Gaussian 09 GINC-KIMIK2026 CBGUSER 000270894 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18999999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12154.inp" -scrdir="/scratch/" chk=000270894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270894 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 9 21 8 10 22 5 9 27 6 10 28 10 9 11 13 12 14 15 23 16 24 17 25 18 26 19 29 20 30 19 31 20 32 33 34 1.4413 1.423 1.0304 1.4413 1.423 1.0304 1.4003 1.4682 1.0374 1.4003 1.4682 1.0374 1.3213 1.3213 1.4087 1.4056 1.4087 1.4056 1.3962 1.0869 1.3962 1.0869 1.3956 1.0891 1.3956 1.0891 1.3981 1.0898 1.3981 1.0898 1.3992 1.0901 1.3992 1.0901 1.0875 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 5 5 9 6 6 10 3 4 1 1 11 2 2 12 1 1 3 2 2 4 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 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 9 21 21 10 22 22 9 27 27 10 28 28 10 9 11 13 13 12 14 14 3 6 6 4 5 5 15 23 23 16 24 24 17 25 25 18 26 26 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 121.8522 113.9419 112.5458 121.8515 113.9418 112.5465 114.4647 108.1716 114.8433 114.4647 108.1714 114.8432 117.4694 117.4696 117.9013 121.2994 120.5412 117.902 121.2985 120.5414 114.0494 124.0526 121.897 114.0496 124.0524 121.897 119.272 120.9823 119.7456 119.2718 120.9826 119.7455 119.2001 120.6224 120.1752 119.2 120.6221 120.1756 120.5241 119.534 119.9413 120.524 119.534 119.9414 120.6732 119.4689 119.8579 120.6732 119.4689 119.8579 119.7877 120.1284 120.0836 119.7878 120.1284 120.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 21 7 7 21 21 10 10 22 22 8 8 22 22 9 27 5 5 27 27 10 28 6 6 28 28 3 3 4 4 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 5 5 9 9 9 9 6 6 10 10 10 10 10 10 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 13 11 13 3 6 3 6 12 14 12 14 4 5 4 5 10 10 1 6 1 6 9 9 2 5 2 5 2 4 1 3 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 142.0808 -43.7255 1.7491 175.9428 172.3615 -7.2785 -46.8138 133.5461 142.0747 -43.7312 1.7428 175.937 172.3707 -7.2678 -46.8048 133.5568 -27.2749 -156.706 -151.5698 28.079 -25.5394 154.1094 -27.2738 -156.7044 -151.5694 28.0778 -25.5395 154.1077 -179.8419 0.5471 -179.8412 0.5459 173.7759 -6.3324 -0.4638 179.428 -173.862 6.6914 0.1795 -179.2671 173.7765 -6.332 -0.4635 179.4279 -173.8629 6.6909 0.1791 -179.2671 0.3994 -179.8816 -179.4937 0.2253 0.3996 -179.8821 -179.4932 0.2251 0.1731 -179.8317 179.6222 -0.3826 0.1731 -179.831 179.6219 -0.3823 -0.0532 179.7459 -179.7711 0.028 -0.0538 179.7453 -179.771 0.0282 -0.2377 179.9631 179.7671 -0.0322 -0.2373 179.9635 179.7669 -0.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9070 LenP2D= 29161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.66D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00761 0.00991 0.01146 0.01268 0.01344 0.01387 0.01396 0.01600 0.01666 0.01740 0.01802 0.01999 0.02009 0.02048 0.02055 0.02069 0.02080 0.02106 0.02106 0.02107 0.02114 0.02117 0.02126 0.02127 0.02128 0.02129 0.02146 0.02267 0.02873 0.03188 0.14005 0.14032 0.15756 0.15933 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16025 0.16055 0.19647 0.21750 0.21982 0.21999 0.22000 0.22002 0.22029 0.22829 0.23182 0.23481 0.24118 0.24997 0.25000 0.25913 0.31570 0.33592 0.33618 0.34806 0.34807 0.34836 0.34857 0.34897 0.34916 0.35103 0.35141 0.35176 0.35602 0.38982 0.39408 0.41052 0.41193 0.41250 0.41674 0.41681 0.41957 0.42008 0.42512 0.42695 0.42713 0.43084 0.44628 0.44806 0.45304 0.45538 0.45896 0.45958 0.46303 0.47603 0.51824 0.57069 0.64397 RFO step: Lambda=-9.98478191D-07. 1 2 3 0.00195319 0.00000650 0.00000000 0.00000343 0.00000190 0.00000190 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 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 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 2.68473 2.63347 1.92986 2.68473 2.63347 1.92986 2.76233 2.65607 1.92673 2.76233 2.65608 1.92673 2.51842 2.51842 2.68894 2.68416 2.68894 2.68416 2.66190 2.07548 2.66190 2.07548 2.66778 2.06294 2.66778 2.06294 2.67417 2.07063 2.67417 2.07063 2.67084 2.07132 2.67084 2.07132 2.06921 2.06921 2.25512 2.01164 2.01601 2.25512 2.01164 2.01601 2.05663 1.94384 2.11183 2.05663 1.94384 2.11183 1.90410 1.90410 2.04623 2.14934 2.08762 2.04623 2.14933 2.08762 2.03468 2.15298 2.09537 2.03469 2.15298 2.09537 2.09979 2.09308 2.09029 2.09979 2.09308 2.09029 2.08194 2.07797 2.12320 2.08195 2.07797 2.12320 2.10066 2.08434 2.09818 2.10066 2.08434 2.09818 2.11784 2.07462 2.09067 2.11784 2.07462 2.09067 2.07841 2.10060 2.10417 2.07841 2.10060 2.10417 3.03652 -0.10768 -0.13762 3.00137 -2.88940 0.27126 0.28480 -2.83772 3.03651 -0.10768 -0.13762 3.00138 -2.88942 0.27125 0.28478 -2.83774 -0.74200 2.98751 -2.46518 0.65800 0.02973 -3.13027 -0.74200 2.98752 -2.46518 0.65801 0.02971 -3.13028 -3.06638 0.09492 -3.06637 0.09492 -3.13866 -0.00478 0.00543 3.13932 3.12938 -0.02458 -0.01487 3.11435 -3.13866 -0.00478 0.00544 3.13931 3.12938 -0.02458 -0.01487 3.11435 0.00529 -3.14089 -3.12861 0.00840 0.00529 -3.14090 -3.12860 0.00840 0.01397 -3.13834 -3.11493 0.01596 0.01397 -3.13834 -3.11493 0.01595 -0.00636 3.13991 3.13985 0.00294 -0.00636 3.13991 3.13985 0.00295 -0.00334 3.13356 -3.13413 0.00277 -0.00334 3.13356 -3.13413 0.00277 -0.00010 -0.00012 -0.00003 -0.00010 -0.00012 -0.00003 -0.00025 0.00000 -0.00010 -0.00025 0.00000 -0.00010 -0.00023 -0.00023 0.00005 0.00003 0.00005 0.00003 0.00008 0.00005 0.00008 0.00005 0.00007 0.00002 0.00007 0.00002 0.00009 0.00003 0.00009 0.00003 0.00010 0.00002 0.00010 0.00002 0.00004 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00005 0.00005 -0.00007 0.00005 0.00005 -0.00007 -0.00005 -0.00005 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00007 0.00006 0.00001 -0.00002 -0.00002 -0.00003 0.00007 0.00006 0.00004 0.00005 0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00011 -0.00003 -0.00009 -0.00011 -0.00003 -0.00039 -0.00003 -0.00018 -0.00039 -0.00003 -0.00018 -0.00021 -0.00021 0.00001 -0.00002 0.00001 -0.00002 0.00011 0.00006 0.00011 0.00006 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 0.00006 0.00004 0.00009 0.00003 0.00009 0.00003 0.00006 0.00006 0.00014 -0.00008 -0.00001 0.00014 -0.00008 -0.00001 0.00055 0.00069 0.00001 0.00056 0.00069 0.00001 0.00007 0.00007 -0.00012 0.00008 0.00003 -0.00012 0.00008 0.00003 -0.00020 0.00017 0.00003 -0.00020 0.00017 0.00003 -0.00002 -0.00007 0.00010 -0.00002 -0.00008 0.00010 0.00003 0.00014 -0.00018 0.00003 0.00014 -0.00018 -0.00002 0.00011 -0.00009 -0.00002 0.00011 -0.00009 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 -0.00009 -0.00055 0.00181 0.00134 -0.00006 -0.00031 -0.00196 -0.00221 -0.00009 -0.00056 0.00180 0.00134 -0.00006 -0.00030 -0.00196 -0.00220 0.00150 -0.00042 -0.00004 0.00020 0.00233 0.00257 0.00150 -0.00042 -0.00004 0.00020 0.00233 0.00257 -0.00124 -0.00149 -0.00123 -0.00149 -0.00009 0.00001 0.00036 0.00045 0.00028 -0.00007 -0.00019 -0.00055 -0.00009 0.00001 0.00036 0.00045 0.00028 -0.00007 -0.00020 -0.00055 -0.00030 0.00002 -0.00040 -0.00008 -0.00030 0.00002 -0.00040 -0.00008 -0.00002 0.00009 0.00034 0.00045 -0.00002 0.00009 0.00034 0.00045 0.00009 0.00004 -0.00024 -0.00028 0.00009 0.00004 -0.00024 -0.00028 0.00007 0.00012 -0.00004 0.00001 0.00007 0.00012 -0.00004 0.00001 -0.00015 -0.00014 -0.00006 -0.00015 -0.00014 -0.00006 -0.00088 -0.00016 -0.00023 -0.00088 -0.00016 -0.00023 -0.00014 -0.00014 0.00010 0.00002 0.00010 0.00002 0.00006 0.00007 0.00006 0.00007 0.00011 0.00003 0.00011 0.00002 0.00012 0.00003 0.00012 0.00003 0.00010 0.00002 0.00010 0.00002 0.00005 0.00005 -0.00027 0.00018 0.00008 -0.00026 0.00018 0.00008 0.00078 0.00135 0.00071 0.00078 0.00135 0.00071 -0.00024 -0.00024 0.00031 -0.00031 0.00000 0.00030 -0.00031 0.00000 -0.00007 0.00000 0.00006 -0.00008 0.00000 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 0.00010 -0.00008 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00094 0.00128 0.00100 0.00134 -0.00045 0.00061 -0.00052 0.00054 0.00093 0.00127 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-0.00017 0.00019 -0.00023 0.00004 0.00019 -0.00022 0.00004 -0.00027 0.00017 0.00009 -0.00027 0.00017 0.00009 -0.00001 -0.00015 0.00016 -0.00001 -0.00015 0.00016 0.00006 0.00020 -0.00026 0.00006 0.00020 -0.00026 -0.00004 0.00021 -0.00016 -0.00005 0.00021 -0.00016 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00008 0.00004 -0.00010 0.00007 0.00004 -0.00010 0.00007 0.00085 0.00073 0.00281 0.00268 -0.00051 0.00030 -0.00248 -0.00167 0.00083 0.00071 0.00280 0.00268 -0.00049 0.00031 -0.00246 -0.00166 0.00139 -0.00512 -0.00139 -0.00217 0.00625 0.00547 0.00139 -0.00512 -0.00140 -0.00217 0.00625 0.00548 -0.00002 0.00081 -0.00003 0.00081 0.00024 0.00056 0.00036 0.00068 -0.00026 -0.00063 -0.00039 -0.00076 0.00024 0.00056 0.00036 0.00068 -0.00026 -0.00063 -0.00039 -0.00076 0.00001 0.00005 -0.00031 -0.00027 0.00001 0.00005 -0.00031 -0.00027 0.00005 0.00021 0.00043 0.00058 0.00006 0.00021 0.00043 0.00058 -0.00034 -0.00031 -0.00038 -0.00035 -0.00034 -0.00031 -0.00038 -0.00035 0.00031 0.00028 0.00016 0.00013 0.00031 0.00028 0.00016 0.00013 2.68449 2.63321 1.92977 2.68449 2.63322 1.92977 2.76105 2.65589 1.92631 2.76105 2.65589 1.92631 2.51807 2.51807 2.68905 2.68415 2.68905 2.68415 2.66207 2.07562 2.66207 2.07562 2.66791 2.06297 2.66791 2.06297 2.67435 2.07070 2.67435 2.07070 2.67103 2.07137 2.67103 2.07137 2.06932 2.06932 2.25499 2.01175 2.01608 2.25499 2.01175 2.01609 2.05796 1.94588 2.11255 2.05796 1.94587 2.11255 1.90394 1.90393 2.04642 2.14911 2.08766 2.04642 2.14911 2.08766 2.03441 2.15314 2.09546 2.03441 2.15315 2.09546 2.09978 2.09293 2.09045 2.09978 2.09293 2.09045 2.08200 2.07817 2.12295 2.08200 2.07816 2.12295 2.10061 2.08454 2.09802 2.10062 2.08454 2.09802 2.11777 2.07462 2.09075 2.11776 2.07462 2.09075 2.07844 2.10050 2.10423 2.07844 2.10050 2.10424 3.03737 -0.10695 -0.13481 3.00406 -2.88991 0.27156 0.28232 -2.83939 3.03734 -0.10697 -0.13482 3.00405 -2.88991 0.27155 0.28232 -2.83940 -0.74060 2.98239 -2.46658 0.65583 0.03598 -3.12479 -0.74061 2.98240 -2.46658 0.65584 0.03597 -3.12480 -3.06640 0.09573 -3.06641 0.09573 -3.13842 -0.00422 0.00579 3.13999 3.12912 -0.02521 -0.01526 3.11360 -3.13842 -0.00423 0.00579 3.13999 3.12912 -0.02521 -0.01526 3.11360 0.00530 -3.14084 -3.12892 0.00813 0.00530 -3.14085 -3.12891 0.00813 0.01402 -3.13813 -3.11450 0.01654 0.01402 -3.13813 -3.11450 0.01654 -0.00670 3.13960 3.13947 0.00259 -0.00670 3.13960 3.13947 0.00260 -0.00303 3.13384 -3.13397 0.00290 -0.00303 3.13384 -3.13397 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000053 0.008515 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.949026e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 8 8 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 9 21 8 10 22 5 9 27 6 10 28 10 9 11 13 12 14 15 23 16 24 17 25 18 26 19 29 20 30 19 31 20 32 33 34 1.4207 1.3936 1.0212 1.4207 1.3936 1.0212 1.4618 1.4055 1.0196 1.4618 1.4055 1.0196 1.3327 1.3327 1.4229 1.4204 1.4229 1.4204 1.4086 1.0983 1.4086 1.0983 1.4117 1.0917 1.4117 1.0917 1.4151 1.0957 1.4151 1.0957 1.4133 1.0961 1.4133 1.0961 1.095 1.095 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 9 8 8 10 5 5 9 6 6 10 3 4 1 1 11 2 2 12 1 1 3 2 2 4 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 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 9 21 21 10 22 22 9 27 27 10 28 28 10 9 11 13 13 12 14 14 3 6 6 4 5 5 15 23 23 16 24 24 17 25 25 18 26 26 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 129.2088 115.2588 115.5089 129.2087 115.2588 115.509 117.8362 111.3739 120.9992 117.8361 111.3737 120.9991 109.097 109.0969 117.2404 123.1478 119.6116 117.2405 123.1477 119.6116 116.5788 123.3565 120.0557 116.5789 123.3564 120.0557 120.3093 119.9245 119.7647 120.3092 119.9246 119.7647 119.2866 119.059 121.6504 119.2867 119.0588 121.6505 120.3589 119.4237 120.2169 120.359 119.4237 120.2168 121.3434 118.8671 119.7866 121.3434 118.8671 119.7867 119.084 120.3556 120.5598 119.084 120.3556 120.5599 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 9 9 21 21 7 7 21 21 10 10 22 22 8 8 22 22 9 27 5 5 27 27 10 28 6 6 28 28 3 3 4 4 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 5 5 9 9 9 9 6 6 10 10 10 10 10 10 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 13 11 13 3 6 3 6 12 14 12 14 4 5 4 5 10 10 1 6 1 6 9 9 2 5 2 5 2 4 1 3 15 23 15 23 17 25 17 25 16 24 16 24 18 26 18 26 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 173.9796 -6.1694 -7.8848 171.9661 -165.5505 15.5422 16.3178 -162.5895 173.9792 -6.1697 -7.885 171.9662 -165.5514 15.5412 16.3167 -162.5908 -42.5134 171.1717 -141.2447 37.7009 1.7034 -179.3511 -42.5136 171.1723 -141.2445 37.7011 1.7025 -179.3518 -175.6904 5.4385 -175.6903 5.4387 -179.8322 -0.2739 0.3113 179.8696 179.3004 -1.4083 -0.8521 178.4393 -179.8319 -0.274 0.3114 179.8693 179.3002 -1.4084 -0.852 178.4394 0.303 -179.9599 -179.256 0.4811 0.3029 -179.96 -179.2558 0.4813 0.8003 -179.8134 -178.4721 0.9143 0.8002 -179.8135 -178.4722 0.9141 -0.3647 179.9037 179.9003 0.1687 -0.3646 179.9039 179.9004 0.1688 -0.1915 179.5396 -179.5723 0.1587 -0.1915 179.5395 -179.5722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 0 252.18999999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456981 0.000000 2.425552 3.674687 0.000000 3.674695 2.425555 2.743054 0.000000 3.623871 2.424190 1.400269 2.439586 0.000000 2.424199 3.623869 2.439581 1.400267 2.811008 0.000000 1.441295 6.336295 3.780100 4.326557 4.840867 2.930088 0.000000 6.336316 1.441295 4.326527 3.780109 2.930053 4.840890 7.330492 0.000000 1.423026 4.080831 1.468156 2.326728 2.412259 1.321349 2.503414 5.042936 0.000000 4.080839 1.423020 2.326726 1.468162 1.321347 2.412262 5.042933 2.503401 2.688504 0.000000 2.441740 7.645808 4.830758 5.544616 6.032749 4.157062 1.408729 8.651214 3.676442 6.310983 0.000000 7.645802 2.441751 5.544565 4.830733 4.157021 6.032738 8.651199 1.408731 6.310957 3.676412 9.952917 0.000000 2.481521 6.218184 4.417813 4.301534 5.171298 3.005365 1.405593 7.240896 3.057162 5.111479 2.443894 8.565673 0.000000 6.218247 2.481509 4.301505 4.417858 3.005311 5.171370 7.240924 1.405591 5.111515 3.057161 8.565703 2.443896 7.149334 0.000000 3.720264 8.667334 6.124559 6.514535 7.247940 5.130466 2.420218 9.718695 4.873162 7.401836 1.396234 11.027623 2.805717 9.631945 0.000000 8.667338 3.720273 6.514469 6.124546 5.130409 7.247949 9.718691 2.420220 7.401817 4.873134 11.027625 1.396236 9.631935 2.805720 12.118440 0.000000 3.744723 7.449054 5.806081 5.502678 6.553987 4.257000 2.416104 8.498980 4.426927 6.417842 2.802333 9.804808 1.395635 8.409765 2.419886 10.875513 0.000000 7.449113 3.744714 5.502624 5.806119 4.256928 6.554058 8.499011 2.416100 6.417869 4.426916 9.804834 2.802334 8.409781 1.395634 10.875521 2.419887 9.649530 0.000000 4.231996 8.587333 6.539176 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-9675.5098 -741.5280 -623.8001 -0.2983 -17.2829 -0.3879 0.0564 -4.0881 -0.0006 -1917.4824 -1913.5439 -208.1934 -0.0024 15.3508 -0.1528 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 0 252.18999999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.412073 0.000000 2.381247 3.620969 0.000000 3.620970 2.381248 2.523272 0.000000 3.617953 2.400093 1.461762 2.372316 0.000000 2.400094 3.617953 2.372315 1.461764 2.869685 0.000000 1.420699 6.473675 3.741836 4.452500 4.936880 3.039243 0.000000 6.473668 1.420699 4.452494 3.741838 3.039237 4.936877 7.646943 0.000000 1.393572 4.068814 1.405534 2.277610 2.455811 1.332689 2.542350 5.181382 0.000000 4.068814 1.393572 2.277609 1.405535 1.332689 2.455811 5.181387 2.542348 2.710452 0.000000 2.427701 7.770963 4.763868 5.829490 6.033495 4.439784 1.422927 8.871270 3.768755 6.455741 0.000000 7.770961 2.427703 5.829485 4.763873 4.439779 6.033498 8.871278 1.422927 6.455740 3.768755 10.141172 0.000000 2.498549 6.539309 4.457662 4.355958 5.476059 2.946701 1.420395 7.845344 3.082675 5.372164 2.457558 8.932604 0.000000 6.539291 2.498547 4.355946 4.457661 2.946688 5.476048 7.845330 1.420395 5.372150 3.082670 8.932580 2.457557 8.285896 0.000000 3.727963 8.914724 6.087711 6.864274 7.335852 5.432612 2.456014 10.084257 4.984668 7.635465 1.408619 11.302733 2.835726 10.237291 0.000000 8.914717 3.727963 6.864265 6.087714 5.432603 7.335852 10.084258 2.456013 7.635460 4.984666 11.302725 1.408619 10.237311 2.835724 12.511557 0.000000 3.768220 7.872833 5.849615 5.673511 6.886977 4.304908 2.443831 9.202591 4.487947 6.750124 2.814143 10.242272 1.411727 9.683395 2.438134 11.567556 0.000000 7.872811 3.768220 5.673496 5.849614 4.304892 6.886966 9.202574 2.443832 6.750108 4.487941 10.242243 2.814145 9.683394 1.411727 11.567532 2.438134 11.080974 0.000000 4.261153 8.970288 6.555903 6.808780 7.714649 5.388661 2.841960 10.243086 5.285963 7.772980 2.449833 11.359215 2.462978 10.585256 1.415111 12.643341 1.413348 11.960098 0.000000 8.970272 4.261154 6.808768 6.555905 5.388648 7.714643 10.243077 2.841960 7.772968 5.285959 11.359194 2.449835 10.585265 2.462977 12.643326 1.415111 11.960110 1.413348 12.929396 0.000000 1.021238 5.826031 2.503681 4.318983 3.748083 3.260619 2.073525 6.725100 2.052011 4.491592 2.535285 8.083168 3.372829 6.575916 3.939601 9.123416 4.515564 7.830307 4.756368 9.022697 0.000000 5.826038 1.021238 4.318984 2.503683 3.260622 3.748089 6.725115 2.073525 4.491598 2.052012 8.083180 2.535288 6.575944 3.372828 9.123435 3.939604 7.830341 4.515565 9.022726 4.756370 6.369984 0.000000 2.639532 8.008317 4.745677 6.246351 6.037027 4.949800 2.188655 8.985742 4.025990 6.671469 1.098298 10.316767 3.453268 8.872228 2.174059 11.392921 3.912408 10.115253 3.442684 11.312486 2.301019 8.442723 0.000000 8.008325 2.639536 6.246351 4.745685 4.949801 6.037037 8.985761 2.188655 6.671476 4.025993 10.316780 1.098298 8.872264 3.453268 11.392943 2.174059 10.115296 3.912410 11.312521 3.442685 8.442721 2.301025 10.603765 0.000000 2.737717 5.722226 4.173105 3.514637 4.992547 2.210025 2.171524 7.081789 2.791254 4.655187 3.441405 8.085118 1.091660 7.665180 3.927102 9.427119 2.191360 9.072636 3.458366 9.878640 3.734291 5.655125 4.347985 7.945151 0.000000 5.722198 2.737712 3.514620 4.173097 2.210005 4.992528 7.081764 2.171522 4.655165 2.791244 8.085084 3.441404 7.665168 1.091660 9.427088 3.927100 9.072624 2.191361 9.878618 3.458366 5.655088 3.734286 7.945107 4.347984 7.154462 0.000000 2.581352 4.421138 1.019580 3.539184 2.064616 3.295544 3.979119 5.046769 2.119243 3.162354 4.739958 6.461204 4.945673 4.674976 6.125111 7.365329 6.281001 5.871295 6.795264 7.123140 2.296107 5.208807 4.489831 6.994419 4.855474 3.691112 0.000000 4.421138 2.581351 3.539185 1.019580 3.295544 2.064615 5.046774 3.979122 3.162353 2.119242 6.461209 4.739965 4.674987 4.945674 7.365340 6.125118 5.871312 6.281004 7.123155 6.795270 5.208804 2.296103 6.994420 4.489839 3.691125 4.855469 4.553699 0.000000 4.595093 9.893450 6.923318 7.890071 8.199772 6.467804 3.444858 11.018196 5.918613 8.596968 2.168255 12.266973 3.931422 11.087954 1.095731 13.442459 3.435484 12.386594 2.182636 13.508225 4.622216 10.145377 2.492163 12.399611 5.022722 10.231425 6.839581 8.428431 0.000000 9.893447 4.595094 7.890063 6.923323 6.467796 8.199775 11.018203 3.444857 8.596966 5.918612 12.266971 2.168255 11.087979 3.931421 13.442466 1.095731 12.386627 3.435483 13.508247 2.182635 10.145362 4.622220 12.399594 2.492163 10.231462 5.022720 8.428420 6.839589 14.393933 0.000000 4.657512 8.172749 6.552958 5.976085 7.479307 4.723413 3.432418 9.549660 5.167022 7.161581 3.910220 10.481705 2.165291 10.168006 3.433215 11.845281 1.096093 11.572116 2.176725 12.354986 5.485168 7.996005 5.008493 10.240841 2.513962 9.648882 7.092623 5.988256 4.345025 12.597940 0.000000 8.172718 4.657511 5.976066 6.552955 4.723395 7.479291 9.549632 3.432419 7.161559 5.167015 10.481664 3.910222 10.167995 2.165291 11.845244 3.433215 11.572105 1.096093 12.354962 2.176726 7.995962 5.485168 10.240786 5.008494 9.648886 2.513963 5.988235 7.092625 12.597893 4.345025 12.142514 0.000000 5.356016 9.980565 7.645486 7.802400 8.795413 6.400391 3.936934 11.274105 6.365721 8.811944 3.442616 12.357458 3.454011 11.653364 2.183496 13.658161 2.184085 13.031668 1.094977 13.980060 5.830879 9.981716 4.346940 12.265695 4.364675 10.962018 7.885450 8.047627 2.519930 14.501022 2.514599 13.439589 0.000000 9.980547 5.356017 7.802387 7.645487 6.400378 8.795407 11.274094 3.936934 8.811932 6.365717 12.357434 3.442617 11.653371 3.454011 13.658143 2.183496 13.031678 2.184086 13.980057 1.094977 9.981685 5.830882 12.265656 4.346940 10.962039 4.364676 8.047611 7.885456 14.500995 2.519929 13.439613 2.514601 15.035298 0.000000 1.5208763 0.1110037 0.1049334 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= 213 213 213 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8920 LenP2D= 28533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.872777545866 -868.921227536628 -0.048449990762 -869.100413928681 -0.179186392053 -869.102279534256 -0.001865605575 -869.168092842721 -0.065813308466 -869.169300016456 -0.001207173734 -869.169419761714 -0.000119745259 -869.169461244333 -0.000041482619 -869.169612713910 -0.000151469577 -869.169612822277 -0.000000108366 -869.169613032890 -0.000000210614 -869.169613085083 -0.000000052193 -869.169613114964 -0.000000029881 -869.169613119108 -0.000000004143 -869.169613119278 -0.000000000171 -869.169613119327 -0.000000000048 -869.169613119320 0.000000000006 -869.169613119 17 8.653006849819e+02 -4.765234138453e+03 1.659694197661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.33676530e-05 1.04420478e-01 5.18847866e-06 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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004217551 -0.008747869 0.016229573 0.004216358 -0.008762565 -0.016218336 0.032975974 0.004737085 -0.001562456 -0.032977225 0.004736760 0.001559769 -0.032772332 0.004431306 0.021703908 0.032772171 0.004420986 -0.021707191 -0.013692485 -0.004781398 -0.015418171 0.013690803 -0.004766415 0.015423034 -0.006109774 -0.001396768 -0.005060733 0.006112345 -0.001391008 0.005061156 -0.002390857 -0.000173254 -0.000444743 0.002391707 -0.000171631 0.000444009 -0.007425574 0.002623289 0.002928503 0.007425082 0.002623406 -0.002931300 0.010171315 -0.003583092 -0.003139354 -0.010169485 -0.003584528 0.003142648 -0.001222224 0.005583100 0.006732306 0.001219927 0.005578686 -0.006737618 0.009866473 0.004260339 0.004437329 -0.009866537 0.004256210 -0.004441481 -0.001388514 0.004036611 0.000054641 0.001389115 0.004037063 -0.000060344 -0.001040224 -0.004838884 -0.005095629 0.001041433 -0.004834322 0.005099411 -0.001982468 -0.000337144 -0.000530379 0.001981492 -0.000335983 0.000530640 0.003613700 -0.005220412 0.006989475 -0.003612929 -0.005226680 -0.006986522 0.003690773 -0.001394518 -0.001201622 -0.003689948 -0.001393965 0.001202570 -0.000429466 0.002811719 0.002590582 0.000428844 0.002809580 -0.002592271 0.004587170 0.001998410 0.001964067 -0.004587089 0.001995887 -0.001965474 0.032977225 0.009060189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -869.193044629403 -869.193082508433 -0.000037879030 -869.193082472097 0.000000036335 -869.193082804351 -0.000000332253 -869.193082877801 -0.000000073450 -869.193082887596 -0.000000009795 -869.193082887864 -0.000000000268 -869.193082887887 -0.000000000023 -869.193082887901 -0.000000000014 -869.193082888 9 8.649554139972e+02 -4.732633376821e+03 1.643614151520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V 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1S|2S 1.15904 0.83125 0.81488 0.74347 0.96224 1.19480 0.98341 0.12853 0.47293 0.18003 1.15904 0.83125 0.81488 0.74347 0.96223 1.19476 0.98346 0.12851 0.47287 0.18011 1.15922 0.83111 0.82770 0.76050 0.88180 1.19754 0.98898 0.12611 0.47655 0.19923 1.15922 0.83111 0.82771 0.76050 0.88181 1.19765 0.98885 0.12611 0.47670 0.19908 1.15996 0.83012 0.89695 0.80552 0.84180 0.99890 1.00602 0.13539 0.31325 0.17142 1.15996 0.83012 0.89695 0.80552 0.84181 0.99896 1.00595 0.13541 0.31328 0.17137 1.17441 0.81411 0.76661 0.31151 0.82225 0.80761 0.93609 -0.08520 0.19403 -0.18755 1.17441 0.81411 0.76661 0.31151 0.82226 0.80763 0.93607 -0.08521 0.19403 -0.18753 1.17436 0.81441 0.78525 0.17372 0.83353 0.84178 0.87646 0.00440 0.15138 0.03734 1.17436 0.81441 0.78525 0.17372 0.83353 0.84179 0.87645 0.00437 0.15140 0.03734 1.17434 0.81414 0.74660 0.54455 0.90866 0.80325 0.91698 0.09338 0.26914 0.17740 1.17434 0.81414 0.74660 0.54455 0.90867 0.80325 0.91698 0.09337 0.26914 0.17741 1.17434 0.81408 0.75201 0.54762 0.95390 0.77267 0.90267 0.07508 0.24324 0.09716 1.17434 0.81408 0.75201 0.54762 0.95391 0.77268 0.90266 0.07507 0.24325 0.09714 1.17442 0.81417 0.75680 0.51234 0.92069 0.75761 0.92405 0.07115 0.24225 0.02547 1.17442 0.81417 0.75680 0.51234 0.92070 0.75761 0.92404 0.07114 0.24226 0.02547 1.17442 0.81412 0.75537 0.53482 0.91157 0.75004 0.93945 -0.03812 0.24592 0.13696 1.17442 0.81412 0.75537 0.53482 0.91158 0.75005 0.93944 -0.03813 0.24592 0.13698 1.17440 0.81420 0.75279 0.52601 0.92932 0.77392 0.90700 0.13247 0.25143 -0.00240 1.17440 0.81420 0.75279 0.52601 0.92932 0.77392 0.90699 0.13246 0.25141 -0.00238 0.49737 0.20483 0.49737 0.20483 0.51606 0.26885 0.51606 0.26885 0.50614 0.18200 0.50614 0.18200 0.49800 0.21137 0.49800 0.21137 0.51628 0.25944 0.51628 0.25944 0.51610 0.26165 0.51610 0.26165 0.51589 0.25707 0.51589 0.25707 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 N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.470578 -0.470577 -0.448738 -0.448736 -0.159329 -0.159329 0.446136 0.446134 0.307387 0.307387 -0.448435 -0.448435 -0.332768 -0.332765 -0.198947 -0.198946 -0.224553 -0.224555 -0.259124 -0.259124 0.297801 0.297801 0.215088 0.215088 0.311858 0.311860 0.290631 0.290630 0.224283 0.224283 0.222245 0.222245 0.227040 0.227041 0.00000 -1.32932867e-05 1.11966414e-01 -4.66515291e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.2846 -0.0001 0.2846 -107.0536 -127.6161 -93.6822 -0.0031 -12.5658 0.0120 2.3970 -18.1655 15.7684 -0.0031 -12.5658 0.0120 -0.0055 47.1800 -0.0067 0.0033 39.8037 -0.0136 0.0017 7.6703 -0.0119 -1.4991 -11089.5304 -248.9964 -762.8972 -0.3893 -153.2753 -0.6235 -0.1527 -166.1395 -0.0706 -2349.7983 -1915.8955 -204.4161 0.1610 -56.0901 -0.1614 0 -869.1930829 9.854E-9 8.759E-5 1.782148,-13.5055881,11.7234401,-0.0023383,-9.3423521,0.0089277 C01 [X(C14H14N6)] -0.0000133 0.1119664 -0.0000467 @ -0.000066872 -0.000003714 0.000052398 0.000066864 -0.000003679 -0.000052111 -0.000322119 0.000238098 -0.000069306 0.000322285 0.000238377 0.000069002 0.000173184 -0.000097155 0.000179206 -0.000173156 -0.000097393 -0.000178988 -0.000112322 0.000018767 -0.000107202 0.000112061 0.000018646 0.000107069 0.000105024 -0.000036823 0.000222471 -0.000104861 -0.000036813 -0.000222660 0.000008537 -0.000012418 0.000040087 -0.000008568 -0.000012528 -0.000040057 -0.000072664 -0.000034565 -0.000037042 0.000072624 -0.000034462 0.000036962 0.000043549 0.000014461 -0.000052888 -0.000043548 0.000014635 0.000052889 -0.000023719 -0.000000112 0.000091914 0.000023694 -0.000000180 -0.000091926 0.000046827 0.000008229 0.000022062 -0.000046779 0.000008100 -0.000022117 0.000015935 -0.000045465 0.000025183 -0.000015891 -0.000045357 -0.000025137 -0.000026351 0.000012596 -0.000046153 0.000026374 0.000012639 0.000046165 -0.000006307 0.000013070 0.000033976 0.000006235 0.000013030 -0.000033916 0.000063457 -0.000073317 0.000120115 -0.000063464 -0.000073458 -0.000119996 0.000029108 0.000007393 0.000002213 -0.000029112 0.000007408 -0.000002228 -0.000003555 -0.000003518 0.000028292 0.000003546 -0.000003593 -0.000028272 0.000037777 -0.000005417 0.000015534 -0.000037789 -0.000005484 -0.000015538 252.18999999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270894 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18999999999988 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12912.inp" -scrdir="/scratch/" chk=000270894-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270894 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000087 0.030255 0.009732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.016380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.8706979799 228 536 228 70 70 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 34 34 34 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 0 252.18999999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.412073 0.000000 2.381247 3.620969 0.000000 3.620970 2.381249 2.523272 0.000000 3.617954 2.400093 1.461762 2.372316 0.000000 2.400094 3.617953 2.372315 1.461763 2.869686 0.000000 1.420698 6.473675 3.741836 4.452499 4.936880 3.039243 0.000000 6.473669 1.420698 4.452495 3.741838 3.039237 4.936877 7.646943 0.000000 1.393573 4.068814 1.405534 2.277609 2.455811 1.332689 2.542349 5.181382 0.000000 4.068815 1.393572 2.277609 1.405535 1.332689 2.455811 5.181387 2.542347 2.710452 0.000000 2.427700 7.770963 4.763867 5.829489 6.033495 4.439784 1.422927 8.871270 3.768755 6.455741 0.000000 7.770962 2.427703 5.829486 4.763873 4.439779 6.033498 8.871278 1.422927 6.455740 3.768754 10.141172 0.000000 2.498548 6.539310 4.457663 4.355958 5.476059 2.946702 1.420395 7.845344 3.082675 5.372165 2.457557 8.932604 0.000000 6.539291 2.498547 4.355946 4.457661 2.946687 5.476047 7.845329 1.420396 5.372149 3.082669 8.932579 2.457558 8.285896 0.000000 3.727962 8.914725 6.087711 6.864274 7.335853 5.432613 2.456014 10.084257 4.984668 7.635466 1.408619 11.302733 2.835726 10.237291 0.000000 8.914718 3.727963 6.864265 6.087714 5.432603 7.335852 10.084258 2.456013 7.635460 4.984666 11.302725 1.408619 10.237311 2.835725 12.511558 0.000000 3.768220 7.872833 5.849615 5.673510 6.886978 4.304908 2.443831 9.202591 4.487947 6.750124 2.814143 10.242273 1.411726 9.683395 2.438134 11.567557 0.000000 7.872811 3.768220 5.673496 5.849614 4.304892 6.886966 9.202573 2.443832 6.750108 4.487941 10.242243 2.814145 9.683394 1.411727 11.567532 2.438135 11.080974 0.000000 4.261153 8.970288 6.555903 6.808780 7.714649 5.388661 2.841960 10.243086 5.285963 7.772980 2.449834 11.359214 2.462978 10.585256 1.415111 12.643341 1.413347 11.960098 0.000000 8.970273 4.261153 6.808768 6.555905 5.388648 7.714643 10.243077 2.841960 7.772968 5.285958 11.359194 2.449834 10.585265 2.462978 12.643327 1.415111 11.960110 1.413348 12.929396 0.000000 1.021238 5.826031 2.503682 4.318983 3.748083 3.260620 2.073524 6.725100 2.052011 4.491593 2.535284 8.083169 3.372829 6.575916 3.939601 9.123416 4.515564 7.830308 4.756368 9.022698 0.000000 5.826038 1.021238 4.318984 2.503683 3.260622 3.748088 6.725115 2.073525 4.491597 2.052012 8.083179 2.535289 6.575944 3.372828 9.123434 3.939605 7.830341 4.515566 9.022725 4.756370 6.369983 0.000000 2.639532 8.008317 4.745677 6.246351 6.037027 4.949801 2.188655 8.985742 4.025990 6.671470 1.098298 10.316767 3.453268 8.872228 2.174059 11.392922 3.912408 10.115253 3.442685 11.312486 2.301019 8.442723 0.000000 8.008325 2.639536 6.246351 4.745685 4.949800 6.037037 8.985760 2.188655 6.671475 4.025993 10.316779 1.098298 8.872264 3.453269 11.392944 2.174060 10.115296 3.912410 11.312521 3.442685 8.442722 2.301025 10.603765 0.000000 2.737717 5.722226 4.173105 3.514637 4.992548 2.210025 2.171525 7.081789 2.791255 4.655188 3.441405 8.085118 1.091660 7.665180 3.927102 9.427119 2.191360 9.072637 3.458366 9.878640 3.734291 5.655124 4.347986 7.945151 0.000000 5.722198 2.737712 3.514620 4.173097 2.210004 4.992528 7.081763 2.171523 4.655164 2.791244 8.085083 3.441404 7.665168 1.091660 9.427088 3.927101 9.072623 2.191361 9.878618 3.458367 5.655088 3.734286 7.945106 4.347985 7.154462 0.000000 2.581352 4.421138 1.019579 3.539184 2.064616 3.295544 3.979118 5.046769 2.119243 3.162354 4.739958 6.461204 4.945673 4.674975 6.125112 7.365330 6.281000 5.871295 6.795264 7.123140 2.296107 5.208807 4.489831 6.994419 4.855475 3.691111 0.000000 4.421139 2.581352 3.539186 1.019580 3.295545 2.064614 5.046774 3.979122 3.162353 2.119243 6.461209 4.739965 4.674988 4.945674 7.365341 6.125118 5.871312 6.281005 7.123155 6.795270 5.208805 2.296103 6.994420 4.489839 3.691126 4.855470 4.553700 0.000000 4.595092 9.893450 6.923318 7.890071 8.199772 6.467805 3.444858 11.018196 5.918613 8.596968 2.168256 12.266973 3.931422 11.087954 1.095730 13.442460 3.435483 12.386595 2.182636 13.508225 4.622216 10.145377 2.492164 12.399611 5.022722 10.231425 6.839581 8.428431 0.000000 9.893447 4.595094 7.890063 6.923322 6.467796 8.199774 11.018202 3.444856 8.596965 5.918611 12.266970 2.168255 11.087979 3.931421 13.442466 1.095730 12.386626 3.435484 13.508246 2.182635 10.145362 4.622220 12.399593 2.492163 10.231462 5.022721 8.428420 6.839589 14.393933 0.000000 4.657511 8.172749 6.552958 5.976084 7.479307 4.723413 3.432418 9.549659 5.167022 7.161581 3.910220 10.481705 2.165290 10.168006 3.433215 11.845282 1.096093 11.572116 2.176724 12.354986 5.485167 7.996004 5.008493 10.240840 2.513962 9.648881 7.092623 5.988256 4.345024 12.597939 0.000000 8.172719 4.657511 5.976066 6.552955 4.723394 7.479291 9.549632 3.432420 7.161559 5.167015 10.481664 3.910222 10.167996 2.165291 11.845244 3.433216 11.572105 1.096093 12.354962 2.176726 7.995962 5.485168 10.240786 5.008495 9.648887 2.513964 5.988235 7.092626 12.597894 4.345026 12.142514 0.000000 5.356016 9.980565 7.645486 7.802400 8.795413 6.400392 3.936934 11.274105 6.365721 8.811945 3.442617 12.357458 3.454011 11.653364 2.183496 13.658161 2.184085 13.031668 1.094977 13.980060 5.830879 9.981715 4.346940 12.265695 4.364675 10.962018 7.885450 8.047627 2.519929 14.501021 2.514599 13.439589 0.000000 9.980548 5.356016 7.802387 7.645488 6.400377 8.795406 11.274094 3.936934 8.811932 6.365716 12.357434 3.442617 11.653372 3.454011 13.658144 2.183496 13.031678 2.184086 13.980057 1.094977 9.981685 5.830882 12.265656 4.346940 10.962040 4.364677 8.047611 7.885456 14.500995 2.519929 13.439612 2.514601 15.035298 0.000000 C14H14N6 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 0 252.18999999999988 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,7,8,9,10,1,2,3,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,20)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:34NNNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1;s2;s1s3s6;s2s4s5;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s1;s2;s11;s12;s13;s14;s3;s4;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5208762 0.1110037 0.1049334 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= 11026 NPrTT= 57078 LenC2= 8920 LenP2D= 28533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -868.908011210301 -868.959789606734 -0.051778396432 -869.131713866858 -0.171924260124 -869.144112091981 -0.012398225123 -869.191387159242 -0.047275067261 -869.192834710110 -0.001447550868 -869.192967786167 -0.000133076058 -869.192993345155 -0.000025558988 -869.193056772128 -0.000063426973 -869.193056620125 0.000000152003 -869.193057071945 -0.000000451820 -869.193057097548 -0.000000025603 -869.193057121258 -0.000000023710 -869.193057122238 -0.000000000980 -869.193057122329 -0.000000000091 -869.193057122351 -0.000000000023 -869.193057122 16 8.649555229371e+02 -4.732633520420e+03 1.643614242380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 7.35D+02 1.94D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.89D+02 3.01D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 9.25D-01 1.01D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.50D-04 2.05D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 8.46D-08 2.18D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.27D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.837 0.527 191.225 0.000 0.000 81.468 572.312 -7.807 449.839 0.000 0.001 125.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199.600S 2018-03-16T11:53:45.000+01:00 -14.04786 -14.04786 -14.04454 -14.04453 -14.01220 -14.01219 -10.00792 -10.00791 -9.95482 -9.95482 -9.90790 -9.90790 -9.90644 -9.90644 -9.90240 -9.90240 -9.89866 -9.89866 -9.89413 -9.89413 -0.96711 -0.90450 -0.87166 -0.86916 -0.79475 -0.76795 -0.75606 -0.72199 -0.68088 -0.67374 -0.67220 -0.66684 -0.60426 -0.56540 -0.56298 -0.55991 -0.54346 -0.51595 -0.51440 -0.50995 -0.48185 -0.47927 -0.45801 -0.44029 -0.43456 -0.42449 -0.40225 -0.39241 -0.38918 -0.38644 -0.38394 -0.37214 -0.37138 -0.36309 -0.34055 -0.31814 -0.31811 -0.31185 -0.30224 -0.30222 -0.28810 -0.28525 -0.24869 -0.24828 -0.23506 -0.22361 -0.22333 -0.19521 -0.17859 -0.14816 -0.04667 -0.03538 -0.03478 -0.02831 -0.00042 0.01801 0.03813 0.03848 0.04450 0.09120 0.09130 0.09690 0.10773 0.10805 0.11102 0.11270 0.13443 0.13497 0.13661 0.14067 0.15298 0.16024 0.16140 0.17812 0.17983 0.18562 0.20017 0.21506 0.22536 0.22624 0.23634 0.23648 0.25364 0.26977 0.27175 0.27219 0.28395 0.28469 0.28693 0.29244 0.29580 0.30704 0.31514 0.32469 0.32989 0.33162 0.33566 0.33710 0.34705 0.35488 0.35533 0.35958 0.36215 0.36937 0.38154 0.38301 0.38807 0.39111 0.39621 0.39748 0.40691 0.40840 0.41201 0.41356 0.41658 0.42166 0.43744 0.44128 0.44372 0.45113 0.45258 0.46520 0.47763 0.47764 0.48641 0.49577 0.50825 0.51059 0.55122 0.56624 0.57263 0.57859 0.57930 0.59398 0.59994 0.62411 0.62771 0.63056 0.63214 0.64412 0.65870 0.65950 0.66402 0.67189 0.71042 0.71104 0.72543 0.73302 0.73965 0.80130 0.81756 0.81905 0.83523 0.86767 0.88672 0.89593 0.90763 0.91178 0.92623 0.93867 0.95264 0.97359 0.97422 0.98448 1.00694 1.01731 1.02930 1.03184 1.05260 1.08755 1.11481 1.13438 1.13671 1.19170 1.19261 1.24549 1.25858 1.28471 1.28533 1.35276 1.36221 1.41702 1.44669 1.44787 1.47199 1.48127 1.53117 1.53345 22.27933 22.30663 22.40937 22.44009 22.55186 22.55480 22.56192 22.56349 22.63671 22.63710 22.67868 22.67880 22.77555 22.77564 31.41469 31.49098 31.50855 31.51378 31.51547 31.52516 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 N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.470628 -0.470627 -0.448741 -0.448739 -0.159339 -0.159339 0.446169 0.446166 0.307433 0.307434 -0.448455 -0.448454 -0.332753 -0.332752 -0.198959 -0.198959 -0.224551 -0.224553 -0.259116 -0.259116 0.297806 0.297806 0.215088 0.215088 0.311852 0.311855 0.290628 0.290628 0.224285 0.224285 0.222245 0.222245 0.227034 0.227034 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 N N N N N N C C C C C C C C C C C C C C -0.172821 -0.172821 -0.158113 -0.158111 -0.159339 -0.159339 0.446169 0.446166 0.307433 0.307434 -0.233367 -0.233366 -0.020901 -0.020897 0.025326 0.025327 -0.002306 -0.002308 -0.032082 -0.032082 0.00000 8.53159297e-06 2.07263413e-06 -1.12003214e-01 3.76836785e+02 5.27036410e-01 1.91224668e+02 9.30688917e-05 1.12921608e-04 8.14675509e+01 -8.3155 -6.3180 -0.0006 -0.0001 0.0008 1.8661 17.4993 38.1646 43.4144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4497 38.1504 43.4076 58.3820 82.9280 116.8574 131.0001 209.6930 228.9642 248.2367 255.7266 291.4347 323.0512 341.7073 361.2990 380.8975 393.0629 409.6980 409.7493 481.9165 482.6737 514.8057 525.8556 553.2423 573.3999 592.5504 610.6238 614.3536 618.5578 687.0994 695.0744 695.5667 706.3148 760.5822 761.2132 779.7497 826.9510 837.8890 837.9422 861.4810 879.5604 909.0978 909.4586 951.9665 967.6745 967.6924 983.8405 984.1664 995.9875 996.1154 1025.7178 1027.4073 1054.8538 1062.3650 1089.6644 1095.0226 1171.3039 1171.3330 1189.0383 1189.1926 1227.9362 1250.2041 1273.2047 1287.5456 1331.2538 1334.4844 1373.7980 1387.2922 1392.6998 1424.6812 1439.2044 1450.4327 1484.5769 1485.3024 1526.8839 1539.1619 1586.3019 1599.6546 1602.3317 1615.7844 1618.7482 1638.8073 3106.4306 3106.4419 3129.9860 3130.0092 3141.9438 3141.9644 3164.2833 3164.3497 3181.3482 3181.4308 3545.4716 3545.7401 3568.5810 3570.5542 6.2936 3.6764 5.1198 5.1150 5.3914 5.6218 5.7812 4.4233 4.9089 5.4380 3.7058 4.3777 5.2950 6.2698 6.9288 1.3221 1.4747 2.9103 2.9037 1.6583 1.4459 3.3548 2.1287 3.0169 6.0337 7.6072 6.5549 6.4625 6.8003 5.3041 2.1907 2.0186 5.9373 1.6881 1.6712 5.6006 5.1868 1.2717 1.2948 6.0166 6.3939 1.4201 1.4201 5.8043 1.3515 1.3514 5.9159 5.9347 1.3108 1.3103 2.2574 2.1011 5.0023 4.1104 1.5892 1.8539 1.0508 1.0509 1.1149 1.1123 2.9119 2.8079 1.6893 1.8959 1.3891 1.4389 1.5570 4.6488 7.6314 1.8080 2.5436 2.0395 2.3154 2.2891 2.4231 2.5575 7.1609 5.4695 3.9844 5.9086 6.0245 3.5300 1.0884 1.0884 1.0865 1.0865 1.0932 1.0932 1.0990 1.0990 1.0960 1.0960 1.0757 1.0758 1.0785 1.0788 0.0011 0.0032 0.0057 0.0103 0.0218 0.0452 0.0585 0.1146 0.1516 0.1974 0.1428 0.2191 0.3256 0.4313 0.5329 0.1130 0.1342 0.2878 0.2872 0.2269 0.1985 0.5239 0.3468 0.5441 1.1688 1.5737 1.4400 1.4371 1.5330 1.4754 0.6236 0.5754 1.7451 0.5754 0.5706 2.0063 2.0898 0.5260 0.5357 2.6308 2.9144 0.6915 0.6921 3.0991 0.7456 0.7456 3.3738 3.3868 0.7661 0.7660 1.3993 1.3067 3.2795 2.7333 1.1117 1.3097 0.8494 0.8495 0.9287 0.9268 2.5869 2.5858 1.6134 1.8518 1.4505 1.5097 1.7314 5.2715 8.7210 2.1621 3.1041 2.5280 3.0066 2.9754 3.3284 3.5697 10.6167 8.2461 6.0272 9.0887 9.3009 5.5858 6.1880 6.1881 6.2714 6.2716 6.3582 6.3583 6.4835 6.4836 6.5353 6.5357 7.9671 7.9689 8.0923 8.1031 0.1153 0.3352 0.3347 0.0549 1.2275 0.0097 0.2658 1.5494 0.2088 7.0665 0.0289 32.9764 12.8465 0.0218 3.7664 31.1336 38.5145 0.5372 0.8377 193.9271 13.4419 12.8665 4.5046 159.5299 18.6009 1.5158 4.8397 0.1415 3.8598 12.2806 78.0548 1.1552 17.6769 0.7300 179.8660 26.5837 2.3964 0.0855 0.4412 4.6940 14.1839 0.3658 26.6036 75.8879 0.2245 0.0039 0.0002 3.1389 0.0258 5.3241 0.3904 20.0135 10.1540 1.2709 25.5130 0.3337 0.9476 0.0157 0.0008 4.5144 3.5787 40.2234 0.8482 170.0365 1.7473 117.6000 90.9927 1.6587 262.1891 0.0814 257.6060 3.7315 158.4067 0.6899 1183.8735 16.3239 8.0126 122.5360 0.0534 242.9911 1.8582 113.3068 0.1027 33.2657 1.0446 0.0270 0.2318 66.1794 52.3900 0.5477 30.9313 0.4328 35.0801 1.5548 43.4264 0.7141 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.13 -0.01 -0.01 0.13 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.16 0.00 0.00 0.16 0.03 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.16 0.03 0.00 -0.03 -0.03 0.00 -0.03 0.03 0.00 -0.06 -0.03 0.00 -0.06 0.05 0.00 -0.16 -0.05 0.00 -0.16 0.05 0.00 -0.18 -0.05 0.00 -0.18 0.06 0.00 -0.24 -0.06 0.00 -0.24 0.01 0.01 0.17 -0.01 -0.01 0.17 0.03 0.01 0.02 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.03 0.00 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