 2.704678 2.167025 3.428154 1.095841 3.897893 2.170311 4.725812 3.433736 2.574009 2.780116 4.541975 5.248816 5.005040 4.740439 6.602471 6.141180 5.427461 6.496950 3.704914 2.438915 4.602240 0.000000 5.120509 3.821161 2.656938 5.604707 6.243058 6.900036 7.414510 7.975985 8.433072 4.774278 3.462574 2.182282 3.898278 1.096511 3.426397 2.696980 2.168291 5.606702 6.791580 7.424803 6.783434 7.143309 8.023176 8.898821 7.742757 8.919896 9.292701 4.859486 5.539126 4.613740 4.994078 0.000000 5.803262 6.278068 6.122056 5.460023 5.070412 6.885175 6.362116 7.882290 7.611018 4.709534 3.462473 3.928131 2.175038 3.430447 1.095586 5.433032 2.181112 4.199161 5.063469 6.950172 7.378247 6.585822 6.433081 8.862421 8.101575 7.690494 8.516687 5.546963 4.736164 6.004840 2.496234 4.336097 0.000000 6.147345 5.760719 4.942716 6.309630 6.382503 7.784787 7.613743 8.820991 8.867542 5.482299 3.964665 3.456422 3.439995 2.176368 2.184756 4.687439 1.095154 5.492242 6.712392 8.111388 7.989544 7.514985 7.907274 9.826848 8.768619 9.190911 9.737866 5.986527 5.915309 6.012102 4.343026 2.497971 2.522267 0.000000 5.478337 3.225048 1.018167 5.775030 6.849798 6.670747 8.086509 7.937028 8.745750 4.673920 3.867830 2.623532 4.778336 2.683188 4.817655 2.104698 3.923297 6.556484 7.282045 7.104561 6.226470 7.925093 8.889939 8.654602 7.772812 9.154262 9.671155 4.244443 5.383355 4.684449 5.759391 2.336830 5.818274 4.465189 0.000000 5.187361 2.508558 1.020322 5.707702 7.013311 6.321010 8.036441 7.443126 8.484060 4.910166 4.541290 3.380710 5.750780 3.886463 6.063885 2.070285 5.269885 6.909852 7.575319 6.908100 5.653815 7.757303 8.972294 8.044955 7.128294 9.006372 9.315856 4.217057 5.766961 4.226998 6.660419 3.521701 7.134099 5.902460 1.762195 0.000000 C14H19NO2 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 0 214.1552999999999 AuxInfo=1/0/N:9,15,17,7,8,13,14,5,6,10,11,12,16,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,11.3,12.3,13.3,16.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s4;s10;s11;s11;s12;s13;s2s3s12;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8133199 0.3111039 0.2474798 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= 9870 NPrTT= 49869 LenC2= 9074 LenP2D= 29943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.66D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.758634871738 -748.378182614895 0.380452256844 -748.900849220385 -0.522666605490 -749.115863191895 -0.215013971510 -749.131704698767 -0.015841506873 -749.141954818119 -0.010250119351 -749.142896782959 -0.000941964840 -749.143020069775 -0.000123286816 -749.143036223910 -0.000016154135 -749.143037784467 -0.000001560557 -749.143231502996 -0.000193718529 -749.143231935049 -0.000000432053 -749.143231735588 0.000000199461 -749.143232043102 -0.000000307514 -749.143232059854 -0.000000016751 -749.143232060198 -0.000000000344 -749.143232060313 -0.000000000114 -749.143232060320 -0.000000000007 -749.143232060 18 7.452986927050e+02 -4.222979881674e+03 1.490103283897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812827. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 2.88D+02 8.41D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.04D+02 1.98D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.99D-01 4.12D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 1.62D-04 1.13D-03. 60 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.89D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 2.90D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 1.27D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.939 5.304 172.808 -12.219 0.831 110.542 325.477 14.113 324.582 -35.346 14.887 201.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2499.200S 2018-03-26T05:45:47.000+02:00 -18.75459 -18.70703 -14.03976 -10.02552 -9.93610 -9.93140 -9.92962 -9.92319 -9.91904 -9.91796 -9.91255 -9.89303 -9.87152 -9.87013 -9.86979 -9.86720 -9.86621 -0.96412 -0.88368 -0.84582 -0.79154 -0.72727 -0.70882 -0.69875 -0.65719 -0.64814 -0.61203 -0.58895 -0.55322 -0.53881 -0.52748 -0.51481 -0.49784 -0.47167 -0.46865 -0.43488 -0.42737 -0.40805 -0.40635 -0.39616 -0.38010 -0.37812 -0.37243 -0.37062 -0.36787 -0.35097 -0.33375 -0.32834 -0.32183 -0.31311 -0.30853 -0.30388 -0.29589 -0.27926 -0.26465 -0.24948 -0.24860 -0.24718 -0.24420 -0.23648 -0.23020 -0.20873 -0.17881 -0.07771 -0.04991 -0.01257 0.04930 0.07525 0.08988 0.09354 0.10279 0.10775 0.12110 0.12197 0.12840 0.13154 0.13543 0.14156 0.14258 0.15036 0.15607 0.16517 0.17683 0.17954 0.18621 0.19206 0.20008 0.20533 0.21205 0.21762 0.21866 0.22120 0.22899 0.23208 0.23524 0.24084 0.25500 0.25806 0.26330 0.26911 0.27219 0.28137 0.28618 0.30608 0.31524 0.31756 0.32801 0.33678 0.34457 0.35465 0.35872 0.36395 0.36722 0.37569 0.38010 0.38425 0.39227 0.39592 0.40321 0.40573 0.41497 0.42147 0.42775 0.43696 0.44339 0.45417 0.45952 0.47155 0.48695 0.49266 0.50632 0.50935 0.52185 0.53727 0.54593 0.55243 0.56863 0.57371 0.59799 0.61559 0.61942 0.63324 0.66319 0.69205 0.70684 0.70982 0.74345 0.75569 0.79046 0.80802 0.81935 0.83409 0.83649 0.87220 0.89156 0.89718 0.91782 0.93572 0.95098 0.95109 0.96222 0.98872 0.99758 1.00355 1.03770 1.03997 1.04672 1.07244 1.09497 1.10444 1.11038 1.12710 1.13547 1.16421 1.17366 1.18570 1.19641 1.20434 1.22626 1.24581 1.26064 1.29234 1.30830 1.31368 1.37451 1.42769 1.45959 1.49173 1.51056 1.70761 1.84862 22.31552 22.48839 22.51594 22.56543 22.56983 22.61401 22.63151 22.66746 22.67684 22.69045 22.69962 22.70798 22.72136 22.78214 31.43085 41.54989 41.63432 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 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 -0.500142 -0.316370 -0.617545 0.399031 -0.466550 -0.480458 -0.405404 -0.389550 -0.387172 -0.713199 0.441872 0.103486 -0.388088 -0.385200 -0.244864 0.154030 -0.246093 0.227544 0.171947 0.184507 0.209248 0.229682 0.182473 0.182777 0.221419 0.177694 0.198005 0.239393 0.216016 0.366967 0.245791 0.249032 0.232104 0.233669 0.335512 0.338435 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 O O N C C C C C C C C C C C C C C -0.133175 -0.316370 0.056402 0.399031 -0.067058 -0.086702 0.006752 0.014646 -0.011473 -0.257790 0.441872 0.103486 -0.142297 -0.136168 -0.012759 0.154030 -0.012424 0.00000 1.97957943e+00 2.24755131e-01 1.00367054e+00 2.00938894e+02 5.30360013e+00 1.72808399e+02 -1.22193274e+01 8.31171198e-01 1.10542356e+02 -9.6168 -0.0007 0.0006 0.0010 7.7097 11.7850 37.5327 62.4962 77.4167 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2195 62.4482 77.3796 103.3858 123.1067 165.2659 189.2971 208.8920 221.5080 235.8102 293.4518 309.0539 347.7843 382.7658 395.6671 402.0825 429.1337 455.2064 476.3735 489.1312 526.2612 544.3660 580.8442 606.4163 606.9947 624.2231 697.3019 707.8491 726.2904 740.4093 768.4902 781.2903 788.1474 822.9904 834.3110 851.4847 875.8209 889.6501 923.1077 924.5824 951.4176 962.3241 972.0903 994.6265 1042.6366 1048.8067 1055.5477 1058.8099 1068.0473 1090.4451 1094.3252 1133.8903 1142.1302 1151.1886 1173.7912 1179.4648 1210.2546 1213.3940 1258.8563 1260.8584 1266.5929 1297.5318 1310.4200 1321.2084 1336.2407 1340.2342 1342.4960 1352.1243 1360.2892 1383.0510 1425.5943 1431.5643 1442.6878 1452.6215 1454.0114 1466.1197 1469.1325 1476.0308 1480.9331 1558.9697 1580.8574 1607.5837 1623.6655 2952.3893 2952.9825 2961.3945 2982.9197 2985.4750 2988.8456 3016.4293 3022.4491 3040.9249 3046.1127 3048.0789 3057.2231 3124.2580 3131.1956 3145.9912 3164.5908 3226.8489 3518.2476 3673.7779 4.0150 4.6175 4.2584 4.4006 3.5745 3.9413 4.9465 2.5240 3.7779 4.4353 4.5414 2.1595 3.3529 2.8287 2.6625 3.2082 2.0436 3.0090 3.3969 2.0961 3.0263 1.1387 3.8940 2.1450 1.7780 3.3645 3.5436 3.1548 2.6545 1.2184 1.6454 1.7757 2.6493 4.2040 2.6795 1.6378 2.1728 1.4453 2.4868 1.4246 2.2454 1.4216 1.9697 1.3345 2.4798 3.0437 1.9281 1.8198 1.6666 2.1482 1.5323 2.0475 1.7430 1.7925 1.5026 1.0910 1.5123 2.0755 1.3016 1.3446 1.2268 1.4391 1.4331 1.4344 1.4102 1.4267 1.3971 1.4504 3.6779 6.3208 1.5838 1.8533 1.0914 1.1061 1.0900 1.0864 1.1184 1.1286 2.5592 3.7073 4.2089 3.9106 1.8931 1.0606 1.0632 1.0630 1.0629 1.0633 1.0597 1.0995 1.0954 1.0968 1.1018 1.1015 1.1012 1.0856 1.0888 1.0941 1.1009 1.0690 1.0450 1.1044 0.0033 0.0106 0.0150 0.0277 0.0319 0.0634 0.1044 0.0649 0.1092 0.1453 0.2304 0.1215 0.2389 0.2442 0.2456 0.3056 0.2217 0.3674 0.4542 0.2955 0.4938 0.1988 0.7740 0.4647 0.3860 0.7724 1.0152 0.9313 0.8250 0.3935 0.5725 0.6386 0.9696 1.6777 1.0989 0.6996 0.9820 0.6740 1.2485 0.7175 1.1975 0.7756 1.0966 0.7778 1.5883 1.9726 1.2657 1.2020 1.1201 1.5050 1.0812 1.5510 1.3396 1.3996 1.2198 0.8942 1.3051 1.8004 1.2153 1.2595 1.1596 1.4275 1.4499 1.4752 1.4836 1.5099 1.4835 1.5623 4.0097 7.1236 1.8964 2.2377 1.3384 1.3752 1.3578 1.3759 1.4223 1.4487 3.3070 5.3087 6.1974 5.9545 2.9404 5.4471 5.4623 5.4925 5.5721 5.5841 5.5773 5.8942 5.8957 5.9757 6.0237 6.0293 6.0642 6.2431 6.2896 6.3802 6.4956 6.5582 7.6211 8.7824 2.2865 3.3317 2.9217 4.1435 1.0347 3.6833 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