Gaussian 09 GINC-KIMIK2070 CBGUSER 000256671 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24359.inp" -scrdir="/scratch/" chk=000256671.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 000256671 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 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 5 8 5 6 8 5 7 9 10 11 12 13 9 22 16 23 17 24 18 25 19 26 16 17 20 18 19 21 27 28 29 30 31 32 33 34 35 36 1.2026 1.1997 1.4404 1.4434 1.4565 1.5353 1.453 1.3482 1.4064 1.4059 1.4108 1.4089 1.4981 1.0792 1.3942 1.0927 1.3945 1.0924 1.3926 1.0905 1.3929 1.0969 1.4041 1.4037 1.4938 1.4056 1.4049 1.4918 1.0894 1.0893 1.0888 1.0894 1.1004 1.0982 1.0981 1.099 1.0987 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 6 5 5 7 1 1 3 3 3 10 4 4 12 2 2 3 4 4 8 6 6 16 6 6 17 7 7 18 7 7 19 16 16 17 18 18 19 10 10 14 11 11 14 12 12 15 13 13 15 14 14 14 31 31 32 15 15 15 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 8 8 7 9 9 3 4 4 10 11 11 12 13 13 3 9 9 8 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 20 20 19 21 21 14 27 27 14 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 124.9763 109.9038 125.1198 122.6258 108.217 129.1573 125.3369 129.1056 105.5561 119.7114 120.0493 120.2392 119.7149 121.6028 118.6823 125.1963 129.7179 105.0847 111.2356 129.2651 119.4993 119.5191 120.795 119.6811 119.5289 120.7968 119.6699 120.6833 119.9812 119.3355 120.5787 120.0729 119.3483 119.146 120.4064 120.4432 119.2083 120.377 120.4107 120.7868 119.2543 119.9589 120.7792 119.249 119.9718 120.3481 119.7388 119.9131 120.4993 119.5433 119.9574 110.662 112.2952 112.3224 107.1721 107.1926 106.8988 112.4577 112.5373 110.6633 106.872 106.9599 107.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 2 2 3 3 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 17 17 20 20 16 16 20 20 16 16 16 17 17 17 19 19 21 21 18 18 21 21 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 21 1 4 1 4 10 11 10 11 2 9 2 9 1 3 1 3 12 13 12 13 8 22 8 22 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 4 22 4 22 14 27 14 27 14 28 14 28 15 29 15 29 15 30 15 30 10 27 10 27 11 28 11 28 31 32 33 31 32 33 12 29 12 29 13 30 13 30 34 35 36 34 35 36 -0.5807 179.8094 179.3201 -0.2897 -157.9182 22.1393 22.1958 -157.7467 179.6465 -0.0119 -0.4528 179.8888 0.9063 -179.5039 -179.0723 0.5176 177.8119 -2.1998 -2.2145 177.7739 -0.5434 179.5497 179.4799 -0.427 -179.8398 -0.64 0.1026 179.3024 -179.9233 -0.6853 0.1345 179.3725 179.9629 -0.1194 -0.0258 179.8919 -179.9379 0.1451 0.0505 -179.8664 -179.2748 0.6423 0.3622 -179.7206 -0.2843 179.6914 -179.4931 0.4826 -0.1939 179.8547 -179.4406 0.608 0.038 -179.9569 -179.8802 0.1249 -0.0878 179.9185 179.8298 -0.1639 0.2259 -179.7496 179.4721 -0.5034 0.0159 179.967 -179.23 0.7211 -89.228 30.4855 151.0144 90.0085 -150.2781 -29.7492 -0.0734 179.9215 -179.3441 0.6508 0.0983 -179.908 179.3687 -0.6376 -150.4921 -29.725 89.9548 30.2461 151.0131 -89.3071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 199 216 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= 12246 NPrTT= 63321 LenC2= 10089 LenP2D= 32374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.53D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.00797 0.00861 0.00877 0.01044 0.01121 0.01193 0.01503 0.01548 0.01561 0.01791 0.01842 0.01961 0.01972 0.02028 0.02045 0.02051 0.02062 0.02069 0.02083 0.02092 0.02095 0.02103 0.02115 0.02118 0.02122 0.02125 0.04343 0.04444 0.07150 0.07154 0.07264 0.07309 0.15633 0.15690 0.15796 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16025 0.16031 0.16065 0.21935 0.22007 0.22182 0.22690 0.23349 0.23602 0.24027 0.24247 0.24694 0.24986 0.24996 0.25013 0.25051 0.25125 0.26800 0.30487 0.31715 0.32925 0.33188 0.33551 0.33675 0.33803 0.33841 0.33856 0.33885 0.34087 0.34388 0.34551 0.34776 0.34880 0.34893 0.34932 0.35026 0.35076 0.36278 0.37050 0.38757 0.40350 0.40560 0.41225 0.41609 0.42404 0.43920 0.44557 0.44916 0.45365 0.45539 0.45646 0.46745 0.47594 0.52754 0.54576 0.75577 1.04251 RFO step: Lambda=-3.39478800D-07. 1 2 3 0.00175574 0.00000137 0.00000000 0.00000089 0.00000050 0.00000050 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.37478 2.37293 2.69032 2.72000 2.72756 2.89400 2.77217 2.59756 2.67651 2.67625 2.69768 2.69574 2.80018 2.05829 2.66396 2.06432 2.66431 2.06412 2.65318 2.07024 2.66118 2.06547 2.68000 2.67993 2.86955 2.68863 2.68111 2.86514 2.07215 2.07224 2.07212 2.07202 2.09315 2.08687 2.08676 2.08600 2.08640 2.09353 2.19087 1.90738 2.18494 2.17411 1.86355 2.24553 2.18262 2.23428 1.86629 2.09282 2.10069 2.08968 2.09423 2.13124 2.05771 2.19278 2.23246 1.85793 1.92963 2.24857 2.10498 2.08941 2.09606 2.09764 2.08917 2.09681 2.09702 2.11289 2.09290 2.07738 2.10437 2.07817 2.10064 2.05610 2.11302 2.11391 2.05658 2.11126 2.11522 2.12088 2.07775 2.08453 2.12102 2.07771 2.08445 2.11379 2.08702 2.08237 2.12101 2.08027 2.08191 1.93782 1.94657 1.94719 1.87121 1.87184 1.88565 1.94707 1.94849 1.93406 1.88901 1.87095 1.87073 0.00060 3.13864 -3.14007 -0.00203 -2.50232 0.63859 0.63820 -2.50407 -3.13566 0.00084 0.00685 -3.13983 -0.00019 -3.13809 3.14043 0.00254 3.13558 -0.00268 -0.00482 3.14011 -0.00205 3.13589 3.13852 -0.00673 -3.13547 -0.00666 0.00679 3.13561 -3.13531 -0.01454 0.00561 3.12638 -3.14048 -0.00353 -0.00208 3.13486 3.14037 0.00463 0.00205 -3.13370 3.13719 -0.00109 0.00085 -3.13744 -0.00991 3.13810 -3.13871 0.00930 -0.01540 3.13122 -3.13617 0.01045 -0.00222 3.13770 -3.13921 0.00072 0.00230 -3.13726 3.13797 -0.00159 0.00048 3.13563 3.12307 -0.02497 0.01227 -3.13437 -3.11031 0.02623 -1.55755 0.52819 2.63870 1.56442 -2.63303 -0.52252 0.00641 -3.13352 -3.11846 0.02479 -0.00647 3.13309 3.11837 -0.02526 -2.64084 -0.52475 1.55913 0.51803 2.63412 -1.56519 0.00008 0.00010 -0.00004 -0.00001 0.00005 -0.00006 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00006 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00002 0.00014 -0.00011 0.00000 0.00011 0.00004 -0.00007 0.00003 0.00015 -0.00010 -0.00004 0.00008 -0.00010 0.00002 0.00008 -0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00006 -0.00002 0.00011 -0.00007 -0.00004 0.00003 -0.00013 -0.00014 0.00007 0.00003 0.00016 -0.00014 -0.00016 0.00003 0.00018 0.00009 0.00003 -0.00024 0.00002 -0.00112 -0.00086 -0.00017 -0.00074 0.00085 0.00027 0.00128 0.00084 0.00040 -0.00004 0.00061 0.00035 0.00083 0.00056 0.00253 0.00252 0.00226 0.00226 -0.00005 0.00005 0.00018 0.00028 -0.00020 -0.00013 0.00037 0.00045 0.00018 0.00026 -0.00040 -0.00031 0.00014 0.00040 0.00015 0.00040 -0.00018 -0.00019 -0.00019 -0.00020 -0.00093 -0.00102 -0.00048 -0.00056 -0.00012 -0.00002 -0.00019 -0.00009 0.00016 0.00000 0.00008 -0.00009 0.00000 0.00003 -0.00025 -0.00021 0.00007 0.00013 0.00009 0.00015 -0.00011 -0.00021 0.00008 -0.00002 0.00009 0.00026 -0.00011 0.00006 -0.00115 -0.00114 -0.00112 -0.00095 -0.00094 -0.00092 -0.00012 -0.00015 -0.00009 -0.00013 0.00008 0.00002 0.00005 0.00000 -0.00120 -0.00119 -0.00124 -0.00117 -0.00116 -0.00121 2.37482 2.37295 2.69029 2.71997 2.72770 2.89411 2.77226 2.59747 2.67667 2.67633 2.69770 2.69570 2.80018 2.05834 2.66400 2.06424 2.66431 2.06411 2.65319 2.07025 2.66127 2.06546 2.68001 2.67997 2.86968 2.68871 2.68114 2.86525 2.07220 2.07230 2.07219 2.07208 2.09317 2.08690 2.08680 2.08601 2.08644 2.09354 2.19059 1.90730 2.18530 2.17392 1.86351 2.24575 2.18271 2.23412 1.86635 2.09321 2.10049 2.08949 2.09435 2.13109 2.05774 2.19306 2.23218 1.85794 1.92968 2.24853 2.10497 2.08947 2.09609 2.09755 2.08925 2.09675 2.09699 2.11287 2.09297 2.07734 2.10431 2.07825 2.10061 2.05593 2.11315 2.11396 2.05644 2.11132 2.11531 2.12099 2.07770 2.08448 2.12113 2.07766 2.08439 2.11388 2.08696 2.08235 2.12112 2.08019 2.08187 1.93785 1.94644 1.94705 1.87128 1.87187 1.88581 1.94692 1.94832 1.93409 1.88920 1.87104 1.87075 0.00036 3.13865 -3.14119 -0.00290 -2.50249 0.63785 0.63905 -2.50379 -3.13438 0.00168 0.00726 -3.13987 0.00042 -3.13774 3.14126 0.00310 3.13811 -0.00016 -0.00256 -3.14082 -0.00210 3.13594 3.13870 -0.00645 -3.13567 -0.00678 0.00717 3.13606 -3.13513 -0.01427 0.00521 3.12607 -3.14033 -0.00314 -0.00193 3.13527 3.14019 0.00443 0.00186 -3.13390 3.13626 -0.00211 0.00037 -3.13800 -0.01003 3.13808 -3.13891 0.00920 -0.01524 3.13122 -3.13609 0.01036 -0.00222 3.13774 -3.13946 0.00051 0.00237 -3.13713 3.13805 -0.00144 0.00036 3.13542 3.12315 -0.02498 0.01236 -3.13412 -3.11042 0.02629 -1.55870 0.52705 2.63758 1.56346 -2.63397 -0.52344 0.00630 -3.13367 -3.11855 0.02466 -0.00639 3.13311 3.11843 -0.02526 -2.64204 -0.52593 1.55789 0.51686 2.63297 -1.56640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000031 0.007410 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 5 8 5 6 8 5 7 9 10 11 12 13 9 22 16 23 17 24 18 25 19 26 16 17 20 18 19 21 27 28 29 30 31 32 33 34 35 36 1.2567 1.2557 1.4237 1.4394 1.4434 1.5314 1.467 1.3746 1.4164 1.4162 1.4275 1.4265 1.4818 1.0892 1.4097 1.0924 1.4099 1.0923 1.404 1.0955 1.4082 1.093 1.4182 1.4182 1.5185 1.4228 1.4188 1.5162 1.0965 1.0966 1.0965 1.0965 1.1076 1.1043 1.1043 1.1039 1.1041 1.1078 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 6 5 5 7 1 1 3 3 3 10 4 4 12 2 2 3 4 4 8 6 6 16 6 6 17 7 7 18 7 7 19 16 16 17 18 18 19 10 10 14 11 11 14 12 12 15 13 13 15 14 14 14 31 31 32 15 15 15 34 34 35 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 8 8 7 9 9 3 4 4 10 11 11 12 13 13 3 9 9 8 22 22 16 23 23 17 24 24 18 25 25 19 26 26 17 20 20 19 21 21 14 27 27 14 28 28 15 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 125.5278 109.2846 125.1876 124.5671 106.7736 128.6593 125.0547 128.0146 106.9304 119.9096 120.3607 119.7297 119.9907 122.1109 117.8982 125.6372 127.9105 106.4516 110.5597 128.8337 120.6063 119.7145 120.0953 120.1861 119.7006 120.1381 120.1505 121.06 119.9142 119.0253 120.5712 119.0703 120.3576 117.8057 121.0672 121.1179 117.8333 120.9665 121.1931 121.5174 119.0466 119.435 121.5253 119.0438 119.4303 121.1114 119.5774 119.3111 121.5247 119.1905 119.2847 111.0289 111.5301 111.5657 107.2126 107.2484 108.0397 111.5588 111.64 110.8135 108.2325 107.1976 107.1848 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 11 11 3 3 10 10 4 4 13 13 4 4 12 12 2 2 3 3 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 17 17 20 20 16 16 20 20 16 16 16 17 17 17 19 19 21 21 18 18 21 21 18 18 18 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 21 1 4 1 4 10 11 10 11 2 9 2 9 1 3 1 3 12 13 12 13 8 22 8 22 16 23 16 23 17 24 17 24 18 25 18 25 19 26 19 26 4 22 4 22 14 27 14 27 14 28 14 28 15 29 15 29 15 30 15 30 10 27 10 27 11 28 11 28 31 32 33 31 32 33 12 29 12 29 13 30 13 30 34 35 36 34 35 0.0345 179.8306 -179.9127 -0.1165 -143.3726 36.5886 36.5664 -143.4724 -179.6599 0.0482 0.3927 -179.8992 -0.0109 -179.7991 179.9335 0.1453 179.6556 -0.1533 -0.2762 -180.0851 -0.1175 179.6731 179.8238 -0.3856 -179.6493 -0.3813 0.3893 179.6572 -179.6401 -0.8329 0.3212 179.1283 -179.936 -0.2024 -0.1192 179.6144 179.93 0.2651 0.1172 -179.5476 179.7478 -0.0627 0.0485 -179.762 -0.5677 179.8 -179.835 0.5327 -0.8825 179.4058 -179.6895 0.5988 -0.1274 179.7772 -179.8633 0.0413 0.1317 -179.7516 179.7922 -0.091 0.0272 179.6581 178.9386 -1.4305 0.7029 -179.5864 -178.2078 1.5028 -89.2408 30.2631 151.1863 89.6345 -150.8617 -29.9384 0.3675 -179.5373 -178.6748 1.4203 -0.3705 179.5127 178.6696 -1.4472 -151.3088 -30.0659 89.3313 29.6811 150.924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.633441 0.000000 2.350408 2.361157 0.000000 2.476356 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-89.1672 -121.4888 -125.2083 -5.6506 -0.8076 -3.4106 22.7876 -9.5340 -13.2535 -5.6506 -0.8076 -3.4106 61.2019 20.8817 -11.6340 31.3471 24.6329 1.8820 -5.7262 -4.4519 -5.2013 8.6529 -9214.4755 -1451.4845 -191.4439 30.4842 -36.0178 -62.8320 42.0647 2.1819 57.7868 -1880.2423 -1902.4192 -272.1945 -39.4953 11.8784 16.1497 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709477 0.000000 2.379326 2.402523 0.000000 2.508992 3.560062 2.375274 0.000000 1.256679 3.547800 1.423658 1.531440 0.000000 2.985262 3.008484 1.439360 3.778038 2.545600 0.000000 3.145254 4.953016 3.784677 1.466968 2.654541 5.131792 0.000000 3.548647 1.255702 1.443362 2.348561 2.338241 2.559181 3.784096 0.000000 3.552404 2.461505 2.343162 1.374570 2.334472 3.741140 2.561395 1.481790 0.000000 4.259935 3.004545 2.472017 4.779721 3.737759 1.416350 6.187953 3.071971 4.449809 0.000000 2.994293 4.284072 2.477503 4.504802 3.075235 1.416208 5.684897 3.758069 4.758953 2.449720 0.000000 4.561867 5.489401 4.866545 2.506685 3.941633 6.282721 1.427549 4.491155 3.043595 7.222075 6.960799 0.000000 2.992398 6.081705 4.466953 2.532136 3.094595 5.623785 1.426523 4.847555 3.836220 6.798526 5.886398 2.445110 0.000000 5.258800 5.267455 4.292589 6.606546 5.251772 2.853238 7.901103 5.255870 6.564223 2.467547 2.467769 9.112677 8.190242 0.000000 5.451430 7.752855 6.627465 4.342444 5.375412 7.915793 2.875676 6.632420 5.298838 9.011260 8.289314 2.461659 2.466867 10.588658 0.000000 5.227738 4.269796 3.759732 6.107044 4.932486 2.443910 7.486814 4.450308 5.841744 1.409705 2.817439 8.580174 7.978225 1.418197 10.273900 0.000000 4.264357 5.245998 3.763346 5.895274 4.453536 2.443777 7.078429 4.947021 6.079650 2.817158 1.409893 8.362366 7.220011 1.418155 9.649538 2.428748 0.000000 5.520934 6.892795 6.175201 3.800182 5.118582 7.563191 2.465213 5.887384 4.447011 8.550075 8.137107 1.404002 2.819993 10.358039 1.422761 9.888263 9.534916 0.000000 4.322566 7.372839 5.868507 3.816869 4.502783 7.030029 2.462025 6.163781 5.020927 8.199450 7.245885 2.811148 1.408236 9.563003 1.418784 9.375749 8.557799 2.433548 0.000000 6.659779 6.651546 5.810852 8.120224 6.744576 4.371537 9.398252 6.740299 8.073449 3.859776 3.860281 10.625357 9.627693 1.518500 12.049686 2.557295 2.557897 11.859412 10.981498 0.000000 6.843508 9.247375 8.135531 5.858379 6.861026 9.405901 4.391666 8.141597 6.787875 10.513216 9.722274 3.851616 3.857688 12.040888 1.516168 11.762359 11.064077 2.557904 2.557330 13.484889 0.000000 4.598694 2.808387 3.371791 2.225637 3.406699 4.717346 2.988772 2.241768 1.089203 5.275476 5.785887 2.944405 4.393238 7.486370 5.382305 6.669669 7.078761 4.296985 5.389728 8.978380 6.795821 0.000000 4.738010 2.477344 2.698851 4.748448 4.001036 2.179687 6.168172 2.810692 4.177948 1.092392 3.440948 7.043500 6.948013 3.453741 8.997402 2.174671 3.909539 8.399805 8.322531 4.731048 10.502612 4.847956 0.000000 2.471421 4.769232 2.708558 4.243959 2.824506 2.179927 5.236634 4.030904 4.746707 3.441123 1.092283 6.559317 5.261680 3.453563 7.663519 3.909670 2.174370 7.635479 6.561590 4.731296 9.045797 5.793383 4.346471 0.000000 5.106963 5.015415 4.894809 2.726132 4.256841 6.333918 2.190417 4.203076 2.726482 7.129561 7.171393 1.095525 3.444153 9.186739 3.444966 8.523663 8.558569 2.159625 3.906540 10.704715 4.716737 2.254612 6.817177 6.895634 0.000000 2.210762 6.097844 4.145273 2.752408 2.722070 5.098032 2.178254 4.842308 4.126934 6.329742 5.167347 3.436318 1.093002 7.467966 3.454954 7.395321 6.432750 3.912981 2.175683 8.853325 4.731990 4.888833 6.625467 4.484631 4.350670 0.000000 6.223112 4.732283 4.635392 6.936525 5.860954 3.432497 8.335305 5.121517 6.540985 2.165798 3.913935 9.358021 8.896153 2.177644 11.137750 1.096534 3.426146 10.686767 10.289328 2.762541 12.631502 7.275892 2.491418 5.006171 9.222792 8.355133 0.000000 4.731939 6.244250 4.640704 6.601185 5.130353 3.432395 7.671508 5.879603 6.917538 3.913686 2.165974 8.998966 7.652189 2.177594 10.090986 3.426163 1.096581 10.096910 8.925578 2.763505 11.449069 7.936480 5.006076 2.490943 9.280438 6.784549 4.338077 0.000000 6.566920 7.471715 7.031982 4.672110 6.076738 8.449030 3.453844 6.575722 5.098379 9.368896 9.096087 2.166422 3.916494 11.276051 2.180386 10.735886 10.499639 1.096519 3.429624 12.787094 2.761329 4.731356 9.133952 8.629854 2.476792 5.009473 11.490771 11.094004 0.000000 4.698815 8.247683 6.545900 4.695535 5.133333 7.582544 3.449245 7.011974 5.972837 8.791131 7.633765 3.907589 2.165990 9.944004 2.176482 9.880803 8.871127 3.430046 1.096467 11.301539 2.761612 6.422957 9.005851 6.875502 5.002990 2.495437 10.823407 9.128148 4.339948 0.000000 7.296093 6.875956 6.279300 8.611129 7.294635 4.867564 9.925863 7.089303 8.464912 4.353672 4.352567 11.108594 10.225536 2.177115 12.619203 3.085811 3.089242 12.370664 11.590800 1.107646 14.066787 9.317774 5.180681 5.182556 11.128935 9.490009 3.195036 3.201304 13.270216 11.947728 0.000000 7.258622 6.970664 6.306441 8.624560 7.291204 4.891769 9.923573 7.149590 8.510174 4.114780 4.617727 11.118959 10.195956 2.180872 12.596640 2.725370 3.430158 12.369425 11.553553 1.104326 14.040347 9.377427 4.813997 5.562548 11.157514 9.445144 2.522708 3.756525 13.276900 11.892928 1.780548 0.000000 6.781367 7.444798 6.309044 8.516780 7.062279 4.892655 9.702145 7.386415 8.632746 4.616987 4.117299 10.997595 9.773315 2.181269 12.229861 3.431049 2.725617 12.165186 11.078734 1.104264 13.618316 9.596187 5.563329 4.814736 11.178278 8.913820 3.757601 2.522051 13.138630 11.294416 1.780908 1.787236 0.000000 6.999771 9.840404 8.529335 6.358692 7.190030 9.720758 4.911850 8.686238 7.405463 10.838855 9.954083 4.609508 4.113030 12.245443 2.178821 12.032734 11.244839 3.432584 2.723881 13.649507 1.103863 7.525967 10.881038 9.253942 5.551046 4.814428 12.912237 11.574167 3.757048 2.518274 14.290758 14.190000 13.708617 0.000000 7.593482 9.580738 8.686567 6.350828 7.486291 10.010155 4.912476 8.543648 7.130176 11.035351 10.448003 4.108849 4.615203 12.711484 2.179995 12.329825 11.808464 2.724980 3.430607 14.178758 1.104076 6.989445 10.923439 9.841192 4.797808 5.563187 13.146369 12.261519 2.519808 3.755399 14.763445 14.686050 14.369385 1.788891 0.000000 7.276575 9.675826 8.576501 6.323748 7.309725 9.835627 4.884554 8.581464 7.235725 11.008325 10.064926 4.341692 4.349463 12.451806 2.172501 12.242178 11.406627 3.083948 3.086319 13.885950 1.107847 7.228055 11.050330 9.315814 5.163625 5.182240 13.149870 11.731291 3.192342 3.197765 14.408587 14.508233 13.999927 1.780166 1.780191 0.000000 0.9548996 0.1257270 0.1126530 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= 226 226 226 226 226 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 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= 12246 NPrTT= 63321 LenC2= 10041 LenP2D= 32150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.526634593671 -898.648738015726 -0.122103422056 -898.788344115530 -0.139606099804 -898.149600311775 0.638743803755 -898.900425713987 -0.750825402212 -898.946965140569 -0.046539426582 -898.948660344059 -0.001695203490 -898.948725239851 -0.000064895793 -898.948750991502 -0.000025751651 -898.948757171117 -0.000006179615 -898.948890978868 -0.000133807750 -898.948896336254 -0.000005357386 -898.948894253974 0.000002082280 -898.948896644596 -0.000002390622 -898.948896722551 -0.000000077956 -898.948896724612 -0.000000002060 -898.948896724635 -0.000000000023 -898.948896724696 -0.000000000061 -898.948896724709 -0.000000000013 -898.948896725 19 8.954790512279e+02 -5.059698748294e+03 1.782079170217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32201081e+00 2.92847149e-01 -5.07753949e-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 8 8 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 0.002011636 0.077848913 -0.001010882 -0.045294296 -0.067863929 0.000568678 0.000530381 0.003237716 0.000056764 0.001532213 0.020148051 -0.000315340 -0.009114187 -0.086107177 0.001426070 0.016420317 -0.006090061 0.000130278 -0.006111870 -0.003983942 0.000151894 0.051000584 0.072623326 -0.001038520 -0.016883812 -0.017614313 0.000394313 0.002332718 -0.011325960 0.005160446 0.008567938 0.007228391 -0.006097670 0.001452678 -0.007996897 -0.000224593 -0.009151039 0.014519942 -0.001410798 -0.006669023 0.002913620 0.001606224 0.006697153 0.004402975 0.001448336 -0.002266038 -0.001123169 0.000478303 -0.000802173 0.002306671 -0.000363827 -0.000220378 -0.006253157 0.000290947 0.000958321 0.002684737 -0.000040581 -0.011126867 0.003809833 -0.000025650 0.012387198 0.004061386 0.000500186 0.004723068 -0.006127040 0.000028824 0.000287638 0.002018347 -0.000540421 -0.000990729 -0.001573611 0.000688617 -0.000607615 -0.003174756 0.000361959 0.001635059 -0.003463630 0.000374047 -0.003648407 -0.002126953 0.001802993 -0.001507787 0.004252881 -0.001204784 0.004109983 -0.002683755 0.000546583 0.001616621 0.004042449 0.000137019 -0.003422593 -0.000628742 -0.003885989 -0.001954475 -0.002880551 0.002721708 0.000538212 0.004356141 -0.000587770 -0.000931722 0.003637982 0.000641646 0.001598354 -0.003566496 0.001104773 0.002302939 0.000490778 -0.003873784 0.086107177 0.016927820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.963095694099 -898.963119440522 -0.000023746423 -898.963117583438 0.000001857084 -898.963119740514 -0.000002157076 -898.963119784522 -0.000000044009 -898.963119792977 -0.000000008455 -898.963119795608 -0.000000002631 -898.963119796002 -0.000000000395 -898.963119796066 -0.000000000064 -898.963119796016 0.000000000051 -898.963119796 10 8.944806166424e+02 -5.027931938299e+03 1.766774582880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775949 -18.771646 -14.061408 -10.033668 -10.027357 -9.957065 -9.952063 -9.937840 -9.935172 -9.933979 -9.924395 -9.919745 -9.916524 -9.916125 -9.914954 -9.905814 -9.905536 -9.905273 -9.902861 -9.902649 -9.891391 -0.990762 -0.972841 -0.890820 -0.803149 -0.786587 -0.759877 -0.719843 -0.691770 -0.689741 -0.676170 -0.649756 -0.627760 -0.611999 -0.573123 -0.566885 -0.555006 -0.541702 -0.525002 -0.506827 -0.467333 -0.461401 -0.434745 -0.426966 -0.425511 -0.420976 -0.414333 -0.404878 -0.389367 -0.387142 -0.386067 -0.383131 -0.379937 -0.373161 -0.371435 -0.369096 -0.358325 -0.351409 -0.343091 -0.337632 -0.324835 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85913 0.97684 0.86597 1.33193 1.04653 0.99287 0.42740 0.20835 0.36541 1.13255 0.85911 0.98087 0.85462 1.23662 1.14332 0.98448 0.34359 0.29040 0.35975 1.15920 0.83096 0.82053 0.75134 0.97022 0.97183 1.14455 0.14035 0.09990 0.46003 1.17441 0.81375 0.75669 0.49972 0.91311 0.91844 0.74830 -0.09747 -0.13944 0.23163 1.17455 0.81382 0.78998 0.28229 0.87521 0.86957 0.73162 0.15158 0.07220 0.16085 1.17435 0.81413 0.76042 0.31778 0.79944 0.91554 0.86735 -0.11989 -0.07591 0.06551 1.17433 0.81388 0.75186 0.45086 0.89305 0.92655 0.79335 -0.14345 -0.24291 0.21792 1.17456 0.81396 0.79442 0.24196 0.91881 0.82847 0.73547 0.09100 0.09092 0.16745 1.17432 0.81396 0.74451 0.63402 0.89394 0.95586 0.77834 0.11670 0.10688 0.23248 1.17437 0.81404 0.75377 0.54433 0.91109 0.90091 0.80775 0.04564 0.18965 0.21206 1.17437 0.81404 0.75357 0.54293 0.93504 0.87721 0.80809 0.10442 0.12698 0.21448 1.17438 0.81398 0.75244 0.55484 0.92291 0.93809 0.74948 0.04615 0.16165 0.23802 1.17439 0.81394 0.75413 0.58758 0.95194 0.92999 0.72485 0.08765 0.10421 0.22417 1.17443 0.81406 0.75884 0.39169 0.89709 0.86866 0.80335 -0.11656 -0.11256 0.07135 1.17446 0.81402 0.76199 0.39819 0.90902 0.91787 0.73034 -0.12704 -0.22878 0.20203 1.17439 0.81405 0.75101 0.55744 0.91894 0.87519 0.81904 0.14476 0.11987 0.21368 1.17439 0.81405 0.75097 0.55688 0.90777 0.89049 0.81496 0.06286 0.20605 0.21136 1.17439 0.81401 0.74996 0.56533 0.93039 0.92044 0.76355 0.15519 0.07962 0.24683 1.17439 0.81401 0.75026 0.56354 0.91722 0.93534 0.76182 0.05557 0.17849 0.24842 1.17419 0.81433 0.72351 0.73008 0.87779 0.92551 0.92801 0.15719 0.23801 0.23986 1.17419 0.81432 0.72356 0.73208 0.87530 0.93293 0.92641 0.15299 0.24231 0.23141 0.50970 0.21825 0.51247 0.22080 0.51280 0.22217 0.51803 0.25606 0.50799 0.19802 0.51588 0.25229 0.51595 0.25284 0.51561 0.24931 0.51540 0.24825 0.50666 0.25636 0.50997 0.26476 0.51008 0.26447 0.50934 0.25982 0.50946 0.26192 0.50527 0.25303 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 C C C C H H H H H H H H H H H H H H H -0.206955 -0.185304 -0.348913 0.180852 0.078314 0.481279 0.364574 0.142965 -0.451007 -0.353611 -0.351127 -0.351941 -0.352853 0.449654 0.447913 -0.388363 -0.389766 -0.399708 -0.399060 -0.808499 -0.805496 0.272058 0.266729 0.265031 0.225910 0.293996 0.231826 0.231209 0.235082 0.236351 0.236981 0.225269 0.225452 0.230835 0.228627 0.241698 0.00000 1.27116131e+00 3.44501768e-01 -1.58254748e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2310 0.8756 -0.0402 3.3478 -85.3020 -124.1184 -124.4813 -6.8291 -1.6547 -4.5332 25.9985 -12.8178 -13.1807 -6.8291 -1.6547 -4.5332 57.4615 20.1690 -7.6487 38.0803 32.4627 6.7415 -11.5607 -4.3251 -2.8149 17.5669 -9255.0955 -1446.3357 -235.1995 2.7597 -71.5326 -63.9038 13.3388 -19.8860 27.9534 -1926.1433 -1935.8796 -269.5115 -50.4639 9.1064 18.4324 0 -898.9631198 4.684E-9 3.181E-5 19.3292789,-9.5297273,-9.7995517,-5.0772594,-1.2302486,-3.370314 C01 [X(C18H15N1O2)] 1.2711613 0.3445018 -0.0158255 @ 0.000044615 0.000076859 -0.000012661 -0.000007693 -0.000117842 -0.000030956 -0.000003135 0.000024878 0.000017498 0.000021326 -0.000003635 0.000032229 -0.000047800 -0.000094578 -0.000058847 0.000077133 -0.000038412 -0.000019123 0.000026212 0.000046964 0.000001043 0.000066968 0.000103944 0.000029053 -0.000044486 -0.000015987 0.000003292 -0.000069480 0.000001625 0.000044094 -0.000018809 0.000019082 0.000019069 0.000006566 -0.000004878 -0.000012284 -0.000054345 -0.000043597 0.000013448 -0.000019560 -0.000014943 0.000007242 -0.000003886 0.000023979 0.000003584 0.000037491 0.000038517 -0.000017887 0.000034596 -0.000049878 0.000005330 -0.000037629 0.000005655 -0.000011712 0.000011570 -0.000051587 0.000004405 -0.000056206 0.000020757 0.000000929 0.000060322 0.000025064 -0.000003255 -0.000016963 0.000013898 0.000019396 -0.000022887 0.000037659 -0.000001977 0.000006242 0.000003017 0.000002598 0.000013753 0.000014550 -0.000007361 -0.000011122 0.000006553 -0.000006938 0.000000670 0.000001367 0.000008051 0.000003059 0.000005311 -0.000004803 0.000003441 -0.000006110 0.000001572 -0.000001708 0.000005056 -0.000002931 0.000015467 0.000011173 0.000004038 0.000016120 -0.000008860 -0.000012425 0.000014288 -0.000005609 0.000000161 -0.000018934 -0.000006724 -0.000021186 -0.000018563 -0.000002573 -0.000000889 -0.000006635 -0.000020695 0.000008204 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000256671 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25004.inp" -scrdir="/scratch/" chk=000256671-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 000256671 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 12 12 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000036 0.145347 0.028900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.505655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.7136441855 240 564 240 73 73 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709477 0.000000 2.379326 2.402522 0.000000 2.508992 3.560061 2.375274 0.000000 1.256679 3.547800 1.423658 1.531440 0.000000 2.985262 3.008484 1.439360 3.778038 2.545599 0.000000 3.145254 4.953015 3.784677 1.466969 2.654541 5.131793 0.000000 3.548647 1.255702 1.443362 2.348560 2.338240 2.559181 3.784096 0.000000 3.552404 2.461505 2.343161 1.374569 2.334472 3.741140 2.561395 1.481789 0.000000 4.259934 3.004545 2.472016 4.779721 3.737758 1.416350 6.187953 3.071970 4.449809 0.000000 2.994293 4.284071 2.477503 4.504802 3.075235 1.416208 5.684897 3.758069 4.758953 2.449720 0.000000 4.561867 5.489401 4.866545 2.506686 3.941634 6.282721 1.427548 4.491155 3.043595 7.222074 6.960799 0.000000 2.992398 6.081704 4.466953 2.532136 3.094596 5.623784 1.426523 4.847555 3.836219 6.798525 5.886397 2.445109 0.000000 5.258801 5.267455 4.292589 6.606546 5.251771 2.853238 7.901103 5.255870 6.564224 2.467548 2.467770 9.112677 8.190242 0.000000 5.451430 7.752855 6.627464 4.342444 5.375412 7.915792 2.875676 6.632420 5.298838 9.011259 8.289314 2.461658 2.466866 10.588658 0.000000 5.227738 4.269796 3.759732 6.107043 4.932486 2.443911 7.486814 4.450308 5.841744 1.409705 2.817439 8.580174 7.978225 1.418198 10.273900 0.000000 4.264358 5.245999 3.763347 5.895274 4.453536 2.443777 7.078430 4.947022 6.079650 2.817158 1.409893 8.362366 7.220011 1.418155 9.649538 2.428749 0.000000 5.520934 6.892795 6.175201 3.800183 5.118583 7.563191 2.465213 5.887384 4.447011 8.550075 8.137107 1.404002 2.819993 10.358040 1.422760 9.888263 9.534916 0.000000 4.322566 7.372839 5.868507 3.816870 4.502783 7.030029 2.462025 6.163781 5.020927 8.199449 7.245885 2.811148 1.408236 9.563004 1.418783 9.375749 8.557799 2.433548 0.000000 6.659779 6.651545 5.810852 8.120223 6.744576 4.371537 9.398252 6.740299 8.073448 3.859776 3.860280 10.625356 9.627693 1.518499 12.049686 2.557295 2.557896 11.859412 10.981498 0.000000 6.843508 9.247375 8.135531 5.858379 6.861026 9.405901 4.391667 8.141597 6.787875 10.513215 9.722274 3.851616 3.857688 12.040888 1.516168 11.762359 11.064078 2.557905 2.557330 13.484889 0.000000 4.598694 2.808387 3.371790 2.225637 3.406699 4.717345 2.988772 2.241768 1.089203 5.275475 5.785887 2.944405 4.393237 7.486370 5.382305 6.669668 7.078761 4.296985 5.389728 8.978380 6.795822 0.000000 4.738010 2.477344 2.698851 4.748447 4.001036 2.179688 6.168172 2.810691 4.177948 1.092393 3.440948 7.043500 6.948013 3.453741 8.997402 2.174671 3.909540 8.399805 8.322531 4.731048 10.502612 4.847956 0.000000 2.471421 4.769232 2.708558 4.243959 2.824507 2.179927 5.236635 4.030904 4.746707 3.441123 1.092283 6.559317 5.261681 3.453563 7.663520 3.909670 2.174370 7.635480 6.561591 4.731296 9.045797 5.793384 4.346471 0.000000 5.106963 5.015415 4.894809 2.726133 4.256841 6.333918 2.190417 4.203076 2.726482 7.129561 7.171393 1.095526 3.444152 9.186739 3.444965 8.523663 8.558570 2.159624 3.906540 10.704714 4.716737 2.254612 6.817177 6.895634 0.000000 2.210762 6.097843 4.145274 2.752408 2.722070 5.098031 2.178255 4.842308 4.126934 6.329741 5.167347 3.436319 1.093003 7.467966 3.454955 7.395321 6.432750 3.912982 2.175684 8.853324 4.731990 4.888834 6.625467 4.484631 4.350670 0.000000 6.223112 4.732283 4.635391 6.936524 5.860953 3.432497 8.335305 5.121516 6.540984 2.165798 3.913935 9.358021 8.896152 2.177644 11.137750 1.096533 3.426146 10.686767 10.289328 2.762541 12.631503 7.275891 2.491417 5.006171 9.222791 8.355132 0.000000 4.731939 6.244250 4.640704 6.601184 5.130353 3.432395 7.671508 5.879603 6.917538 3.913685 2.165974 8.998966 7.652189 2.177594 10.090986 3.426164 1.096580 10.096910 8.925578 2.763504 11.449069 7.936480 5.006076 2.490943 9.280438 6.784549 4.338077 0.000000 6.566920 7.471715 7.031982 4.672111 6.076738 8.449030 3.453844 6.575722 5.098379 9.368896 9.096087 2.166422 3.916494 11.276052 2.180386 10.735886 10.499639 1.096519 3.429624 12.787094 2.761329 4.731357 9.133952 8.629855 2.476792 5.009473 11.490771 11.094004 0.000000 4.698814 8.247682 6.545900 4.695536 5.133333 7.582544 3.449245 7.011973 5.972837 8.791130 7.633765 3.907589 2.165990 9.944004 2.176483 9.880802 8.871128 3.430046 1.096467 11.301538 2.761612 6.422957 9.005852 6.875503 5.002990 2.495437 10.823407 9.128148 4.339949 0.000000 7.296092 6.875955 6.279299 8.611128 7.294634 4.867563 9.925863 7.089303 8.464911 4.353672 4.352566 11.108593 10.225535 2.177114 12.619203 3.085811 3.089241 12.370664 11.590800 1.107646 14.066786 9.317773 5.180680 5.182555 11.128934 9.490009 3.195036 3.201303 13.270216 11.947728 0.000000 7.258622 6.970664 6.306441 8.624560 7.291204 4.891769 9.923574 7.149590 8.510174 4.114781 4.617727 11.118959 10.195956 2.180872 12.596640 2.725370 3.430157 12.369425 11.553553 1.104326 14.040347 9.377427 4.813997 5.562547 11.157515 9.445144 2.522708 3.756525 13.276901 11.892927 1.780547 0.000000 6.781368 7.444798 6.309045 8.516780 7.062279 4.892655 9.702146 7.386415 8.632746 4.616987 4.117299 10.997595 9.773316 2.181269 12.229861 3.431050 2.725617 12.165187 11.078735 1.104263 13.618317 9.596187 5.563329 4.814736 11.178278 8.913820 3.757601 2.522051 13.138631 11.294416 1.780908 1.787235 0.000000 6.999771 9.840404 8.529335 6.358693 7.190030 9.720758 4.911851 8.686238 7.405463 10.838855 9.954084 4.609508 4.113031 12.245443 2.178821 12.032735 11.244840 3.432584 2.723881 13.649507 1.103863 7.525968 10.881039 9.253943 5.551046 4.814429 12.912237 11.574167 3.757049 2.518275 14.290758 14.190000 13.708618 0.000000 7.593482 9.580738 8.686567 6.350828 7.486291 10.010155 4.912476 8.543648 7.130176 11.035351 10.448003 4.108849 4.615203 12.711484 2.179995 12.329825 11.808465 2.724980 3.430607 14.178757 1.104077 6.989446 10.923439 9.841192 4.797808 5.563187 13.146369 12.261519 2.519808 3.755399 14.763444 14.686050 14.369385 1.788891 0.000000 7.276575 9.675825 8.576501 6.323749 7.309726 9.835626 4.884553 8.581464 7.235725 11.008324 10.064926 4.341692 4.349462 12.451806 2.172502 12.242178 11.406627 3.083948 3.086318 13.885949 1.107847 7.228055 11.050330 9.315814 5.163625 5.182241 13.149869 11.731291 3.192342 3.197765 14.408586 14.508232 13.999927 1.780166 1.780191 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:21,20,18,19,16,17,12,13,10,11,9,15,14,7,6,4,8,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:36O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4;s2s3;s4s8;s6;s6;s7;s7;;;s10s14;s11s14;s12s15;s13s15;s14;s15;s9;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9548997 0.1257270 0.1126530 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= 12246 NPrTT= 63321 LenC2= 10041 LenP2D= 32150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.548871327606 -898.653067892033 -0.104196564427 -898.792421282939 -0.139353390906 -898.115334539894 0.677086743045 -898.919144549841 -0.803810009947 -898.960924560121 -0.041780010280 -898.962826127528 -0.001901567407 -898.962933618366 -0.000107490838 -898.962999235465 -0.000065617099 -898.963007112931 -0.000007877466 -898.963090754446 -0.000083641515 -898.963096253814 -0.000005499368 -898.963094161912 0.000002091901 -898.963096530463 -0.000002368551 -898.963096616149 -0.000000085686 -898.963096619108 -0.000000002959 -898.963096619286 -0.000000000178 -898.963096619298 -0.000000000012 -898.963096619328 -0.000000000030 -898.963096619 19 8.944807986678e+02 -5.027932362368e+03 1.766774822895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D+03 1.81D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.25D+02 3.08D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.29D+00 9.70D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.49D-04 3.38D-03. 82 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.17D-07 2.37D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.04D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 529 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.357 24.690 212.555 1.998 5.839 100.360 653.485 130.116 569.934 2.119 9.625 168.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3465.300S 2018-02-23T21:16:38.000+01:00 -18.77595 -18.77164 -14.06141 -10.03367 -10.02736 -9.95706 -9.95206 -9.93783 -9.93517 -9.93398 -9.92439 -9.91974 -9.91652 -9.91612 -9.91495 -9.90581 -9.90553 -9.90527 -9.90286 -9.90265 -9.89139 -0.99076 -0.97284 -0.89082 -0.80315 -0.78658 -0.75988 -0.71984 -0.69177 -0.68974 -0.67617 -0.64975 -0.62776 -0.61200 -0.57312 -0.56688 -0.55500 -0.54170 -0.52500 -0.50683 -0.46733 -0.46140 -0.43474 -0.42697 -0.42551 -0.42097 -0.41433 -0.40488 -0.38936 -0.38714 -0.38606 -0.38313 -0.37994 -0.37316 -0.37143 -0.36910 -0.35832 -0.35141 -0.34309 -0.33763 -0.32483 -0.32129 -0.31622 -0.31050 -0.30075 -0.28340 -0.26525 -0.24599 -0.24153 -0.22491 -0.22359 -0.22319 -0.20089 -0.13820 -0.05911 -0.05218 -0.03991 -0.03571 0.01034 0.02599 0.07425 0.08580 0.08907 0.09448 0.09986 0.10007 0.10482 0.11957 0.13042 0.13195 0.13540 0.13907 0.14667 0.14983 0.15211 0.15649 0.15984 0.16176 0.16916 0.17558 0.18485 0.18709 0.19062 0.19819 0.20765 0.21184 0.23110 0.23326 0.23657 0.23813 0.24787 0.25096 0.25584 0.26191 0.26689 0.26991 0.27598 0.29257 0.29771 0.30317 0.30873 0.31090 0.31799 0.32146 0.32774 0.33301 0.33727 0.34229 0.34372 0.35019 0.35588 0.36010 0.36506 0.37297 0.37949 0.38376 0.38939 0.39732 0.40042 0.40664 0.41297 0.41494 0.41649 0.42052 0.42275 0.42991 0.43984 0.44704 0.45166 0.46166 0.47280 0.47988 0.48180 0.49167 0.50306 0.50611 0.51170 0.52423 0.53557 0.54319 0.56888 0.59013 0.60542 0.61616 0.63146 0.63629 0.64605 0.65600 0.66529 0.67985 0.68763 0.72393 0.73518 0.74661 0.76110 0.77415 0.78013 0.78343 0.81257 0.82623 0.87712 0.88309 0.88849 0.89452 0.91857 0.92636 0.93260 0.93719 0.96530 0.97058 0.97944 0.99074 0.99996 1.01615 1.01934 1.03894 1.04461 1.05213 1.07218 1.07783 1.08664 1.09260 1.10703 1.14456 1.17813 1.19209 1.21330 1.21893 1.26081 1.27432 1.27934 1.31384 1.34956 1.40079 1.45164 1.46365 1.48138 1.67597 1.73142 22.25916 22.33640 22.44400 22.47822 22.53883 22.55001 22.56733 22.57679 22.57799 22.61283 22.63403 22.65569 22.66138 22.70698 22.70777 22.73025 22.77812 22.78402 31.51643 41.52900 41.54706 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 C C C C H H H H H H H H H H H H H H H -0.206962 -0.185329 -0.348956 0.180840 0.078392 0.481294 0.364608 0.143024 -0.451042 -0.353658 -0.351121 -0.351913 -0.352847 0.449695 0.447970 -0.388413 -0.389746 -0.399756 -0.399037 -0.808496 -0.805519 0.272075 0.266719 0.265035 0.225871 0.293970 0.231832 0.231202 0.235093 0.236327 0.236977 0.225269 0.225448 0.230835 0.228629 0.241691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.206962 -0.185329 -0.348956 0.180840 0.078392 0.481294 0.364608 0.143024 -0.178967 -0.086939 -0.086086 -0.126041 -0.058876 0.449695 0.447970 -0.156581 -0.158545 -0.164663 -0.162711 -0.120803 -0.104365 0.00000 -1.27073678e+00 -3.46502520e-01 3.37202229e-04 3.86357420e+02 2.46896518e+01 2.12554535e+02 1.99790628e+00 5.83871967e+00 1.00360136e+02 -7.2918 -2.1384 -1.0365 -0.0008 -0.0005 0.0002 18.5024 28.4242 31.0227 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 18.4467 28.3109 30.9110 33.2917 48.5888 55.5248 79.8999 114.1053 155.1466 158.9467 191.3536 215.0100 274.1839 286.5111 290.9944 310.7267 348.7848 370.7324 396.6556 399.2085 406.7795 437.8083 451.9729 509.2975 534.3677 563.4246 589.4256 631.8826 635.5747 640.4362 682.1449 687.2265 715.1398 724.5474 757.7906 761.2931 791.8360 815.4483 822.7706 833.2520 835.3747 844.8122 864.1541 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