Gaussian 09 GINC-KIMIK2073 CBGUSER 000294848 EM64L-G09RevD.01 17-Apr-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 430.22069999999974 0 1 AuxInfo=1/0/N:19,20,28,32,23,24,21,29,25,30,16,26,31,18,15,17,27,22,10,12,14,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(5,6)(24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1/rA:43OO1O1O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s2s3;s6s7;s4s5;s8s9;s10;s10;s11s15;s1;s16;s16;s15;s1;s18s19;s18s20;s17;s12s25;s13s22;s21s26;s22;s27;s14s30;s29s31;s10;s19;s20;s21;s23;s24;s25;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4211.inp" -scrdir="/scratch/" chk=000294848.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 000294848 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 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 28 29 29 30 30 31 32 18 22 11 11 13 13 12 12 14 14 15 16 33 17 26 27 31 17 21 19 20 25 23 24 23 34 24 35 28 36 27 29 37 38 26 39 28 30 40 32 41 31 42 32 43 1.4166 1.3609 1.2152 1.2332 1.2183 1.2148 1.2202 1.2186 1.219 1.2169 1.3716 1.4422 1.0491 1.4575 1.4693 1.4755 1.4761 1.4368 1.4349 1.4072 1.4081 1.4102 1.398 1.399 1.395 1.0928 1.3944 1.093 1.3717 1.091 1.4202 1.4109 1.091 1.0928 1.389 1.1068 1.4231 1.4029 1.0994 1.3846 1.0908 1.3976 1.1063 1.4142 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 15 15 16 2 2 3 6 6 7 4 4 5 8 8 9 10 10 17 10 10 19 11 11 15 1 1 23 16 16 23 16 16 24 15 15 28 1 1 27 18 18 19 18 18 20 17 17 26 12 12 25 13 13 22 21 21 26 22 22 32 27 27 31 14 14 30 29 29 31 1 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 22 16 33 33 3 17 17 7 26 26 5 27 27 9 31 31 17 21 21 19 20 20 15 25 25 23 24 24 23 34 34 24 35 35 28 36 36 27 29 29 19 37 37 20 38 38 26 39 39 25 28 28 22 30 30 26 40 40 32 41 41 31 42 42 30 32 32 31 43 43 119.5936 124.8131 119.3627 115.8242 123.6731 118.4328 117.8939 125.2417 117.2232 117.5351 125.8227 116.6302 117.547 125.6138 116.9885 117.3977 120.7249 121.2447 118.0278 120.5923 118.0058 121.3215 123.1214 116.9675 119.9111 120.8535 115.3481 123.393 119.5322 120.4379 120.0195 119.4914 120.5631 119.9455 121.2085 119.164 119.6132 114.3872 124.8857 120.7209 118.1177 120.8665 120.996 118.1422 120.3235 121.5253 120.2895 119.4203 120.2902 120.3051 119.1956 120.498 121.5535 119.1602 119.2862 120.0416 121.4206 118.5375 119.5109 120.2858 120.1978 119.431 119.8615 120.7075 119.713 119.1362 121.1506 119.8974 121.0289 119.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 16 16 33 33 15 15 33 33 2 2 3 3 6 6 7 7 4 4 5 5 8 8 9 9 10 10 21 21 10 10 17 17 10 10 20 20 10 10 19 19 11 11 15 15 1 1 24 24 1 1 23 23 16 16 34 34 16 16 35 35 15 15 36 36 1 1 29 29 1 1 27 27 17 17 39 39 12 12 25 25 13 13 22 22 22 22 41 41 27 27 42 42 14 14 30 30 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 18 18 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 27 27 27 27 31 31 31 31 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 27 27 27 27 29 29 29 29 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 31 31 31 31 32 32 32 32 23 24 27 29 17 21 17 21 19 20 19 20 15 25 15 25 25 28 25 28 22 30 22 30 30 32 30 32 11 25 11 25 28 36 28 36 23 34 23 34 24 35 24 35 26 39 26 39 19 37 19 37 20 38 20 38 18 37 18 37 18 38 18 38 26 40 26 40 13 30 13 30 32 41 32 41 12 28 12 28 21 40 21 40 31 42 31 42 31 43 31 43 14 32 14 32 29 43 29 43 67.3479 -119.7193 -175.4532 5.4532 175.9528 -4.6441 -4.1057 175.2974 -57.7296 125.4888 122.327 -54.4546 -178.2475 1.7609 1.9266 -178.065 -179.9342 0.4675 0.0252 -179.5731 176.698 -3.4348 -3.4381 176.4291 179.6834 -0.4968 -0.2957 179.5241 1.0708 -178.9378 -178.3511 1.6403 179.1853 -2.1987 -1.3959 177.22 -177.1963 1.6256 -0.5227 178.2992 177.2302 -2.6702 0.4733 -179.4271 179.3577 -0.6251 -0.6342 179.383 172.4981 -5.8991 0.151 -178.2462 -172.9317 5.9899 -0.1994 178.7221 0.2088 178.6038 -178.6181 -0.2231 -0.1131 -179.021 179.788 0.88 0.1281 179.9303 -178.4817 1.3205 0.1504 -179.7166 179.2855 -0.5814 179.4299 0.286 0.3902 -178.7538 179.7342 -0.6728 -0.2832 179.3098 -179.4657 0.7264 0.9367 -178.8711 -179.6118 0.4185 0.2584 -179.7113 0.1193 -179.8186 179.264 -0.6739 -179.9352 0.2488 0.0343 -179.7818 179.7388 -0.3221 -0.4441 179.4951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 23005 NPrTT= 121983 LenC2= 16041 LenP2D= 49442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.98D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00431 0.00683 0.00775 0.01099 0.01411 0.01528 0.01558 0.01576 0.01634 0.01643 0.01747 0.01790 0.01891 0.01931 0.01959 0.01976 0.02005 0.02037 0.02045 0.02055 0.02069 0.02072 0.02080 0.02093 0.02111 0.02114 0.02116 0.02130 0.02136 0.02143 0.02158 0.02214 0.02469 0.02695 0.04934 0.08066 0.09122 0.09532 0.09596 0.14510 0.15837 0.15934 0.15956 0.15984 0.15986 0.15999 0.16002 0.16025 0.16066 0.16103 0.18352 0.21845 0.22120 0.22274 0.22493 0.23001 0.23283 0.23514 0.23881 0.24372 0.24549 0.24642 0.24785 0.24833 0.24988 0.24997 0.25000 0.25001 0.25002 0.25007 0.25085 0.25151 0.25387 0.28415 0.31958 0.32880 0.32970 0.33557 0.33714 0.33818 0.34463 0.34498 0.34541 0.34696 0.34858 0.35005 0.35084 0.35588 0.36382 0.36713 0.38248 0.39071 0.39982 0.40489 0.41053 0.41401 0.41796 0.42109 0.42599 0.42937 0.43551 0.44069 0.45148 0.45244 0.45527 0.46109 0.46476 0.46999 0.48203 0.49632 0.51896 0.53228 0.57092 0.63385 0.86592 0.92693 0.95323 0.95884 0.96132 0.96507 0.97485 0.98724 RFO step: Lambda=-3.09119240D-07. 1 2 3 0.00208701 0.00000138 0.00000000 0.00000083 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.69891 2.62228 2.42807 2.48617 2.44242 2.42957 2.44517 2.44019 2.44082 2.43708 2.60594 2.68749 1.96786 2.77103 2.78657 2.80622 2.79841 2.74143 2.71417 2.68675 2.68612 2.66647 2.66768 2.66177 2.66144 2.06649 2.65983 2.06935 2.63184 2.06303 2.69910 2.68465 2.06841 2.06584 2.64293 2.06555 2.68556 2.65652 2.06592 2.64897 2.06568 2.65580 2.06577 2.67109 2.06549 2.11620 2.25300 1.96389 2.06576 2.13042 2.08360 2.06916 2.17075 2.05024 2.06220 2.17774 2.03613 2.06894 2.17355 2.05139 2.05824 2.11043 2.13845 2.03390 2.14710 2.05017 2.08279 2.13377 2.02718 2.12223 2.12198 2.03545 2.11859 2.09901 2.10288 2.07956 2.10481 2.08710 2.09127 2.12723 2.07317 2.08178 2.06362 2.14835 2.07114 2.08207 2.10407 2.09631 2.07833 2.08594 2.11890 2.08027 2.09402 2.10890 2.08339 2.08488 2.11479 2.13227 2.03932 2.11158 2.08738 2.11896 2.07677 2.10756 2.08118 2.09434 2.07272 2.10135 2.10911 2.07819 2.08223 2.12276 2.08010 2.12068 2.08240 0.99839 -2.26988 -2.85301 0.30234 2.97024 -0.20281 -0.13543 2.97470 -0.64169 2.58550 2.46220 -0.59380 -3.03494 0.10733 0.11214 -3.02878 -3.13279 0.02568 0.00841 -3.11631 2.59285 -0.54376 -0.57707 2.56951 3.12439 -0.01907 -0.01684 3.12289 0.00260 -3.13970 -3.10935 0.03154 -3.13155 -0.03857 -0.02012 3.07286 -3.08455 -0.00693 -0.03008 3.04755 3.08201 -0.06409 0.02274 -3.12336 3.12657 -0.01283 -0.01436 3.12943 3.03721 -0.06315 0.02832 -3.07205 -3.05075 0.08613 -0.03558 3.10130 0.00501 3.10556 -3.07347 0.02708 0.00962 -3.12717 -3.12745 0.01895 -0.00805 3.12102 -3.10080 0.02826 -0.00938 3.12703 3.11909 -0.02769 3.12994 0.00409 0.00216 -3.12369 -3.13995 -0.01553 -0.00058 3.12385 -3.13194 0.02187 0.02683 -3.10254 -3.11380 0.02776 0.03271 -3.10891 0.01738 -3.12242 -3.14007 0.00332 3.12709 -0.01260 -0.01447 3.12903 3.13119 -0.01215 -0.01231 3.12753 0.00002 0.00000 -0.00004 0.00024 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00007 0.00006 0.00008 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00006 0.00014 -0.00008 -0.00007 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00007 -0.00004 -0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00011 -0.00008 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 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0.00027 -0.00008 0.00006 -0.00024 -0.00010 -0.00002 -0.00003 0.00032 0.00031 -0.00004 -0.00018 0.00003 -0.00011 -0.00004 -0.00007 0.00021 0.00019 -0.00036 -0.00077 0.00006 -0.00035 0.00044 0.00053 -0.00001 0.00008 0.00006 -0.00005 -0.00003 -0.00014 0.00005 0.00008 0.00017 0.00019 0.00006 -0.00014 0.00045 0.00025 0.00027 0.00006 0.00018 -0.00004 -0.00024 -0.00019 -0.00004 0.00001 -0.00012 0.00008 -0.00017 0.00003 0.00009 -0.00001 -0.00004 0.00040 0.00008 0.00007 0.00006 0.00001 0.00003 0.00003 0.00000 -0.00023 -0.00003 -0.00016 0.00014 -0.00001 0.00015 0.00013 -0.00002 0.00013 0.00007 -0.00003 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00009 0.00000 0.00000 -0.00002 -0.00008 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00009 0.00003 0.00006 -0.00001 0.00019 0.00082 -0.00047 -0.00033 -0.00013 0.00010 0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00006 -0.00020 0.00023 -0.00003 0.00039 -0.00025 -0.00016 0.00018 -0.00005 -0.00014 0.00023 -0.00022 -0.00003 0.00005 0.00006 -0.00013 0.00010 0.00003 -0.00013 0.00007 0.00000 -0.00008 0.00015 -0.00013 -0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00020 -0.00018 -0.00002 0.00003 0.00006 -0.00010 0.00026 -0.00009 -0.00018 -0.00002 0.00003 -0.00001 0.00011 -0.00012 0.00000 0.00023 -0.00021 -0.00002 0.00004 0.00005 -0.00009 -0.00006 0.00001 0.00005 -0.00127 -0.00150 0.00111 0.00065 -0.00007 -0.00008 -0.00064 -0.00065 0.00126 0.00153 0.00186 0.00212 0.00067 0.00073 0.00073 0.00079 -0.00009 0.00007 -0.00007 0.00009 -0.00190 -0.00161 -0.00226 -0.00197 -0.00040 -0.00045 -0.00020 -0.00025 0.00050 0.00043 0.00051 0.00044 -0.00029 -0.00057 -0.00030 -0.00058 0.00006 -0.00034 -0.00021 -0.00061 0.00004 0.00001 0.00026 0.00023 -0.00032 -0.00019 -0.00026 -0.00012 0.00000 0.00000 0.00025 0.00025 0.00000 0.00011 -0.00020 -0.00009 -0.00004 -0.00003 0.00035 0.00035 -0.00006 -0.00017 -0.00003 -0.00014 -0.00002 -0.00004 0.00026 0.00024 -0.00047 -0.00078 -0.00004 -0.00034 0.00046 0.00057 -0.00001 0.00011 0.00008 -0.00008 -0.00006 -0.00022 0.00006 0.00008 0.00022 0.00024 0.00014 -0.00001 0.00042 0.00027 0.00026 0.00007 0.00015 -0.00005 -0.00022 -0.00016 -0.00007 -0.00001 -0.00012 0.00007 -0.00018 0.00001 2.69900 2.62228 2.42803 2.48657 2.44250 2.42963 2.44523 2.44020 2.44085 2.43711 2.60594 2.68726 1.96784 2.77087 2.78671 2.80621 2.79856 2.74156 2.71415 2.68688 2.68619 2.66644 2.66770 2.66172 2.66142 2.06646 2.65984 2.06937 2.63185 2.06301 2.69919 2.68466 2.06840 2.06582 2.64285 2.06557 2.68560 2.65651 2.06592 2.64895 2.06570 2.65570 2.06580 2.67115 2.06548 2.11639 2.25382 1.96343 2.06543 2.13028 2.08370 2.06918 2.17071 2.05024 2.06223 2.17774 2.03609 2.06896 2.17352 2.05137 2.05830 2.11023 2.13868 2.03388 2.14748 2.04992 2.08263 2.13395 2.02714 2.12210 2.12221 2.03523 2.11855 2.09905 2.10294 2.07943 2.10491 2.08713 2.09114 2.12730 2.07317 2.08170 2.06377 2.14822 2.07112 2.08210 2.10406 2.09629 2.07833 2.08599 2.11885 2.08046 2.09384 2.10888 2.08343 2.08494 2.11469 2.13254 2.03923 2.11140 2.08736 2.11899 2.07677 2.10767 2.08107 2.09434 2.07295 2.10114 2.10910 2.07824 2.08228 2.12266 2.08004 2.12069 2.08245 0.99712 -2.27138 -2.85190 0.30299 2.97017 -0.20290 -0.13607 2.97405 -0.64042 2.58703 2.46405 -0.59168 -3.03427 0.10806 0.11287 -3.02799 -3.13288 0.02575 0.00834 -3.11622 2.59095 -0.54537 -0.57932 2.56754 3.12399 -0.01952 -0.01704 3.12264 0.00310 -3.13927 -3.10884 0.03198 -3.13184 -0.03913 -0.02043 3.07228 -3.08449 -0.00726 -0.03030 3.04693 3.08205 -0.06409 0.02300 -3.12313 3.12624 -0.01301 -0.01462 3.12931 3.03721 -0.06316 0.02857 -3.07180 -3.05074 0.08624 -0.03578 3.10121 0.00497 3.10553 -3.07312 0.02744 0.00956 -3.12734 -3.12748 0.01880 -0.00807 3.12098 -3.10054 0.02850 -0.00985 3.12626 3.11905 -0.02803 3.13040 0.00466 0.00215 -3.12359 -3.13987 -0.01561 -0.00064 3.12362 -3.13189 0.02195 0.02705 -3.10230 -3.11367 0.02775 0.03313 -3.10864 0.01764 -3.12235 -3.13992 0.00326 3.12687 -0.01276 -0.01454 3.12902 3.13107 -0.01208 -0.01249 3.12754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000030 0.008367 0.002087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.424215e-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 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 7 8 9 10 10 10 11 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 28 29 29 30 30 31 32 18 22 11 11 13 13 12 12 14 14 15 16 33 17 26 27 31 17 21 19 20 25 23 24 23 34 24 35 28 36 27 29 37 38 26 39 28 30 40 32 41 31 42 32 43 1.4282 1.3877 1.2849 1.3156 1.2925 1.2857 1.2939 1.2913 1.2916 1.2896 1.379 1.4222 1.0413 1.4664 1.4746 1.485 1.4809 1.4507 1.4363 1.4218 1.4214 1.411 1.4117 1.4085 1.4084 1.0935 1.4075 1.0951 1.3927 1.0917 1.4283 1.4207 1.0946 1.0932 1.3986 1.093 1.4211 1.4058 1.0932 1.4018 1.0931 1.4054 1.0932 1.4135 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 15 15 16 2 2 3 6 6 7 4 4 5 8 8 9 10 10 17 10 10 19 11 11 15 1 1 23 16 16 23 16 16 24 15 15 28 1 1 27 18 18 19 18 18 20 17 17 26 12 12 25 13 13 22 21 21 26 22 22 32 27 27 31 14 14 30 29 29 31 1 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 22 16 33 33 3 17 17 7 26 26 5 27 27 9 31 31 17 21 21 19 20 20 15 25 25 23 24 24 23 34 34 24 35 35 28 36 36 27 29 29 19 37 37 20 38 38 26 39 39 25 28 28 22 30 30 26 40 40 32 41 41 31 42 42 30 32 32 31 43 43 121.2494 129.0876 112.5229 118.3594 122.0638 119.3814 118.554 124.3747 117.4702 118.1551 124.7752 116.6614 118.5415 124.5353 117.536 117.9287 120.9187 122.5243 116.5341 123.0196 117.4661 119.3351 122.2559 116.1491 121.595 121.5805 116.6228 121.3862 120.2641 120.4861 119.1499 120.5967 119.582 119.8208 121.8812 118.7839 119.2771 118.2364 123.0913 118.6677 119.2937 120.5544 120.1097 119.0797 119.5158 121.4039 119.1905 119.9784 120.831 119.3695 119.4549 121.1684 122.1702 116.8444 120.9848 119.5981 121.4077 118.9904 120.7543 119.243 119.9966 118.7583 120.3984 120.8433 119.0717 119.3032 121.625 119.181 121.5061 119.3129 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 22 22 18 18 16 16 33 33 15 15 33 33 2 2 3 3 6 6 7 7 4 4 5 5 8 8 9 9 10 10 21 21 10 10 17 17 10 10 20 20 10 10 19 19 11 11 15 15 1 1 24 24 1 1 23 23 16 16 34 34 16 16 35 35 15 15 36 36 1 1 29 29 1 1 27 27 17 17 39 39 12 12 25 25 13 13 22 22 22 22 41 41 27 27 42 42 14 14 30 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 18 18 22 22 15 15 15 15 16 16 16 16 17 17 17 17 26 26 26 26 27 27 27 27 31 31 31 31 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 28 28 28 28 27 27 27 27 29 29 29 29 26 26 26 26 28 28 28 28 30 30 30 30 32 32 32 32 31 31 31 31 32 32 32 23 24 27 29 17 21 17 21 19 20 19 20 15 25 15 25 25 28 25 28 22 30 22 30 30 32 30 32 11 25 11 25 28 36 28 36 23 34 23 34 24 35 24 35 26 39 26 39 19 37 19 37 20 38 20 38 18 37 18 37 18 38 18 38 26 40 26 40 13 30 13 30 32 41 32 41 12 28 12 28 21 40 21 40 31 42 31 42 31 43 31 43 14 32 14 32 29 43 29 57.2036 -130.0548 -163.4653 17.3226 170.182 -11.6203 -7.7597 170.4379 -36.7658 148.1384 141.0735 -34.0223 -173.8891 6.1493 6.4252 -173.5364 -179.4954 1.4712 0.482 -178.5514 148.5595 -31.155 -33.0634 147.2221 179.0143 -1.0925 -0.9647 178.9284 0.1489 -179.8916 -178.1525 1.807 -179.4246 -2.2096 -1.1529 176.0621 -176.7319 -0.3968 -1.7236 174.6115 176.5864 -3.6721 1.3029 -178.9556 179.1392 -0.7349 -0.8227 179.3032 174.0194 -3.6184 1.6224 -176.0153 -174.795 4.9348 -2.0383 177.6915 0.2872 177.9357 -176.0967 1.5518 0.5509 -179.1736 -179.1899 1.0855 -0.4614 178.821 -177.663 1.6194 -0.5372 179.1657 178.7105 -1.5867 179.3326 0.2345 0.1237 -178.9744 -179.906 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.22069999999974 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8.602211 7.080588 5.554642 5.021327 8.499711 9.513472 6.580924 7.058492 4.667580 7.406579 8.432392 4.766110 6.183014 5.254184 3.446572 6.614617 2.182166 2.174445 3.922053 4.954711 2.976918 1.094553 3.448862 7.477471 7.222105 4.024069 6.047474 3.057371 4.870619 4.894232 4.115722 5.460528 2.490269 5.017005 4.124514 0.000000 2.609240 8.457972 6.288636 6.279289 4.277820 10.458857 10.895869 8.350945 8.595211 4.614570 7.219862 10.029116 5.025558 7.810033 5.867903 3.456034 7.047579 2.167097 3.927454 2.186261 6.323808 3.739504 3.441403 1.093198 8.322430 8.594236 4.797190 7.699126 4.315383 6.037754 6.374003 5.646879 4.769538 5.018285 2.521831 5.747449 4.339786 0.000000 10.142602 2.363713 3.937233 13.841960 12.617671 3.986740 2.452851 13.829560 15.076974 4.633642 2.629568 2.704258 12.878126 13.945984 3.485171 5.966952 2.174184 8.724197 6.516132 7.029786 3.926114 10.886248 7.921540 8.350844 1.093040 2.172028 12.230067 3.449785 10.540375 13.128730 12.813744 11.569488 4.645941 6.036899 6.963832 5.016789 8.504429 9.211527 0.000000 8.277679 6.064942 6.164101 11.691081 10.940464 2.424544 3.977998 10.186546 11.737297 4.637798 5.378435 2.696206 10.812339 10.542644 3.469491 5.133455 3.914926 7.045282 4.915108 6.370614 2.172949 8.500085 5.984408 7.234373 3.433394 2.172740 9.795501 1.093239 7.724183 10.325355 9.675874 8.386041 5.468006 4.252682 6.833792 2.496523 6.212693 8.229583 4.336004 0.000000 2.720310 9.803809 8.158599 5.740454 5.022659 9.195633 10.440468 4.831105 5.773256 5.637308 8.539642 9.273671 4.718991 4.661522 6.225722 4.373289 7.673180 2.620028 3.717627 4.281669 5.736823 2.174955 2.776141 3.506101 8.501777 8.110392 3.440840 6.789122 1.093112 3.927137 3.422271 2.166105 6.433770 4.359948 5.173937 4.694031 2.845737 3.998475 9.579186 6.773507 0.000000 4.589071 14.136672 12.314562 2.485307 3.840818 13.718986 15.047267 3.989372 2.449475 9.975339 12.882639 13.873807 2.657284 2.708901 10.758705 8.568568 12.182597 5.858749 7.707614 8.219184 10.388415 3.457611 6.314843 6.934681 13.091434 12.738902 2.174022 11.428019 3.927089 1.093158 2.178397 3.452022 10.619968 8.248735 9.089425 9.382259 5.787292 6.907155 14.148664 11.352779 5.020196 0.000000 4.644878 12.053180 10.561631 6.064862 6.140112 10.395972 11.998505 2.426007 3.974406 7.993999 10.820359 10.749055 5.398826 2.694728 8.377766 6.806419 9.805782 5.006282 5.990044 6.795874 7.607920 3.452660 5.024947 5.972463 10.436781 9.798018 3.915608 8.392448 2.181976 3.439941 2.169182 1.093010 8.856817 6.384203 7.656913 6.516522 4.668570 6.312293 11.528569 8.079761 2.519515 4.339939 0.000000 0.2435443 0.0443112 0.0384230 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= 307 307 307 307 308 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 23005 NPrTT= 121983 LenC2= 15802 LenP2D= 48608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.24D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 309 309 309 309 309 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1640.03854958908 -1640.35101428627 -0.312464697190 -1640.76437204803 -0.413357761765 -1636.70798832580 4.056383722230 -1640.34529421749 -3.637305891686 -1640.88594898101 -0.540654763527 -1640.91269005665 -0.026741075633 -1640.91600727086 -0.003317214208 -1640.92181514832 -0.005807877465 -1640.92219685697 -0.000381708653 -1640.92225280925 -0.000055952274 -1640.92226086904 -0.000008059789 -1640.92231791158 -0.000057042545 -1640.92233779403 -0.000019882450 -1640.92229392767 0.000043866364 -1640.92234136572 -0.000047438057 -1640.92234483860 -0.000003472878 -1640.92234488634 -0.000000047733 -1640.92234489127 -0.000000004936 -1640.92234489169 -0.000000000423 -1640.92234489184 -0.000000000141 -1640.92234489186 -0.000000000023 -1640.92234489 22 1.636324899748e+03 -9.646505798004e+03 3.464498942625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 402653184 MDV= 402413499 LenX= 402413499 LenY= 402296094 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. 1.31062059e-01 3.97378300e-01 -3.43812175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 8 8 7 7 7 7 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 -0.021114154 0.000885927 -0.002182419 -0.098807236 0.004612924 0.006218961 0.056889732 0.077990839 0.001381967 0.099268017 0.007247283 0.017975166 -0.056285598 0.081259300 0.007393673 0.043138536 -0.088595257 -0.009192860 -0.097655337 0.017741039 0.005632365 -0.037433132 -0.087649122 -0.025042302 0.096188523 0.020517873 0.015285912 0.016473750 0.015437225 0.000689832 0.032767403 -0.064214743 -0.005820017 0.042539972 0.058218426 0.002997239 -0.023776253 -0.065930162 -0.018131728 -0.046758690 0.054319325 0.007994727 -0.000421461 0.010142277 0.001669125 -0.017722588 0.000744186 -0.002057487 0.003440843 -0.023143073 -0.001633815 0.007844446 0.005496659 -0.003027067 -0.005202342 -0.004525311 0.003680675 -0.005943376 0.003560578 -0.003858019 0.008179614 0.011332080 0.000373200 0.011171336 0.004398285 0.003120224 0.003538830 -0.003331543 0.004596704 0.004213422 0.003776445 -0.002540308 -0.016561409 0.006656679 0.000924048 0.016207089 0.006712094 0.000181734 -0.001265960 -0.023600564 -0.005581775 -0.010415506 -0.019217435 -0.001488546 -0.006896831 0.004013829 -0.000283095 0.015945817 0.005455870 0.003062178 -0.014073461 0.008131812 0.000499932 0.007051235 -0.016842579 -0.003458102 -0.004212119 -0.017514794 -0.001979240 -0.001244780 0.000614833 0.000613022 -0.002049566 -0.000541965 -0.000166269 0.000473859 0.000962367 0.000156758 0.001300802 -0.000242962 0.001738919 0.001143771 -0.000244833 0.000874833 0.008254985 -0.001149317 -0.000476578 -0.001360046 0.003539402 0.000090884 -0.000936866 0.000553418 0.000034030 -0.007862334 -0.001257634 -0.001210141 0.001967064 0.003680320 0.000943660 0.099268017 0.028549542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1640.98461423040 -1640.98467663886 -0.000062408462 -1640.98467360543 0.000003033435 -1640.98467683332 -0.000003227889 -1640.98467716427 -0.000000330955 -1640.98467732379 -0.000000159519 -1640.98467733471 -0.000000010919 -1640.98467733568 -0.000000000971 -1640.98467733610 -0.000000000413 -1640.98467733616 -0.000000000062 -1640.98467733619 -0.000000000036 -1640.98467734 11 1.633998357213e+03 -9.535739867710e+03 3.410644508575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 402653184 MDV= 402413499 LenX= 402413499 LenY= 402296094 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.86310 0.83437 0.05881 0.18068 0.18653 1.17436 0.81394 0.75616 0.61419 0.98493 0.91239 0.72311 0.16291 0.17409 0.18269 1.17433 0.81400 0.76314 0.36311 0.87276 0.85784 0.86317 -0.20420 -0.17798 0.22618 1.17431 0.81388 0.75713 0.40777 0.91223 0.82387 0.85448 -0.13428 -0.05171 0.15748 1.17441 0.81398 0.75793 0.58357 0.90525 0.97829 0.72286 0.10302 0.16218 0.20232 1.17431 0.81409 0.75026 0.53365 0.94722 0.87969 0.81318 0.15063 0.01068 0.20086 1.17436 0.81395 0.75675 0.60496 0.96092 0.87761 0.78094 0.17416 0.15411 0.17759 1.17435 0.81399 0.76524 0.36634 0.86794 0.84133 0.87785 -0.15426 -0.09360 0.10987 1.17440 0.81400 0.75771 0.58001 0.88944 0.93605 0.78177 0.09693 0.16524 0.18432 0.46167 0.18039 0.51336 0.20516 0.51145 0.22674 0.51301 0.20528 0.51081 0.21375 0.50830 0.21426 0.49558 0.16574 0.50465 0.19981 0.50936 0.20741 0.49639 0.16892 0.50412 0.19903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O O O N N N N 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 -0.244832 -0.176334 -0.255040 -0.185515 -0.161768 -0.206175 -0.198553 -0.198662 -0.190801 -0.475365 0.026371 0.017833 0.010422 0.021664 0.339799 0.442260 0.226379 0.336489 -0.358419 -0.396467 -0.308123 0.225406 -0.355556 -0.350909 -0.498764 0.447654 0.284841 -0.403816 -0.274575 -0.475353 0.430943 -0.379868 0.357941 0.281479 0.261810 0.281719 0.275441 0.277444 0.338681 0.295542 0.283229 0.334690 0.296856 0.00000 6.02148731e-02 2.54467308e-01 -9.26008091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1531 0.6468 -2.3537 2.4457 -296.6268 -220.4206 -179.4637 -4.9933 -5.5345 -9.8673 -64.4564 11.7498 52.7066 -4.9933 -5.5345 -9.8673 73.2631 41.8291 53.5963 8.4969 153.7320 -44.7531 -32.1653 -6.3438 1.9225 -49.6225 -34227.6905 -5138.6825 -618.8791 -67.6956 -305.1422 -205.5998 -270.7394 -176.1987 -172.8230 -7276.6713 -4589.1659 -830.0584 -309.6443 -14.6042 -74.1497 0 -1640.9846773 7.33E-9 4.108E-5 -47.9217747,8.7356752,39.1860995,-3.7124239,-4.1147775,-7.3360711 C01 [X(C18H11N5O9)] 0.0602149 0.2544673 -0.9260081 @ -0.000023574 -0.000026012 -0.000052519 0.000038426 0.000006191 -0.000007328 0.000130290 0.000197388 -0.000052738 0.000032999 -0.000017316 0.000017442 0.000009523 0.000053564 -0.000015337 0.000004933 -0.000021759 -0.000010030 0.000003911 -0.000003719 -0.000011471 -0.000000567 0.000000103 -0.000006140 0.000009502 -0.000000751 -0.000006884 0.000060423 -0.000032629 0.000025717 -0.000186943 -0.000205465 0.000035743 -0.000065385 -0.000019144 0.000035919 0.000011099 0.000003299 0.000023322 0.000043365 -0.000064206 0.000027719 0.000005897 0.000002934 -0.000020440 -0.000072834 0.000034707 -0.000029411 -0.000028218 0.000038155 -0.000003207 -0.000030831 -0.000023036 0.000027536 0.000049403 -0.000010599 0.000007232 -0.000005324 -0.000003422 0.000015323 -0.000020961 0.000002098 0.000006302 -0.000006118 0.000014295 -0.000002204 -0.000024851 -0.000002312 0.000004799 0.000035813 0.000015084 0.000006113 0.000052925 -0.000036715 0.000001630 0.000031151 0.000081649 -0.000010856 0.000011224 -0.000009491 -0.000007299 0.000004470 -0.000014548 -0.000004809 0.000025085 -0.000007364 0.000018429 -0.000051430 -0.000047522 -0.000024739 -0.000022920 0.000090686 0.000029392 -0.000014001 -0.000016421 -0.000018158 0.000007710 -0.000026046 0.000006901 0.000013464 0.000018816 0.000008909 0.000005183 0.000005693 -0.000004913 -0.000017893 -0.000004740 -0.000015961 -0.000001580 0.000001032 -0.000001781 -0.000004499 -0.000007675 -0.000003035 -0.000006729 0.000014453 -0.000003301 -0.000001825 0.000002138 0.000002371 -0.000001333 0.000006242 -0.000004526 0.000005935 0.000010141 0.000011662 -0.000004916 0.000002225 0.000004628 430.22069999999974 AuxInfo=1/0/N:19,20,28,32,23,24,21,29,25,30,16,26,31,18,15,17,27,22,10,12,14,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(5,6)(24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1/rA:43OO1O1O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s2s3;s6s7;s4s5;s8s9;s10;s10;s11s15;s1;s16;s16;s15;s1;s18s19;s18s20;s17;s12s25;s13s22;s21s26;s22;s27;s14s30;s29s31;s10;s19;s20;s21;s23;s24;s25;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000294848 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H11N5O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.22069999999974 0 1 AuxInfo=1/0/N:19,20,28,32,23,24,21,29,25,30,16,26,31,18,15,17,27,22,10,12,14,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(5,6)(24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1/rA:43OO1O1O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s2s3;s6s7;s4s5;s8s9;s10;s10;s11s15;s1;s16;s16;s15;s1;s18s19;s18s20;s17;s12s25;s13s22;s21s26;s22;s27;s14s30;s29s31;s10;s19;s20;s21;s23;s24;s25;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5419.inp" -scrdir="/scratch/" chk=000294848-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 000294848 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 16 16 16 16 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000050 0.087062 0.026363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.360589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2850.1123920726 342 812 342 113 113 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.22069999999974 AuxInfo=1/0/N:19,20,28,32,23,24,21,29,25,30,16,26,31,18,15,17,27,22,10,12,14,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(5,6)(24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1/rA:43OO1O1O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s2s3;s6s7;s4s5;s8s9;s10;s10;s11s15;s1;s16;s16;s15;s1;s18s19;s18s20;s17;s12s25;s13s22;s21s26;s22;s27;s14s30;s29s31;s10;s19;s20;s21;s23;s24;s25;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.780812 0.000000 7.819733 2.275204 0.000000 4.061667 13.482203 11.562102 0.000000 2.698274 12.006859 9.932227 2.284506 0.000000 10.642470 6.265740 7.174111 14.022950 13.288637 0.000000 11.481996 4.788707 6.307906 15.046024 14.073599 2.286572 0.000000 6.394952 14.414251 12.928424 6.323214 7.097307 12.405043 14.153508 0.000000 6.382114 15.397433 13.735951 4.897176 6.189992 14.026508 15.635372 2.284766 0.000000 5.656149 4.221348 2.604020 9.509789 8.071659 6.405193 6.419877 10.353833 11.238318 0.000000 8.520891 1.284879 1.315626 12.272205 10.787838 6.061199 5.027195 13.187661 14.147545 2.942421 0.000000 10.455425 5.016397 6.104375 13.978396 13.079786 1.293928 1.291294 12.880515 14.390352 5.706718 4.921190 0.000000 2.875706 12.484090 10.512168 1.292475 1.285671 13.176448 14.145267 6.087789 5.049540 8.449850 11.252070 13.086749 0.000000 5.684985 14.341963 12.733355 5.091672 6.018242 12.835564 14.460498 1.291625 1.289648 10.199969 13.095072 13.209413 4.949531 0.000000 6.677205 3.705772 2.873445 10.470019 9.199645 5.051361 5.071994 10.729473 11.812645 1.379006 2.554490 4.327822 9.454151 10.714777 0.000000 4.239488 5.618152 3.844277 8.121818 6.704483 7.212814 7.561106 9.130636 9.895686 1.422159 4.342660 6.705293 7.046054 8.893490 2.529279 0.000000 8.035628 2.376954 2.392773 11.802081 10.485807 4.791323 4.181544 12.154157 13.256794 2.462117 1.466368 3.772359 10.798373 12.158481 1.450702 3.821226 0.000000 1.428203 8.388240 6.471731 5.406463 4.023838 9.373490 10.110016 7.081324 7.428925 4.235447 7.121794 9.114811 4.272842 6.574957 5.255179 2.815648 6.611907 0.000000 3.751906 6.494690 4.969581 7.354465 6.285319 7.126522 7.796596 8.215927 8.958218 2.499523 5.271074 6.815788 6.392523 7.972210 3.150430 1.421767 4.516834 2.433497 0.000000 3.706586 6.375558 4.312784 7.681683 5.970279 8.468371 8.753375 9.087697 9.695306 2.430585 5.111044 7.939083 6.508729 8.749992 3.703460 1.421435 4.863128 2.427401 2.453995 0.000000 6.712381 4.831125 4.299396 10.392270 9.351874 4.164030 4.805784 9.908190 11.178170 2.468673 3.826160 3.775845 9.420920 10.029352 1.436276 3.058766 2.455412 5.355682 3.160157 4.320555 0.000000 1.387652 10.767218 8.909283 3.627914 2.937134 10.907360 11.991918 5.025995 5.034767 6.573405 9.498336 10.881034 2.550261 4.298375 7.432801 5.159427 8.850846 2.453888 4.462988 4.782078 7.217019 0.000000 2.478770 7.850649 6.188913 5.979615 5.016733 8.289569 9.128602 7.133164 7.673487 3.774387 6.615404 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4.346172 4.781132 11.193433 10.971507 0.000000 7.993344 5.007258 5.085480 11.559491 10.643785 2.771901 3.658934 10.604794 12.027000 3.740013 4.286898 2.501004 10.635550 10.851393 2.472955 4.448124 2.822389 6.673958 4.446011 5.704971 1.392711 8.390605 5.671449 6.709669 2.456222 1.421140 9.724000 0.000000 2.469107 10.697817 8.990600 4.779649 4.321311 10.140883 11.414452 4.172367 4.803329 6.500474 9.429839 10.242179 3.831396 3.779997 7.158898 5.164791 8.608382 2.926966 4.412583 4.977849 6.705363 1.420657 3.230147 3.976671 9.465019 9.083510 2.450544 7.759377 0.000000 3.712299 13.153419 11.350808 2.777833 3.564559 12.707328 14.024281 3.640895 2.769275 8.971540 11.893174 12.849824 2.463069 2.488083 9.733274 7.570964 11.165938 4.904131 6.725230 7.247368 9.346321 2.466487 5.348989 5.997841 12.065981 11.707443 1.405767 10.391735 2.834039 0.000000 4.204211 13.062782 11.378952 4.164047 4.746094 12.036121 13.509235 2.372710 2.375945 8.884556 11.804560 12.290247 3.756756 1.480858 9.494625 7.540734 10.943208 5.123020 6.661048 7.341909 8.929867 2.817522 5.391640 6.220695 11.729380 11.235145 2.419157 9.864705 2.427969 1.405386 0.000000 3.739662 11.903142 10.284905 5.003335 5.065669 10.758882 12.229817 2.771254 3.651878 7.749702 10.648408 11.008057 4.306964 2.497958 8.285048 6.461817 9.733246 4.321388 5.629730 6.343151 7.664936 2.453552 4.490216 5.366544 10.480752 9.959289 2.823080 8.580553 1.401776 2.460955 1.413482 0.000000 6.155571 3.710730 1.733476 9.983960 8.396154 7.014599 6.710489 11.215461 12.008814 1.041348 2.457945 6.171165 8.908642 11.004908 2.021437 2.124584 2.543392 4.779945 3.347404 2.670548 3.345504 7.200529 4.518702 4.042017 3.948492 4.719712 8.503260 4.490360 7.257613 9.641318 9.648720 8.556769 0.000000 4.633291 6.288080 5.100951 7.947961 7.105793 6.375059 7.119904 8.537030 9.365527 2.762877 5.153445 6.118560 7.095357 8.370730 2.965266 2.189703 4.234977 3.420538 1.093540 3.448669 2.731977 5.200902 2.163264 3.926154 5.026640 4.849756 6.414988 3.836028 5.040735 7.289702 7.148474 6.119507 3.673728 0.000000 4.582133 6.063160 3.902516 8.505446 6.635469 8.781983 8.846369 9.960739 10.580856 2.637133 4.852138 8.142763 7.303287 9.638163 3.915317 2.180930 4.848910 3.421805 3.445501 1.095054 4.748581 5.684505 3.923332 2.170995 6.178598 6.687380 6.946270 6.079425 5.887371 8.131679 8.237867 7.234967 2.501825 4.354710 0.000000 5.886464 5.813970 4.984755 9.522855 8.561961 4.810203 5.766985 8.819229 10.106430 2.711508 4.723161 4.648150 8.552301 8.947479 2.182822 2.760694 3.448195 4.596207 2.569889 3.954006 1.091707 6.265834 3.657618 4.740690 3.923876 3.419687 7.622648 2.149082 5.667291 8.331732 7.865312 6.587287 3.719804 2.257755 4.559542 0.000000 2.730678 8.602211 7.080588 5.554642 5.021327 8.499711 9.513471 6.580924 7.058492 4.667580 7.406578 8.432391 4.766110 6.183015 5.254183 3.446571 6.614616 2.182166 2.174445 3.922052 4.954710 2.976918 1.094552 3.448861 7.477470 7.222104 4.024069 6.047473 3.057371 4.870620 4.894232 4.115722 5.460528 2.490268 5.017005 4.124513 0.000000 2.609240 8.457972 6.288637 6.279289 4.277820 10.458857 10.895868 8.350945 8.595211 4.614570 7.219862 10.029116 5.025557 7.810034 5.867903 3.456035 7.047579 2.167098 3.927454 2.186262 6.323808 3.739503 3.441404 1.093198 8.322430 8.594236 4.797190 7.699125 4.315383 6.037753 6.374003 5.646878 4.769538 5.018285 2.521831 5.747448 4.339786 0.000000 10.142601 2.363713 3.937233 13.841959 12.617670 3.986739 2.452851 13.829560 15.076973 4.633641 2.629568 2.704258 12.878125 13.945984 3.485171 5.966951 2.174184 8.724196 6.516131 7.029786 3.926113 10.886248 7.921539 8.350843 1.093040 2.172027 12.230066 3.449785 10.540374 13.128729 12.813744 11.569487 4.645941 6.036899 6.963831 5.016789 8.504428 9.211527 0.000000 8.277679 6.064942 6.164102 11.691080 10.940464 2.424544 3.977998 10.186546 11.737296 4.637798 5.378435 2.696206 10.812339 10.542644 3.469492 5.133454 3.914926 7.045281 4.915108 6.370614 2.172950 8.500085 5.984407 7.234373 3.433395 2.172741 9.795500 1.093239 7.724183 10.325354 9.675874 8.386041 5.468007 4.252683 6.833792 2.496523 6.212693 8.229583 4.336005 0.000000 2.720310 9.803809 8.158599 5.740453 5.022659 9.195632 10.440467 4.831106 5.773256 5.637308 8.539642 9.273671 4.718991 4.661523 6.225722 4.373289 7.673179 2.620028 3.717627 4.281668 5.736823 2.174955 2.776141 3.506101 8.501776 8.110392 3.440840 6.789121 1.093112 3.927137 3.422271 2.166104 6.433771 4.359948 5.173937 4.694030 2.845737 3.998476 9.579186 6.773506 0.000000 4.589071 14.136672 12.314563 2.485307 3.840818 13.718987 15.047267 3.989373 2.449475 9.975340 12.882639 13.873808 2.657284 2.708902 10.758705 8.568568 12.182597 5.858749 7.707615 8.219184 10.388416 3.457611 6.314844 6.934682 13.091434 12.738902 2.174022 11.428019 3.927089 1.093159 2.178397 3.452022 10.619968 8.248735 9.089425 9.382259 5.787293 6.907155 14.148664 11.352779 5.020196 0.000000 4.644878 12.053180 10.561632 6.064861 6.140112 10.395972 11.998505 2.426008 3.974406 7.993999 10.820360 10.749055 5.398826 2.694729 8.377767 6.806420 9.805781 5.006282 5.990045 6.795874 7.607921 3.452660 5.024948 5.972464 10.436780 9.798019 3.915608 8.392448 2.181976 3.439941 2.169182 1.093010 8.856817 6.384203 7.656913 6.516522 4.668571 6.312293 11.528569 8.079761 2.519515 4.339939 0.000000 C18H11N5O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.22069999999974 AuxInfo=1/0/N:19,20,28,32,23,24,21,29,25,30,16,26,31,18,15,17,27,22,10,12,14,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(5,6)(24,25)(26,27)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1,30.1,31.1/rA:43OO1O1O1O1O1O1O1O1NNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s2s3;s6s7;s4s5;s8s9;s10;s10;s11s15;s1;s16;s16;s15;s1;s18s19;s18s20;s17;s12s25;s13s22;s21s26;s22;s27;s14s30;s29s31;s10;s19;s20;s21;s23;s24;s25;s28;s29;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2435444 0.0443112 0.0384230 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= 23005 NPrTT= 121983 LenC2= 15802 LenP2D= 48608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.24D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 307 308 308 308 308 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1640.00803588434 -1640.22977076727 -0.221734882931 -1629.67686333175 10.552907435521 -1638.21167484167 -8.534811509919 -1629.87105762615 8.340617215518 -1638.51151232218 -8.640454696032 -1639.06999925783 -0.558486935647 -1638.91422869672 0.155770561103 -1640.91740548453 -2.003176787801 -1640.67484607651 0.242559408015 -1640.94859165106 -0.273745574549 -1640.97949271541 -0.030901064352 -1640.98052048354 -0.001027768130 -1640.98394448902 -0.003424005477 -1640.98449610040 -0.000551611380 -1640.98457233893 -0.000076238531 -1640.98463197110 -0.000059632169 -1640.98464832693 -0.000016355836 -1640.98466336685 -0.000015039912 -1640.98466837014 -0.000005003294 -1640.98467968146 -0.000011311316 -1640.98468382999 -0.000004148531 -1640.98466567268 0.000018157312 -1640.98468519809 -0.000019525410 -1640.98469243983 -0.000007241747 -1640.98469257385 -0.000000134018 -1640.98469258548 -0.000000011627 -1640.98469258868 -0.000000003201 -1640.98469258873 -0.000000000054 -1640.98469258890 -0.000000000173 -1640.98469258885 0.000000000058 -1640.98469259 31 1.633998233496e+03 -9.535739721347e+03 3.410644403189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374188 IEndB= 374188 NGot= 402653184 MDV= 402412943 LenX= 402412943 LenY= 402295538 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652408 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= 560000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 2.28D+03 2.45D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 2.79D+03 1.29D+01. 129 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 4.51D+00 1.43D-01. 129 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 4.24D-03 6.08D-03. 125 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 1.39D-06 9.15D-05. 45 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 2.02D-10 1.54D-06. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 5.04D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 689 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 349.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 565.904 2.938 343.258 -7.649 10.897 138.361 1131.541 -1.632 874.022 -48.451 52.078 291.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8515.600S 2018-04-17T05:28:40.000+02:00 -18.86785 -18.83129 -18.83039 -18.82566 -18.82362 -18.82360 -18.82345 -18.81559 -18.81548 -14.24252 -14.23755 -14.23552 -14.22779 -14.08858 -10.05140 -10.03434 -10.02297 -10.01803 -10.01660 -10.01000 -10.00936 -10.00256 -9.98296 -9.98133 -9.97810 -9.97666 -9.97559 -9.96978 -9.96918 -9.96813 -9.96533 -9.96439 -1.13824 -1.13542 -1.13364 -1.12502 -1.05403 -0.98351 -0.97953 -0.97872 -0.96996 -0.93807 -0.86727 -0.85855 -0.83392 -0.79732 -0.79255 -0.77117 -0.76480 -0.74091 -0.73706 -0.69034 -0.68999 -0.68660 -0.66611 -0.63390 -0.62166 -0.61113 -0.59627 -0.57600 -0.56475 -0.55338 -0.54747 -0.53096 -0.51924 -0.51501 -0.51394 -0.50083 -0.49901 -0.49646 -0.49435 -0.49164 -0.48613 -0.48551 -0.47801 -0.46482 -0.46247 -0.45942 -0.45664 -0.45463 -0.44842 -0.44350 -0.43786 -0.43468 -0.42661 -0.42061 -0.41620 -0.40955 -0.40154 -0.39021 -0.38039 -0.37729 -0.36780 -0.35265 -0.34033 -0.30640 -0.30147 -0.29772 -0.29513 -0.29034 -0.28991 -0.28878 -0.28686 -0.28223 -0.28109 -0.27585 -0.27379 -0.27135 -0.26970 -0.26166 -0.25741 -0.25435 -0.23567 -0.16884 -0.16306 -0.15954 -0.15449 -0.10362 -0.09892 -0.09207 -0.08445 -0.07402 -0.05896 -0.00516 0.01417 0.02312 0.03005 0.04139 0.04214 0.05130 0.05214 0.05557 0.06589 0.07988 0.08625 0.09288 0.10114 0.10305 0.10674 0.11260 0.11597 0.11849 0.12308 0.12574 0.12861 0.13038 0.13160 0.13749 0.14082 0.16058 0.16584 0.17151 0.17818 0.18239 0.18693 0.19181 0.19913 0.20538 0.20762 0.21451 0.22176 0.22676 0.23456 0.24077 0.24899 0.25442 0.25691 0.25820 0.26383 0.26907 0.27483 0.27836 0.28177 0.28506 0.28897 0.29419 0.30174 0.30817 0.31101 0.31475 0.31579 0.32008 0.32261 0.32584 0.33106 0.33616 0.33731 0.33856 0.34067 0.34630 0.34756 0.35220 0.35339 0.35988 0.36379 0.36788 0.37357 0.37726 0.38940 0.40210 0.40762 0.41184 0.41644 0.42237 0.43094 0.43938 0.45424 0.45735 0.45849 0.46541 0.47859 0.47942 0.49113 0.49888 0.50928 0.50962 0.51363 0.52167 0.52379 0.52775 0.53366 0.53609 0.54397 0.54578 0.55264 0.56059 0.56597 0.56772 0.57534 0.58571 0.58900 0.59655 0.59754 0.60433 0.60776 0.61761 0.62589 0.64505 0.65070 0.65406 0.65656 0.66070 0.66250 0.66888 0.67376 0.68166 0.70085 0.70597 0.71665 0.71983 0.72650 0.73946 0.74725 0.77781 0.78474 0.78999 0.80350 0.81744 0.82143 0.83455 0.85783 0.86049 0.86711 0.87764 0.87884 0.88811 0.90076 0.90394 0.91275 0.92516 0.93427 0.93709 0.95296 0.96501 0.97177 0.98764 1.00400 1.00858 1.02961 1.04460 1.04913 1.06316 1.08118 1.10682 1.14838 1.17149 1.17440 1.18043 1.20177 1.21929 1.25332 1.28427 1.30558 1.32509 1.33683 1.36347 1.37201 1.39746 1.40939 1.43243 1.48456 1.52356 1.53613 1.54660 1.55600 1.69034 1.70662 1.73649 1.75332 1.78079 22.18503 22.21425 22.26832 22.46285 22.48398 22.50422 22.51842 22.52369 22.52657 22.56567 22.59204 22.59868 22.62994 22.64894 22.66332 22.70869 22.71462 22.71878 31.29923 31.30958 31.32872 31.33597 31.49407 41.42403 41.42491 41.42864 41.43377 41.50954 41.51909 41.52685 41.53793 41.54880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O O O N N N N 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 -0.244804 -0.176340 -0.255039 -0.185518 -0.161770 -0.206168 -0.198551 -0.198658 -0.190795 -0.475357 0.026336 0.017833 0.010451 0.021685 0.339772 0.442263 0.226530 0.336502 -0.358409 -0.396483 -0.308119 0.225205 -0.355503 -0.351002 -0.498920 0.447595 0.284774 -0.403775 -0.274392 -0.475181 0.430858 -0.379924 0.357949 0.281490 0.261821 0.281723 0.275444 0.277485 0.338728 0.295548 0.283184 0.334659 0.296872 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 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.244804 -0.176340 -0.255039 -0.185518 -0.161770 -0.206168 -0.198551 -0.198658 -0.190795 -0.117408 0.026336 0.017833 0.010451 0.021685 0.339772 0.442263 0.226530 0.336502 -0.076919 -0.134662 -0.026395 0.225205 -0.080058 -0.073517 -0.160192 0.447595 0.284774 -0.108228 0.008792 -0.140522 0.430858 -0.083052 0.00000 -5.22320978e-02 -1.80108013e-01 -9.43637158e-01 5.65904389e+02 2.93830349e+00 3.43258368e+02 -7.64911610e+00 1.08973087e+01 1.38360733e+02 -1.6393 -0.0010 -0.0006 0.0004 0.5527 4.4093 11.2241 16.2495 17.3400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1582 16.2280 17.3223 37.3048 42.7145 50.9773 54.2715 57.7877 61.6390 78.5885 101.3334 116.8160 129.4859 145.2196 154.1498 158.7447 167.3256 188.2686 232.5015 257.7690 288.5001 298.2785 306.1996 319.2961 325.4790 348.0414 372.9765 392.1583 402.5091 413.7956 423.7391 438.3827 447.8162 488.5157 496.7945 503.7311 514.8058 515.7824 539.3134 586.6140 612.1871 617.8201 636.7174 645.3976 650.7044 657.0559 668.0172 678.9778 703.2808 706.2216 710.8112 722.1643 736.4680 749.9742 753.7449 758.4576 795.5691 817.6407 823.3944 830.1710 843.0187 845.4212 849.6472 868.0806 888.0430 898.7517 953.8111 955.8055 966.5254 968.3369 991.3373 1000.7530 1002.7580 1050.3284 1054.2519 1104.5672 1112.4069 1116.9191 1144.1854 1144.8878 1153.4388 1162.0975 1189.0318 1202.0170 1204.6771 1215.5128 1231.5191 1238.8876 1248.5539 1254.9168 1298.3852 1311.8597 1346.4458 1360.5196 1362.6733 1368.7084 1376.1390 1387.8185 1401.7928 1422.4130 1427.5106 1446.5610 1463.9603 1488.5322 1493.7279 1530.6676 1582.0004 1589.1245 1597.7478 1604.1182 1613.7416 1626.9451 3150.6929 3151.5914 3168.7578 3169.8749 3174.4807 3182.0183 3187.0574 3187.4313 3189.2381 3190.8806 3200.6475 12.0178 9.0259 10.1188 9.3860 11.0859 5.7691 10.6757 12.4638 9.7245 10.0482 7.6449 12.9524 8.0174 7.7963 6.3234 11.8265 5.9869 8.1099 8.4935 8.4229 7.5537 9.0064 8.5420 9.1758 8.5953 9.5622 11.8245 7.0571 5.8473 3.1624 4.5345 4.7093 4.9749 5.7389 6.5237 4.5175 4.7025 4.1367 5.2950 5.9734 6.7397 7.1972 6.8428 7.1278 7.8218 7.5976 9.1582 7.2400 5.2449 6.6884 6.4422 4.9158 5.7790 6.1859 12.0832 8.7024 4.3393 1.4029 1.6871 2.5213 1.5020 3.1153 1.5106 1.9578 7.5876 5.4037 1.4721 1.3276 1.4109 1.3574 1.3384 1.4384 2.3858 2.2152 2.2486 3.6970 4.0077 1.3861 1.3973 1.4493 2.2097 6.5019 1.4058 8.1049 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4.1751 3.7437 4.4356 11.3247 11.0697 5.2314 10.0023 9.6519 10.4945 6.3789 6.3720 6.4501 6.4709 6.4767 6.5416 6.5347 6.5431 6.5688 6.5805 6.5114 0.0882 3.0223 2.0086 1.7459 0.1578 0.1972 0.3820 0.2398 0.4454 0.8984 3.9136 0.5620 1.9267 1.9649 0.4417 8.5065 1.5980 1.1476 1.7966 4.4703 2.2281 2.7296 1.5688 0.7168 0.4576 0.9892 0.1438 1.6762 0.4515 0.6074 1.7875 0.2039 5.2529 4.3408 25.6447 10.9529 12.3540 10.0687 1.8458 4.1021 3.0713 9.6492 7.9646 7.1089 17.0353 13.6656 15.3310 23.4904 7.0858 5.4887 11.1467 8.8445 7.5252 10.7996 6.8202 27.6395 25.0388 14.2839 54.1514 0.1034 4.1650 28.1051 75.2910 58.3536 49.2887 13.7408 25.4816 2.4082 26.1984 1.8800 1.3589 9.0187 25.4526 16.8669 51.9483 42.4763 6.1556 29.8837 16.8319 7.5258 290.3902 325.7284 160.0000 553.2282 447.7547 365.7798 109.5696 336.8593 102.4828 51.4912 16.9656 66.8777 223.8601 108.2176 39.8937 18.0812 73.0538 44.6456 39.5776 4.0327 20.3536 1.4906 338.5994 6.6919 445.4633 119.4824 15.8464 86.5606 160.6872 233.8961 149.9615 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