Gaussian 09 GINC-KIMIK2029 CBGUSER 000270704 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2168999999998 0 1 AuxInfo=1/0/N:18,19,14,15,11,12,16,17,25,13,10,20,22,24,21,23,9,6,8,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44OONN2N2NN2N2NC3CCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;;s10;s10;s1s11;s2s12;s13s14;s13s15;s4s13;s5s6s20;s4;s5s7s22;s8s9s22;s7s8;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s18;s19;s1;s2;s6;s6;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18702.inp" -scrdir="/scratch/" chk=000270704.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 000270704 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 22 22 25 16 38 17 39 10 11 12 20 22 21 23 21 40 41 23 25 24 25 24 43 44 14 15 16 26 27 17 28 29 18 19 20 18 30 19 31 32 33 34 35 36 37 21 23 24 42 1.4333 0.9951 1.4397 0.9819 1.4232 1.4895 1.4965 1.3217 1.381 1.3544 1.3844 1.3827 1.0132 1.0085 1.3854 1.3486 1.3728 1.3744 1.3688 1.0086 1.0094 1.416 1.4171 1.5369 1.1143 1.1185 1.5362 1.1154 1.1199 1.403 1.4041 1.4756 1.3914 1.0885 1.3898 1.0905 1.1067 1.1061 1.1085 1.1036 1.0916 1.0918 1.4789 1.4438 1.4507 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 17 10 10 11 20 21 21 21 40 23 24 24 24 43 3 3 14 3 3 3 16 16 26 3 3 3 17 17 28 18 18 19 10 10 18 10 10 19 1 1 1 11 11 32 2 2 2 12 12 34 13 13 14 13 13 15 4 4 13 5 5 6 4 4 23 5 5 7 8 8 9 7 7 8 1 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 38 39 11 12 12 22 23 40 41 41 25 25 43 44 44 14 15 15 16 26 27 26 27 27 17 28 29 28 29 29 19 20 20 18 30 30 19 31 31 11 32 33 32 33 33 12 34 35 34 35 35 14 36 36 15 37 37 13 21 21 6 20 20 23 24 24 7 22 22 9 22 22 8 42 42 109.9263 110.2036 117.5256 117.2879 112.5544 118.2248 117.4727 118.4487 119.4667 116.5797 116.796 117.4958 120.5771 120.6376 118.7238 120.8306 120.4667 118.41 114.9227 108.9037 107.3772 110.2988 109.2122 105.687 110.5541 109.3424 110.9209 109.372 109.6905 106.8791 119.4055 120.3398 120.2493 120.539 120.4399 119.0205 120.6421 120.0586 119.2993 111.6707 103.3808 107.8863 113.0504 111.1013 109.3752 110.8233 103.0224 108.964 112.9541 111.5397 109.1569 120.535 119.6298 119.8345 120.4556 119.7236 119.82 119.3959 120.4938 120.1095 117.036 121.9029 121.0041 122.1527 120.7865 117.0607 119.0519 119.7311 121.2146 117.7013 120.4065 121.8917 127.0256 117.2837 115.6906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 38 38 38 39 39 39 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 22 22 20 20 23 23 21 21 40 40 41 41 25 25 23 23 25 25 24 24 43 43 44 44 3 3 15 15 3 3 14 14 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 19 19 20 20 18 18 20 20 18 18 19 19 10 10 30 30 10 10 31 31 4 4 13 13 4 4 24 24 4 4 23 23 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 22 22 16 16 16 17 17 17 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 20 20 22 22 21 21 23 23 21 21 21 21 23 23 25 25 24 24 25 25 24 24 24 24 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 11 32 33 12 34 35 14 15 14 15 16 26 27 16 26 27 17 28 29 17 28 29 13 21 23 24 6 20 7 22 5 20 5 20 5 22 8 42 9 22 7 42 8 22 8 22 18 30 18 30 19 31 19 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 36 14 36 15 37 15 37 4 21 4 21 13 36 13 36 13 37 13 37 5 6 5 6 5 7 5 7 8 9 8 9 39.3355 161.1788 -83.0296 71.625 -167.2956 -51.4706 19.9581 -166.3535 159.0287 -27.2829 76.6284 -47.6679 -161.6613 -64.289 171.4148 57.4214 153.6948 33.2264 -84.3953 -65.2879 174.2436 56.6219 179.827 0.1692 -0.5795 179.4942 175.4951 -1.7844 -179.2097 1.3507 9.7511 -172.9434 162.7028 -19.9917 -179.6553 -0.2243 -0.0374 -179.9404 179.6778 -0.0759 0.1896 -179.906 1.3959 -178.8543 178.5059 -1.7443 173.2635 -6.446 -0.552 179.7386 -173.2449 6.6606 0.5939 -179.5006 74.079 -42.0063 -165.4183 -162.3633 81.5514 -41.8606 -46.6299 -162.7153 73.8728 95.3129 -19.7044 -143.0923 -144.2363 100.7464 -22.6415 -27.318 -142.3353 94.2769 1.1843 -178.4933 -179.6645 0.6578 -1.142 178.5335 179.7061 -0.6184 -67.1257 112.5334 112.0182 -68.3227 -0.3354 179.3416 179.3782 -0.9449 0.2515 -179.4237 -179.6546 0.6701 1.0599 -176.1128 -178.5954 4.2318 -0.1843 -179.6115 179.7446 0.3175 179.7695 0.0264 -0.1604 -179.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 13913 LenP2D= 43358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.47D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00364 0.00475 0.00710 0.00737 0.00848 0.01242 0.01483 0.01605 0.01616 0.01696 0.01714 0.01797 0.01814 0.01852 0.01878 0.01946 0.01966 0.01978 0.02017 0.02073 0.02092 0.02099 0.02107 0.02133 0.02140 0.02166 0.02268 0.02770 0.02870 0.03051 0.03815 0.04296 0.05043 0.05177 0.05322 0.05463 0.05826 0.05882 0.06247 0.07392 0.09534 0.09767 0.11519 0.11797 0.12777 0.13226 0.14203 0.14721 0.15127 0.15784 0.15947 0.15983 0.15990 0.16000 0.16010 0.16029 0.16088 0.16312 0.18622 0.21285 0.21889 0.22638 0.22849 0.23012 0.23295 0.24137 0.24740 0.24898 0.24922 0.24978 0.24995 0.24998 0.25005 0.25466 0.27209 0.28176 0.29844 0.30533 0.30982 0.31714 0.31979 0.32133 0.32346 0.32859 0.33013 0.33028 0.33125 0.33340 0.33798 0.34389 0.34627 0.34646 0.34717 0.35018 0.36108 0.37349 0.37624 0.39139 0.39211 0.40242 0.40611 0.41892 0.42806 0.44237 0.45022 0.45377 0.45656 0.46021 0.46161 0.46451 0.46553 0.46809 0.46960 0.47718 0.48551 0.48850 0.49668 0.50060 0.50633 0.51241 0.52981 0.53719 0.54215 0.59270 1.05832 RFO step: Lambda=-5.73380352D-07. 1 2 3 0.00166211 0.00000197 0.00000000 0.00000163 0.00000011 0.00000011 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.75877 1.89514 2.80012 1.86623 2.65773 2.79614 2.79824 2.55258 2.60403 2.56078 2.60377 2.60688 1.92624 1.92114 2.62154 2.55757 2.57913 2.60247 2.58331 1.92238 1.92654 2.71106 2.70789 2.92788 2.08831 2.08183 2.89385 2.09310 2.09978 2.68930 2.68818 2.79882 2.64742 2.06539 2.65738 2.06443 2.08596 2.10571 2.09572 2.09348 2.06930 2.07183 2.78531 2.71809 2.73439 2.06987 1.90108 1.93795 2.09354 2.05975 2.07284 2.06768 2.05368 2.04136 2.12119 2.10592 2.00956 2.02570 2.08330 2.06652 2.13205 2.12232 2.12621 2.03452 1.99088 1.91486 1.89007 1.91596 1.89298 1.85378 2.02303 1.87987 1.94178 1.83784 1.89395 1.87971 2.04003 2.09126 2.14996 2.11834 2.10388 2.06094 2.11878 2.10804 2.05554 1.96132 1.84956 1.94210 1.93294 1.88678 1.89031 1.91972 1.92695 1.90289 1.93522 1.87697 1.90104 2.12843 2.06484 2.08992 2.12454 2.09333 2.06254 2.06283 2.07127 2.14862 2.02390 2.14452 2.11419 2.13851 2.09469 2.04948 2.07561 2.08644 2.12089 2.08720 2.11104 2.08492 2.24964 2.02673 2.00681 0.67031 2.78368 -1.44840 2.94633 -1.19562 0.89218 0.31523 -2.84484 3.09618 -0.06389 1.31750 -0.84009 -2.85632 -1.46077 2.66482 0.64860 2.87671 0.82444 -1.23185 -0.62117 -2.67343 1.55346 -3.11489 0.05848 0.01783 3.12403 -3.06041 0.04499 -3.13220 0.03299 0.03331 -3.07277 2.99248 -0.11361 -3.10598 0.01153 -0.00502 3.13771 -3.12672 0.00698 -0.00428 3.13618 0.01469 -3.11913 3.10243 -0.03139 3.07969 -0.05396 -0.04435 3.10519 -3.06811 0.11836 0.05588 -3.04083 0.99543 -1.06939 -3.13771 -3.13076 1.08761 -0.98071 -1.11232 3.10605 1.03773 1.35892 -0.77743 -2.85412 -2.84882 1.29802 -0.77867 -0.84014 -2.97649 1.23001 0.03997 -3.10372 3.11690 -0.02679 -0.02824 3.03193 -3.10280 -0.04263 -0.59994 2.50836 2.47274 -0.70215 -0.00332 3.14040 3.13052 -0.00895 -0.02028 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0.00087 0.00030 0.00023 0.00044 -0.00166 -0.00173 -0.00153 -0.00092 -0.00102 -0.00095 0.00097 0.00088 0.00095 -0.00008 -0.00029 -0.00020 -0.00038 0.00047 0.00020 0.00083 -0.00068 -0.00020 0.00006 0.00033 0.00059 -0.00065 0.00089 -0.00067 0.00033 0.00006 0.00013 0.00016 -0.00083 -0.00013 -0.00020 0.00015 0.00008 0.00024 0.00001 -0.00021 -0.00043 -0.00035 -0.00014 0.00009 0.00030 0.00239 0.00201 0.00203 0.00237 0.00200 0.00202 0.00213 0.00175 0.00177 -0.00066 -0.00094 -0.00076 -0.00070 -0.00097 -0.00080 -0.00064 -0.00092 -0.00074 0.00003 0.00035 -0.00021 0.00011 -0.00014 -0.00007 0.00010 0.00018 -0.00017 0.00005 -0.00042 -0.00021 0.00015 -0.00018 0.00037 0.00004 0.00008 0.00000 -0.00012 -0.00020 0.00031 0.00003 0.00009 -0.00019 0.00072 -0.00083 0.00089 -0.00066 0.00028 0.00035 0.00011 0.00019 -0.00021 -0.00015 0.00012 -0.00004 -0.00001 -0.00010 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00008 0.00004 0.00006 0.00006 0.00004 0.00001 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00007 0.00034 -0.00011 -0.00002 0.00067 0.00001 0.00002 -0.00001 0.00003 0.00008 -0.00003 0.00000 -0.00004 0.00002 0.00004 -0.00011 0.00015 -0.00003 0.00060 -0.00034 0.00007 0.00004 -0.00038 -0.00004 0.00003 -0.00018 0.00005 0.00031 -0.00022 0.00002 -0.00001 0.00013 -0.00013 0.00003 -0.00005 0.00002 -0.00003 0.00006 -0.00004 0.00020 0.00016 -0.00029 0.00029 -0.00022 -0.00014 -0.00034 0.00011 0.00012 0.00040 -0.00016 -0.00014 -0.00002 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00009 0.00000 -0.00009 0.00004 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00453 -0.00395 -0.00417 0.00131 0.00166 0.00163 -0.00194 -0.00135 -0.00017 0.00042 -0.00048 -0.00070 -0.00052 -0.00212 -0.00235 -0.00216 -0.00027 -0.00055 -0.00050 0.00132 0.00104 0.00109 -0.00012 -0.00022 -0.00026 -0.00042 0.00051 0.00009 0.00092 -0.00057 -0.00027 0.00015 0.00034 0.00075 -0.00058 0.00094 -0.00075 0.00049 -0.00005 0.00007 0.00025 -0.00098 -0.00009 -0.00021 0.00017 0.00005 0.00032 0.00001 -0.00024 -0.00055 -0.00039 -0.00019 0.00017 0.00037 0.00262 0.00210 0.00223 0.00265 0.00212 0.00226 0.00241 0.00189 0.00202 -0.00063 -0.00081 -0.00077 -0.00062 -0.00080 -0.00076 -0.00054 -0.00071 -0.00068 0.00003 0.00036 -0.00013 0.00020 -0.00010 0.00001 0.00005 0.00016 -0.00021 -0.00010 -0.00038 -0.00026 0.00015 -0.00018 0.00045 0.00011 0.00000 -0.00010 -0.00019 -0.00030 0.00033 -0.00012 0.00021 -0.00023 0.00069 -0.00084 0.00084 -0.00069 0.00030 0.00042 0.00015 0.00027 2.75857 1.89499 2.80023 1.86619 2.65772 2.79604 2.79821 2.55260 2.60401 2.56078 2.60376 2.60688 1.92625 1.92116 2.62152 2.55758 2.57913 2.60246 2.58330 1.92239 1.92656 2.71114 2.70793 2.92794 2.08837 2.08187 2.89386 2.09306 2.09975 2.68929 2.68821 2.79886 2.64745 2.06539 2.65740 2.06445 2.08597 2.10575 2.09566 2.09347 2.06931 2.07183 2.78528 2.71814 2.73436 2.06986 1.90115 1.93829 2.09342 2.05972 2.07351 2.06769 2.05371 2.04135 2.12122 2.10600 2.00953 2.02570 2.08326 2.06653 2.13209 2.12220 2.12636 2.03449 1.99148 1.91452 1.89014 1.91600 1.89260 1.85374 2.02306 1.87969 1.94183 1.83815 1.89373 1.87974 2.04003 2.09139 2.14983 2.11837 2.10383 2.06096 2.11875 2.10810 2.05550 1.96151 1.84972 1.94181 1.93323 1.88656 1.89017 1.91937 1.92706 1.90301 1.93562 1.87682 1.90091 2.12841 2.06482 2.08995 2.12458 2.09329 2.06255 2.06292 2.07127 2.14854 2.02394 2.14453 2.11412 2.13852 2.09469 2.04946 2.07564 2.08642 2.12091 2.08722 2.11104 2.08490 2.24966 2.02673 2.00680 0.66579 2.77973 -1.45258 2.94764 -1.19397 0.89382 0.31329 -2.84619 3.09602 -0.06347 1.31702 -0.84080 -2.85684 -1.46289 2.66248 0.64644 2.87644 0.82389 -1.23235 -0.61984 -2.67240 1.55455 -3.11501 0.05826 0.01756 3.12361 -3.05990 0.04508 -3.13128 0.03242 0.03304 -3.07263 2.99282 -0.11285 -3.10656 0.01246 -0.00577 3.13820 -3.12677 0.00705 -0.00403 3.13520 0.01460 -3.11934 3.10259 -0.03134 3.08001 -0.05395 -0.04459 3.10464 -3.06850 0.11817 0.05605 -3.04046 0.99805 -1.06729 -3.13548 -3.12811 1.08973 -0.97846 -1.10991 3.10794 1.03975 1.35829 -0.77824 -2.85489 -2.84944 1.29722 -0.77943 -0.84068 -2.97721 1.22933 0.04000 -3.10336 3.11677 -0.02659 -0.02834 3.03193 -3.10275 -0.04247 -0.60015 2.50826 2.47236 -0.70241 -0.00317 3.14022 3.13097 -0.00884 -0.02028 -3.08194 3.07754 0.01588 -0.09418 3.00896 3.08074 -0.09931 -0.06708 3.09722 3.10919 -0.00970 -3.10850 0.02533 -0.00067 3.13316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000044 0.009179 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.137257e-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 R46 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 22 22 25 16 38 17 39 10 11 12 20 22 21 23 21 40 41 23 25 24 25 24 43 44 14 15 16 26 27 17 28 29 18 19 20 18 30 19 31 32 33 34 35 36 37 21 23 24 42 1.4599 1.0029 1.4818 0.9876 1.4064 1.4797 1.4808 1.3508 1.378 1.3551 1.3779 1.3795 1.0193 1.0166 1.3873 1.3534 1.3648 1.3772 1.367 1.0173 1.0195 1.4346 1.433 1.5494 1.1051 1.1017 1.5314 1.1076 1.1112 1.4231 1.4225 1.4811 1.401 1.093 1.4062 1.0925 1.1038 1.1143 1.109 1.1078 1.095 1.0964 1.4739 1.4384 1.447 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 17 10 10 11 20 21 21 21 40 23 24 24 24 43 3 3 14 3 3 3 16 16 26 3 3 3 17 17 28 18 18 19 10 10 18 10 10 19 1 1 1 11 11 32 2 2 2 12 12 34 13 13 14 13 13 15 4 4 13 5 5 6 4 4 23 5 5 7 8 8 9 7 7 8 1 2 3 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 38 39 11 12 12 22 23 40 41 41 25 25 43 44 44 14 15 15 16 26 27 26 27 27 17 28 29 28 29 29 19 20 20 18 30 30 19 31 31 11 32 33 32 33 33 12 34 35 34 35 35 14 36 36 15 37 37 13 21 21 6 20 20 23 24 24 7 22 22 9 22 22 8 42 42 108.9237 111.0364 119.9508 118.0149 118.7651 118.4695 117.6674 116.9612 121.5351 120.6604 115.1391 116.0641 119.3644 118.4028 122.1576 121.5999 121.8226 116.5696 114.0692 109.7135 108.293 109.7765 108.4596 106.2138 115.9112 107.7083 111.2556 105.3004 108.5153 107.6995 116.8853 119.8202 123.1837 121.372 120.5434 118.083 121.3971 120.7816 117.7735 112.3753 105.972 111.2741 110.7494 108.1044 108.3069 109.9916 110.4062 109.0275 110.88 107.5427 108.9218 121.9499 118.3065 119.7435 121.7271 119.939 118.1751 118.1914 118.6749 123.107 115.9609 122.8719 121.1341 122.5274 120.0167 117.4264 118.9237 119.544 121.5181 119.5877 120.9536 119.4571 128.895 116.1233 114.9817 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 38 38 38 39 39 39 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 22 22 20 20 23 23 21 21 40 40 41 41 25 25 23 23 25 25 24 24 43 43 44 44 3 3 15 15 3 3 14 14 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 19 19 20 20 18 18 20 20 18 18 19 19 10 10 30 30 10 10 31 31 4 4 13 13 4 4 24 24 4 4 23 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 22 16 16 16 17 17 17 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 20 20 22 22 21 21 23 23 21 21 21 21 23 23 25 25 24 24 25 25 24 24 24 24 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 11 32 33 12 34 35 14 15 14 15 16 26 27 16 26 27 17 28 29 17 28 29 13 21 23 24 6 20 7 22 5 20 5 20 5 22 8 42 9 22 7 42 8 22 8 22 18 30 18 30 19 31 19 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 36 14 36 15 37 15 37 4 21 4 21 13 36 13 36 13 37 13 37 5 6 5 6 5 7 5 7 8 9 8 38.4062 159.493 -82.9873 168.8121 -68.5041 51.1184 18.0614 -162.9972 177.3981 -3.6606 75.4871 -48.1338 -163.6551 -83.696 152.6831 37.1618 164.8233 47.237 -70.5799 -35.5902 -153.1765 89.0066 -178.4703 3.3509 1.0214 178.994 -175.3488 2.5778 -179.4621 1.8902 1.9087 -176.057 171.4565 -6.5091 -177.9595 0.6604 -0.2878 179.7776 -179.1479 0.3997 -0.2453 179.6899 0.8415 -178.713 177.7559 -1.7986 176.4533 -3.0915 -2.541 177.9142 -175.7899 6.7815 3.2019 -174.2267 57.0338 -61.2716 -179.7775 -179.3793 62.3152 -56.1907 -63.7312 177.9634 59.4574 77.8606 -44.5435 -163.5288 -163.2251 74.3708 -44.6145 -48.1364 -170.5405 70.4742 2.2901 -177.83 178.5852 -1.5349 -1.6181 173.7166 -177.7773 -2.4426 -34.3738 143.7186 141.6775 -40.23 -0.1901 179.9317 179.3655 -0.5127 -1.1622 -176.5761 176.341 0.9271 -5.4149 172.4072 176.5014 -5.6765 -3.8828 177.5057 178.095 -0.5165 -178.121 1.4272 -0.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 322.2168999999998 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0.75578 1.00166 0.96583 1.17930 0.16880 0.19545 0.51430 1.15976 0.83029 0.88962 0.73880 0.95861 1.10158 0.86892 0.00440 0.15496 0.29295 1.15972 0.83039 0.88348 0.73217 0.96676 1.08026 0.89051 0.02884 0.17168 0.31546 1.15905 0.83134 0.82286 0.72932 1.00992 0.96921 1.18311 0.18551 0.19327 0.51738 1.17440 0.81402 0.76726 0.31853 0.83711 0.81919 0.91790 -0.11967 0.12573 -0.15130 1.17431 0.81418 0.73080 0.66110 0.91802 0.85429 0.86444 0.24187 0.08798 0.14625 1.17430 0.81416 0.73046 0.64635 0.87485 0.94880 0.81584 0.07604 0.18575 0.08638 1.17423 0.81386 0.74608 0.43881 0.90202 0.84737 0.89924 -0.11143 0.14133 -0.15553 1.17428 0.81404 0.74574 0.52433 0.92728 0.83131 0.89455 0.06316 0.24420 0.14493 1.17428 0.81405 0.74523 0.52712 0.92907 0.82196 0.90021 0.10930 0.23421 0.12659 1.17439 0.81426 0.74629 0.58508 0.84506 0.90059 0.85132 0.14786 0.10046 0.13937 1.17440 0.81421 0.74676 0.61333 0.78962 0.82659 0.97633 0.06864 0.08891 0.28001 1.17438 0.81391 0.75229 0.55822 0.93272 0.78741 0.90111 0.12288 0.20925 0.17588 1.17436 0.81394 0.75061 0.55469 0.93105 0.79530 0.90138 0.08502 0.23304 0.17941 1.17430 0.81388 0.76119 0.43375 0.92862 0.87374 0.79602 -0.10734 0.14337 0.25875 1.17444 0.81403 0.77395 0.33336 0.88636 0.87721 0.77251 0.03891 0.09979 0.19583 1.17421 0.81409 0.75477 0.36436 0.85843 0.91746 0.85554 0.07033 0.04219 0.24122 1.17437 0.81409 0.77453 0.33357 0.89180 0.88817 0.78253 -0.01928 0.21760 0.21258 1.17444 0.81399 0.77777 0.28624 0.89494 0.88042 0.76143 0.02529 0.08276 0.18134 1.17449 0.81421 0.78287 0.48623 0.96602 0.84461 0.73807 0.15602 0.20955 0.21130 0.51200 0.27143 0.50917 0.22264 0.51416 0.29358 0.50036 0.22869 0.52018 0.25639 0.52019 0.26718 0.51371 0.25233 0.51699 0.28387 0.51170 0.24342 0.51817 0.26240 0.51659 0.23245 0.51677 0.22657 0.47409 0.17570 0.48940 0.15387 0.49088 0.18084 0.49554 0.17471 0.51127 0.24965 0.49153 0.17666 0.48968 0.16731 -8.6365 0.3438 0.2033 8.6457 -173.2436 -138.1277 -137.8574 -19.2405 -5.8046 4.0539 -23.5007 11.6152 11.8855 -19.2405 -5.8046 4.0539 -258.7672 6.6364 4.9512 42.5939 -12.0637 61.9646 -38.5527 3.8018 -5.7682 -30.1113 -16808.7946 -1518.6747 -553.0795 -201.5962 -398.9815 -99.0080 -114.7298 11.4054 -37.7207 -3247.2763 -2491.2045 -415.3534 102.3432 51.6462 57.7227 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 0 322.2168999999998 AuxInfo=1/0/N:18,19,14,15,11,12,16,17,25,13,10,20,22,24,21,23,9,6,8,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44OONN2N2NN2N2NC3CCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;;s10;s10;s1s11;s2s12;s13s14;s13s15;s4s13;s5s6s20;s4;s5s7s22;s8s9s22;s7s8;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s18;s19;s1;s2;s6;s6;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734989 0.000000 2.999852 3.184679 0.000000 8.040197 9.561899 6.511333 0.000000 10.026846 11.077619 8.058496 2.860070 0.000000 8.862501 9.430280 6.533048 3.689458 2.318624 0.000000 11.623911 13.009221 9.966534 3.732294 2.381577 4.699267 0.000000 11.379878 13.157674 10.160116 3.693396 4.190947 6.302475 2.463520 0.000000 9.490583 11.456718 8.568529 2.808745 4.861417 6.367013 4.198876 2.360917 0.000000 3.825468 4.526587 1.406412 5.132644 6.674927 5.269676 8.560483 8.801882 7.314284 0.000000 2.500773 3.023447 1.479654 7.152468 9.043219 7.717617 10.775749 10.670620 8.845393 2.499055 0.000000 3.164226 2.468238 1.480765 7.491981 8.719970 6.985228 10.756078 11.155943 9.698467 2.475283 2.547698 0.000000 6.289927 7.386957 4.305972 2.430714 3.842387 2.999147 5.662175 6.105877 5.051377 2.900947 5.214632 5.173052 0.000000 4.458181 5.568806 2.480044 4.285977 6.236905 5.221920 7.887029 7.855144 6.214699 1.434629 2.924005 3.812708 2.469413 0.000000 4.667016 5.228248 2.481266 4.832998 5.878612 4.295766 7.915944 8.479990 7.301806 1.432955 3.811273 2.860057 2.470817 2.439373 0.000000 1.459880 3.348838 2.541631 7.312129 9.468870 8.399307 11.001741 10.643762 8.667139 3.246407 1.549368 3.355377 5.657586 3.494356 4.420879 0.000000 3.520786 1.481757 2.553328 8.936382 10.165543 8.348944 12.228640 12.608479 11.084110 3.826106 2.977382 1.531358 6.616569 5.024307 4.355019 3.834491 0.000000 5.648295 6.888011 3.760456 2.916612 4.948819 4.262406 6.503092 6.504962 5.014316 2.472541 4.321648 4.946773 1.423118 1.400953 2.806733 4.752773 6.267955 0.000000 5.823976 6.623765 3.765807 3.668221 4.484590 3.055289 6.533349 7.241686 6.306186 2.475959 4.966747 4.265474 1.422524 2.809313 1.406223 5.474788 5.752645 2.424819 0.000000 7.652170 8.858003 5.786486 1.350767 2.485342 2.485573 4.182030 4.791273 4.159141 4.381290 6.651037 6.625257 1.481071 3.812331 3.842738 7.013335 8.079705 2.512988 2.554099 0.000000 8.799601 9.746781 6.728267 2.430571 1.355108 1.379504 3.605683 4.967178 5.015066 5.356889 7.754459 7.380612 2.598218 5.008862 4.553650 8.248622 8.816472 3.803869 3.176447 1.473925 0.000000 9.374422 10.922908 7.874736 1.377993 2.433478 4.093012 2.465680 2.447033 2.430641 6.487153 8.528734 8.817250 3.696275 5.653355 6.090287 8.665457 10.274389 4.271014 4.829099 2.344784 2.717108 0.000000 10.298971 11.633434 8.581278 2.469661 1.377858 3.577478 1.387260 2.813485 3.718080 7.175520 9.405427 9.381937 4.276084 6.522878 6.550537 9.669882 10.849438 5.148330 5.178428 2.795495 2.338544 1.438353 0.000000 10.045867 11.823351 8.831676 2.446944 3.730399 5.537113 2.831906 1.364815 1.367029 7.488715 9.311623 9.862268 4.876765 6.513462 7.246723 9.285744 11.300469 5.181535 6.072117 3.673398 4.162509 1.446976 2.465744 0.000000 12.012323 13.608893 10.573953 4.091568 3.580283 5.867397 1.353407 1.377169 3.588875 9.178769 11.241204 11.464488 6.335285 8.362298 8.676546 11.336100 12.937479 6.973559 7.342271 4.893448 4.651190 2.714171 2.313312 2.326156 0.000000 3.443373 4.020997 2.124550 6.847127 8.830448 7.619340 10.477610 10.279664 8.419147 2.720469 1.105085 3.427230 5.075482 2.634018 4.143020 2.186411 3.865668 3.978917 5.101960 6.437533 7.579285 8.200755 9.125148 8.925239 10.891088 0.000000 2.772626 2.365111 2.103879 8.204020 9.986935 8.525569 11.790912 11.745078 9.931809 3.378465 1.101657 2.656398 6.188219 3.940906 4.583669 2.166819 2.466689 5.340635 5.832689 7.642098 8.674919 9.579019 10.413756 10.388437 12.292224 1.764858 0.000000 4.236382 3.370315 2.101725 7.375060 8.251499 6.338137 10.409079 11.046833 9.788478 2.649099 3.411418 1.107620 4.968067 4.043270 2.587090 4.363667 2.113539 4.983864 3.906294 6.356977 6.912179 8.644312 9.049699 9.800618 11.225812 4.108875 3.542286 0.000000 2.779865 2.608989 2.149493 7.553691 8.820101 7.202334 10.783934 11.137633 9.677672 2.869123 3.073353 1.111157 5.340548 4.198060 3.000989 3.378492 2.158803 5.232604 4.345536 6.741718 7.521193 8.854889 9.434355 9.859532 11.461888 4.060888 3.292369 1.791604 0.000000 4.351228 5.543588 2.739642 4.921749 7.080607 6.194458 8.574408 8.302442 6.473838 2.201454 2.599575 4.207007 3.440605 1.092959 3.444121 3.121670 5.185843 2.144491 3.901637 4.657385 5.912203 6.257672 7.245415 6.950940 8.932389 1.982384 3.592357 4.621685 4.659809 0.000000 4.700016 4.912446 2.748484 5.746677 6.508435 4.766125 8.614634 9.323595 8.240920 2.202064 4.180379 2.519075 3.438895 3.443850 1.092452 4.765872 3.969054 3.896597 2.145370 4.697016 5.213880 6.941967 7.283395 8.132278 9.442483 4.724818 4.774191 2.043098 2.486975 4.373282 0.000000 2.058292 4.298596 2.832234 6.417708 8.711038 7.854146 10.110911 9.645204 7.639183 3.035003 2.197915 3.818135 4.984456 2.998066 4.126654 1.103841 4.620421 4.068113 4.963711 6.245245 7.553789 7.744625 8.808334 8.294595 10.380386 2.550623 3.090987 4.705427 3.725382 2.693483 4.628920 0.000000 2.133858 3.809503 3.471913 8.020283 10.314666 9.331421 11.745302 11.217143 9.127779 4.213170 2.171445 4.298358 6.526382 4.242513 5.469213 1.114292 4.506890 5.479217 6.478327 7.835721 9.122975 9.352926 10.434678 9.861620 11.995567 2.475535 2.475167 5.322906 4.390429 3.622227 5.855627 1.798003 0.000000 4.163584 2.138092 2.739387 9.098900 10.316896 8.464254 12.394941 12.776763 11.246460 4.015893 2.969194 2.187586 6.783045 5.050429 4.708810 4.135233 1.109007 6.318412 6.052254 8.240221 8.962237 10.436848 11.011574 11.465434 13.106835 3.607064 2.272414 2.557751 3.087666 5.087736 4.487210 4.962222 4.657942 0.000000 4.339869 2.119722 3.449623 9.566248 10.552902 8.618416 12.695498 13.239678 11.835464 4.569499 4.062369 2.143600 7.193522 5.873542 4.807987 4.849022 1.107823 7.025594 6.171560 8.616222 9.214686 10.868381 11.332922 11.963004 13.480764 4.944859 3.568604 2.303377 2.530231 6.154230 4.196915 5.589309 5.549982 1.803877 0.000000 6.326345 7.717024 4.641331 2.634707 4.984673 4.731736 6.211271 5.911390 4.279255 3.460541 4.956939 5.925335 2.168466 2.164236 3.901578 5.289803 7.178023 1.095024 3.416052 2.698186 4.039424 3.887067 4.934859 4.584801 6.514264 4.428499 5.979128 6.019271 6.227665 2.458779 4.990836 4.532633 5.853819 7.155458 7.994626 0.000000 6.559663 7.262964 4.632371 3.985352 4.171813 2.647835 6.297245 7.294097 6.664098 3.452708 5.918691 4.867826 2.186850 3.902986 2.152995 6.380922 6.342904 3.426379 1.096363 2.795733 2.967746 4.934849 5.021485 6.247223 7.222326 6.138618 6.732181 4.363776 4.823752 4.995094 2.432999 5.876776 7.422895 6.724013 6.600314 4.332588 0.000000 1.002863 1.773859 3.000911 8.709913 10.543169 9.195988 12.265012 12.151859 10.315576 4.100606 2.542188 2.827928 6.787438 4.915310 4.916164 2.021534 2.779391 6.186461 6.196330 8.206205 9.270337 10.061811 10.916919 10.813096 12.726512 3.583980 2.420469 3.923065 2.558096 4.819374 4.801823 2.876697 2.555614 3.454574 3.560405 6.926176 6.901280 0.000000 3.543032 0.987568 4.104947 10.534122 12.010157 10.304544 13.970716 14.137257 12.427581 5.469521 3.859187 3.330431 8.339474 6.499784 6.152838 4.179362 2.054618 7.833305 7.555551 9.813466 10.672681 11.896018 12.592867 12.801430 14.583698 4.777833 3.033852 4.106698 3.489582 6.424924 5.782554 5.183198 4.470036 2.483808 2.358650 8.648929 8.167982 2.542961 0.000000 9.813483 10.265722 7.439904 4.476811 2.454743 1.019322 4.718773 6.630392 7.011567 6.220074 8.660157 7.804331 4.017206 6.216699 5.197753 9.382879 9.125745 5.264526 4.007672 3.388742 2.053561 4.635696 3.825446 6.044218 5.993833 8.565718 9.429485 7.076892 8.027759 7.179507 5.558628 8.859597 10.322937 9.225171 9.316981 5.686968 3.469038 10.112775 11.113532 0.000000 8.155278 8.538861 5.684364 4.029421 3.255050 1.016622 5.621596 7.036007 6.810827 4.496331 6.915968 6.089138 2.680940 4.604139 3.525509 7.702821 7.408230 3.856570 2.467686 2.704951 2.098465 4.704329 4.418858 6.140122 6.727670 6.852181 7.664759 5.399625 6.383453 5.592877 3.968278 7.256727 8.646215 7.492051 7.667399 4.491447 2.204056 8.414910 9.390598 1.769017 0.000000 13.083748 14.696656 11.666488 5.186595 4.457219 6.772690 2.082521 2.090564 4.446590 10.269917 12.335386 12.543490 7.418380 9.456264 9.743515 12.416660 14.020280 8.066549 8.396358 5.967044 5.625677 3.809378 3.300778 3.297596 1.095328 11.978693 13.387029 12.288030 12.528973 10.016223 10.486188 11.451153 13.066667 14.191779 14.549215 7.590251 8.225414 13.806307 15.671946 6.789299 7.675254 0.000000 10.151145 12.226825 9.409385 3.825683 5.754984 7.361433 4.780774 2.557481 1.017277 8.198389 9.589478 10.565415 6.041796 7.062764 8.246304 9.316922 11.928133 5.924188 7.289437 5.175974 6.000982 3.354116 4.528742 2.065784 3.920142 9.140036 10.672941 10.707832 10.520289 7.230182 9.183853 8.270770 9.698707 12.092327 12.707804 5.137326 7.651264 11.011442 13.191216 7.975849 7.824120 4.590682 0.000000 8.504530 10.485220 7.631060 2.424472 4.951189 6.110561 4.768394 3.274092 1.019479 6.416786 7.854718 8.792608 4.368953 5.288521 6.510892 7.656069 10.152525 4.163585 5.630265 3.726470 4.824170 2.589354 4.013185 2.057654 4.382459 7.434646 8.941873 8.940908 8.780924 5.507296 7.474452 6.630800 8.108760 10.314465 10.933832 3.424341 6.108149 9.329537 11.451744 6.866919 6.414613 5.322565 1.782744 0.000000 0.5896042 0.0801728 0.0725501 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= 270 270 270 270 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 13912 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.39D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1152.96082937523 -1153.08717884609 -0.126349470855 -1153.27149926499 -0.184320418899 -1153.27806232518 -0.006563060195 -1153.30825536855 -0.030193043365 -1153.31416109369 -0.005905725146 -1153.31455907825 -0.000397984561 -1153.31460376777 -0.000044689516 -1153.31461023371 -0.000006465936 -1153.31453665380 0.000073579904 -1153.31453601272 0.000000641081 -1153.31453712441 -0.000001111689 -1153.31453729265 -0.000000168238 -1153.31453732969 -0.000000037042 -1153.31453733105 -0.000000001359 -1153.31453733119 -0.000000000136 -1153.31453733122 -0.000000000029 -1153.31453733122 -0.000000000007 -1153.31453733 18 1.148453401768e+03 -6.821174213785e+03 2.453705743396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39784944e+00 1.35253874e-01 8.00014324e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018994488 -0.007419948 0.018078245 -0.026201793 -0.014232287 -0.008095152 0.000851147 -0.015061443 0.009249429 0.012161632 -0.017275143 -0.000731158 0.002812775 -0.000822973 0.001227664 0.000794767 -0.006073624 -0.006265194 0.001990304 0.010092382 -0.001100319 -0.000556293 -0.004605711 0.000387274 -0.003156906 0.006001649 0.000073493 -0.016185664 0.006856647 -0.003659325 0.000659832 0.011726747 -0.011403027 0.008835300 0.010919607 0.004248772 0.010447204 0.000417374 -0.000616099 -0.004451807 -0.003742296 -0.004497519 -0.005060278 0.000818008 0.005959707 0.006183162 -0.005847171 -0.003238250 0.004687192 0.008030569 -0.001451237 0.003432338 -0.003923055 -0.004563234 0.002888610 0.005608476 0.004144469 -0.003788373 0.020771332 -0.000633919 0.006016417 -0.002813865 0.006278480 0.005089432 -0.002824283 -0.000406143 -0.000633102 -0.003588127 -0.000615600 0.008343817 0.001560925 -0.000335549 -0.004781830 -0.003269845 0.000484094 -0.004777072 0.000385394 0.006363308 0.006644949 -0.004744126 0.000334545 -0.007560982 -0.002686903 -0.009063478 0.001073975 0.005805647 -0.002534753 0.000900265 -0.001533116 -0.001735063 0.003624967 0.000913895 0.001357198 0.002962031 0.002803550 -0.007329929 0.004685989 0.000635786 -0.007221702 0.007239969 0.001197086 0.006249391 0.002152525 0.003694770 0.002036802 0.001688719 -0.000826591 -0.001696500 0.001097757 0.001278714 0.001996221 0.001506773 0.002244863 -0.000343758 -0.002249474 -0.001958763 0.006597884 0.007900186 0.003363996 0.001511248 -0.011194204 -0.002236750 0.001462229 -0.006802554 0.000256634 -0.000117375 0.008997787 -0.003729336 0.000297003 -0.009275000 0.003831304 -0.000683175 0.026201793 0.006648217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.33822920108 -1153.33824899742 -0.000019796344 -1153.33824803679 0.000000960630 -1153.33824946138 -0.000001424592 -1153.33824949636 -0.000000034975 -1153.33824953334 -0.000000036988 -1153.33824953456 -0.000000001218 -1153.33824953468 -0.000000000120 -1153.33824953469 -0.000000000002 -1153.33824953 9 1.147974421926e+03 -6.812122481680e+03 2.449665881393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808811 -18.735345 -14.035736 -14.020905 -14.015899 -14.013635 -13.993949 -13.984657 -13.978025 -9.991841 -9.987858 -9.983577 -9.965473 -9.958926 -9.957666 -9.955775 -9.947534 -9.941828 -9.940906 -9.939311 -9.916980 -9.915986 -9.910996 -9.910640 -9.909461 -0.971395 -0.919008 -0.909235 -0.889807 -0.877799 -0.857547 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85953 0.94229 0.90251 1.13009 1.25367 1.06562 0.32969 0.46089 0.37167 1.13229 0.85963 0.93457 0.91190 1.00517 1.09704 1.35081 0.25870 0.41246 0.54689 1.15914 0.83111 0.81045 0.73725 0.93683 1.06665 1.07551 0.05880 0.24524 0.22922 1.15971 0.83030 0.87926 0.77070 0.98519 1.09055 0.85701 -0.01134 0.20927 0.28055 1.15971 0.83033 0.88360 0.74984 0.96088 1.08522 0.89215 -0.08226 0.21530 0.29027 1.15907 0.83129 0.81990 0.75570 1.00490 0.96379 1.18183 0.19773 0.21025 0.51040 1.15981 0.83024 0.89314 0.74822 0.96278 1.06494 0.88897 0.02245 0.14050 0.29184 1.15973 0.83037 0.88505 0.73326 0.96437 1.07035 0.90139 0.01902 0.19288 0.29460 1.15906 0.83133 0.82203 0.73759 1.00491 0.98179 1.16826 0.19014 0.21228 0.49769 1.17441 0.81407 0.76642 0.32555 0.83584 0.84911 0.88078 -0.10897 0.06281 -0.05671 1.17431 0.81421 0.73249 0.66089 0.92562 0.83122 0.88663 0.21336 0.07734 0.16197 1.17428 0.81423 0.73219 0.62707 0.85707 0.91195 0.88103 0.03971 0.15878 0.14904 1.17428 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0.83869 0.74606 0.16278 0.21204 0.21383 0.51509 0.27211 0.51657 0.22439 0.51335 0.27643 0.50630 0.23700 0.51817 0.26024 0.51907 0.24580 0.51584 0.25623 0.51392 0.30266 0.51223 0.26950 0.51446 0.26681 0.51360 0.23542 0.51631 0.21163 0.46422 0.15645 0.48122 0.14306 0.48587 0.18015 0.48916 0.16803 0.51626 0.24292 0.48753 0.18278 0.48284 0.17108 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 44 O O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.448269 -0.509461 -0.150204 -0.051202 0.014965 -0.634851 -0.002867 -0.051024 -0.605079 0.456689 -0.478044 -0.345346 0.326355 -0.358210 -0.384121 -0.289538 -0.364094 -0.414193 -0.438535 -0.019524 0.050939 -0.084702 -0.062163 0.120451 -0.393241 0.212798 0.259039 0.210220 0.256698 0.221592 0.235125 0.227930 0.183415 0.218273 0.218733 0.250977 0.272054 0.379331 0.375719 0.333971 0.342807 0.240813 0.329696 0.346076 0.00000 -4.90454061e+00 1.07232988e+00 -1.00871191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.4661 2.7256 -2.5639 13.0156 -138.0434 -134.9920 -147.9265 -29.4534 3.1468 12.6392 2.2772 5.3286 -7.6058 -29.4534 3.1468 12.6392 -697.6728 33.0770 -18.0746 21.2961 92.8862 -56.1819 2.7668 7.2346 -23.0624 -45.6885 -13147.7842 -1651.7213 -530.4029 -846.8821 128.0240 -34.1899 -89.0782 141.3328 -197.6685 -3150.5002 -2791.5833 -427.8255 99.3225 47.2421 5.5161 0 -1153.3382495 7.796E-9 2.96E-5 1.6930523,3.9617013,-5.6547536,-21.8978742,2.3395384,9.3969527 C01 [X(C16H19N7O2)] -4.9045406 1.0723299 -1.0087119 @ -0.000018616 -0.000122107 -0.000084031 -0.000072179 0.000083047 -0.000025265 -0.000039138 0.000007682 0.000081163 -0.000026235 -0.000010842 0.000023641 0.000013855 -0.000012147 0.000041781 -0.000011300 0.000000020 -0.000013335 0.000002021 0.000000955 0.000041400 0.000001992 0.000014717 -0.000009158 -0.000001505 -0.000003428 0.000003291 -0.000027234 0.000044014 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0.000009077 -0.000004495 0.000060941 -0.000010636 -0.000010467 -0.000007826 -0.000035411 0.000001457 0.000003344 -0.000006634 0.000009891 -0.000005975 -0.000008914 0.000017061 0.000000739 0.000001914 -0.000004192 0.000002674 0.000004708 -0.000006563 -0.000006546 0.000005778 -0.000002549 322.2168999999998 AuxInfo=1/0/N:18,19,14,15,11,12,16,17,25,13,10,20,22,24,21,23,9,6,8,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44OONN2N2NN2N2NC3CCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;;s10;s10;s1s11;s2s12;s13s14;s13s15;s4s13;s5s6s20;s4;s5s7s22;s8s9s22;s7s8;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s18;s19;s1;s2;s6;s6;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000270704 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H19N7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2168999999998 0 1 AuxInfo=1/0/N:18,19,14,15,11,12,16,17,25,13,10,20,22,24,21,23,9,6,8,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44OONN2N2NN2N2NC3CCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;;s10;s10;s1s11;s2s12;s13s14;s13s15;s4s13;s5s6s20;s4;s5s7s22;s8s9s22;s7s8;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s18;s19;s1;s2;s6;s6;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20561.inp" -scrdir="/scratch/" chk=000270704-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 000270704 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 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000056 0.078129 0.026108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.027883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2061.1439139875 288 676 288 90 90 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 44 44 44 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 0 322.2168999999998 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7.152468 9.043219 7.717617 10.775750 10.670621 8.845393 2.499055 0.000000 3.164226 2.468237 1.480765 7.491981 8.719970 6.985229 10.756079 11.155944 9.698467 2.475283 2.547697 0.000000 6.289927 7.386956 4.305972 2.430714 3.842387 2.999147 5.662175 6.105877 5.051376 2.900947 5.214632 5.173052 0.000000 4.458180 5.568806 2.480044 4.285978 6.236905 5.221921 7.887030 7.855144 6.214698 1.434629 2.924005 3.812708 2.469413 0.000000 4.667016 5.228249 2.481267 4.832998 5.878611 4.295766 7.915944 8.479990 7.301806 1.432956 3.811273 2.860058 2.470817 2.439373 0.000000 1.459880 3.348839 2.541631 7.312129 9.468870 8.399308 11.001741 10.643762 8.667139 3.246407 1.549369 3.355378 5.657586 3.494356 4.420880 0.000000 3.520786 1.481757 2.553328 8.936382 10.165543 8.348944 12.228641 12.608479 11.084109 3.826106 2.977382 1.531358 6.616569 5.024307 4.355019 3.834491 0.000000 5.648294 6.888011 3.760456 2.916612 4.948819 4.262406 6.503093 6.504963 5.014316 2.472541 4.321648 4.946773 1.423118 1.400954 2.806732 4.752773 6.267954 0.000000 5.823976 6.623765 3.765807 3.668221 4.484591 3.055289 6.533350 7.241687 6.306186 2.475960 4.966747 4.265475 1.422525 2.809314 1.406222 5.474789 5.752645 2.424820 0.000000 7.652170 8.858003 5.786486 1.350768 2.485342 2.485573 4.182031 4.791274 4.159141 4.381290 6.651037 6.625258 1.481071 3.812332 3.842738 7.013335 8.079705 2.512989 2.554099 0.000000 8.799601 9.746781 6.728267 2.430572 1.355108 1.379503 3.605683 4.967178 5.015066 5.356889 7.754459 7.380613 2.598219 5.008863 4.553650 8.248623 8.816472 3.803869 3.176448 1.473925 0.000000 9.374422 10.922909 7.874737 1.377994 2.433477 4.093012 2.465680 2.447033 2.430641 6.487153 8.528735 8.817251 3.696275 5.653355 6.090287 8.665458 10.274389 4.271014 4.829099 2.344784 2.717108 0.000000 10.298971 11.633434 8.581278 2.469661 1.377858 3.577478 1.387261 2.813485 3.718080 7.175520 9.405427 9.381938 4.276084 6.522878 6.550536 9.669883 10.849438 5.148330 5.178428 2.795495 2.338544 1.438353 0.000000 10.045867 11.823352 8.831676 2.446944 3.730399 5.537113 2.831907 1.364815 1.367029 7.488715 9.311624 9.862268 4.876766 6.513463 7.246724 9.285744 11.300470 5.181535 6.072118 3.673399 4.162510 1.446977 2.465744 0.000000 12.012323 13.608893 10.573953 4.091568 3.580283 5.867396 1.353406 1.377168 3.588875 9.178769 11.241204 11.464488 6.335285 8.362298 8.676546 11.336100 12.937478 6.973559 7.342271 4.893448 4.651189 2.714170 2.313312 2.326156 0.000000 3.443373 4.020997 2.124550 6.847127 8.830448 7.619340 10.477610 10.279664 8.419147 2.720469 1.105085 3.427230 5.075482 2.634018 4.143020 2.186411 3.865668 3.978917 5.101960 6.437533 7.579285 8.200755 9.125148 8.925239 10.891088 0.000000 2.772625 2.365111 2.103878 8.204019 9.986934 8.525569 11.790912 11.745078 9.931808 3.378464 1.101656 2.656398 6.188218 3.940906 4.583668 2.166819 2.466689 5.340635 5.832689 7.642098 8.674919 9.579019 10.413755 10.388437 12.292223 1.764858 0.000000 4.236382 3.370315 2.101725 7.375060 8.251499 6.338138 10.409080 11.046833 9.788478 2.649099 3.411418 1.107620 4.968067 4.043271 2.587091 4.363667 2.113538 4.983864 3.906294 6.356977 6.912179 8.644313 9.049699 9.800619 11.225812 4.108875 3.542286 0.000000 2.779866 2.608989 2.149492 7.553691 8.820101 7.202335 10.783935 11.137634 9.677671 2.869123 3.073352 1.111157 5.340548 4.198060 3.000990 3.378492 2.158803 5.232605 4.345536 6.741719 7.521193 8.854890 9.434355 9.859532 11.461888 4.060888 3.292369 1.791604 0.000000 4.351228 5.543588 2.739643 4.921749 7.080607 6.194458 8.574409 8.302442 6.473838 2.201454 2.599576 4.207007 3.440605 1.092959 3.444121 3.121670 5.185843 2.144491 3.901638 4.657385 5.912203 6.257672 7.245415 6.950940 8.932389 1.982384 3.592357 4.621685 4.659810 0.000000 4.700016 4.912446 2.748484 5.746676 6.508435 4.766125 8.614634 9.323595 8.240919 2.202064 4.180378 2.519076 3.438895 3.443850 1.092452 4.765873 3.969054 3.896597 2.145369 4.697015 5.213880 6.941967 7.283394 8.132278 9.442482 4.724819 4.774191 2.043099 2.486976 4.373282 0.000000 2.058291 4.298597 2.832234 6.417708 8.711038 7.854146 10.110911 9.645204 7.639182 3.035003 2.197916 3.818135 4.984456 2.998066 4.126654 1.103842 4.620422 4.068113 4.963711 6.245245 7.553789 7.744625 8.808334 8.294595 10.380385 2.550623 3.090987 4.705427 3.725383 2.693483 4.628920 0.000000 2.133858 3.809503 3.471912 8.020283 10.314666 9.331421 11.745303 11.217144 9.127779 4.213170 2.171445 4.298358 6.526382 4.242513 5.469213 1.114291 4.506890 5.479217 6.478327 7.835722 9.122975 9.352926 10.434678 9.861620 11.995567 2.475534 2.475166 5.322906 4.390429 3.622228 5.855627 1.798004 0.000000 4.163584 2.138092 2.739387 9.098900 10.316896 8.464254 12.394941 12.776763 11.246459 4.015893 2.969194 2.187586 6.783045 5.050429 4.708810 4.135233 1.109007 6.318412 6.052254 8.240221 8.962237 10.436849 11.011574 11.465434 13.106835 3.607064 2.272414 2.557751 3.087666 5.087736 4.487211 4.962222 4.657942 0.000000 4.339870 2.119723 3.449623 9.566248 10.552902 8.618417 12.695499 13.239679 11.835463 4.569500 4.062369 2.143600 7.193522 5.873543 4.807988 4.849023 1.107824 7.025594 6.171560 8.616222 9.214686 10.868382 11.332922 11.963005 13.480764 4.944860 3.568605 2.303377 2.530231 6.154231 4.196916 5.589310 5.549982 1.803877 0.000000 6.326344 7.717024 4.641331 2.634707 4.984673 4.731737 6.211271 5.911391 4.279254 3.460541 4.956940 5.925335 2.168466 2.164237 3.901578 5.289803 7.178023 1.095025 3.416053 2.698187 4.039424 3.887067 4.934860 4.584801 6.514264 4.428499 5.979128 6.019271 6.227665 2.458779 4.990836 4.532633 5.853819 7.155458 7.994627 0.000000 6.559663 7.262965 4.632371 3.985351 4.171812 2.647835 6.297245 7.294097 6.664098 3.452708 5.918691 4.867826 2.186850 3.902986 2.152995 6.380923 6.342904 3.426379 1.096363 2.795733 2.967746 4.934849 5.021485 6.247224 7.222325 6.138618 6.732181 4.363776 4.823753 4.995094 2.432999 5.876776 7.422895 6.724013 6.600314 4.332588 0.000000 1.002864 1.773859 3.000911 8.709913 10.543169 9.195988 12.265012 12.151860 10.315575 4.100606 2.542187 2.827928 6.787438 4.915309 4.916164 2.021534 2.779391 6.186460 6.196330 8.206205 9.270337 10.061811 10.916919 10.813096 12.726512 3.583979 2.420468 3.923065 2.558096 4.819374 4.801823 2.876697 2.555614 3.454574 3.560405 6.926176 6.901281 0.000000 3.543033 0.987568 4.104946 10.534122 12.010157 10.304544 13.970716 14.137257 12.427581 5.469521 3.859186 3.330430 8.339473 6.499784 6.152838 4.179362 2.054618 7.833305 7.555551 9.813466 10.672681 11.896018 12.592867 12.801431 14.583697 4.777833 3.033852 4.106697 3.489582 6.424924 5.782554 5.183199 4.470036 2.483807 2.358649 8.648929 8.167982 2.542961 0.000000 9.813483 10.265723 7.439904 4.476812 2.454744 1.019322 4.718774 6.630392 7.011567 6.220074 8.660158 7.804331 4.017207 6.216700 5.197752 9.382879 9.125745 5.264526 4.007672 3.388742 2.053562 4.635697 3.825447 6.044219 5.993832 8.565718 9.429485 7.076893 8.027760 7.179507 5.558628 8.859597 10.322937 9.225171 9.316981 5.686969 3.469038 10.112775 11.113532 0.000000 8.155279 8.538862 5.684365 4.029421 3.255050 1.016623 5.621596 7.036007 6.810827 4.496332 6.915968 6.089139 2.680940 4.604140 3.525509 7.702822 7.408231 3.856570 2.467687 2.704950 2.098465 4.704329 4.418858 6.140123 6.727669 6.852182 7.664759 5.399625 6.383454 5.592878 3.968278 7.256728 8.646216 7.492052 7.667400 4.491448 2.204056 8.414910 9.390598 1.769016 0.000000 13.083748 14.696656 11.666488 5.186595 4.457219 6.772689 2.082520 2.090564 4.446590 10.269917 12.335386 12.543490 7.418380 9.456264 9.743514 12.416659 14.020280 8.066549 8.396358 5.967044 5.625677 3.809378 3.300778 3.297595 1.095328 11.978693 13.387028 12.288030 12.528973 10.016222 10.486187 11.451152 13.066667 14.191779 14.549215 7.590251 8.225414 13.806306 15.671946 6.789299 7.675253 0.000000 10.151145 12.226825 9.409385 3.825682 5.754984 7.361433 4.780774 2.557481 1.017278 8.198388 9.589479 10.565415 6.041796 7.062764 8.246304 9.316922 11.928133 5.924188 7.289438 5.175974 6.000982 3.354116 4.528742 2.065784 3.920142 9.140036 10.672940 10.707832 10.520289 7.230182 9.183852 8.270769 9.698707 12.092327 12.707804 5.137326 7.651263 11.011442 13.191216 7.975849 7.824120 4.590682 0.000000 8.504529 10.485219 7.631059 2.424471 4.951189 6.110561 4.768395 3.274093 1.019479 6.416786 7.854718 8.792608 4.368953 5.288521 6.510891 7.656069 10.152524 4.163585 5.630265 3.726470 4.824170 2.589355 4.013186 2.057655 4.382459 7.434646 8.941872 8.940908 8.780924 5.507295 7.474451 6.630799 8.108759 10.314465 10.933832 3.424341 6.108149 9.329536 11.451743 6.866920 6.414613 5.322565 1.782744 0.000000 C16H19N7O2 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 0 322.2168999999998 AuxInfo=1/0/N:18,19,14,15,11,12,16,17,25,13,10,20,22,24,21,23,9,6,8,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2/rA:44OONN2N2NN2N2NC3CCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s3;s3;;s10;s10;s1s11;s2s12;s13s14;s13s15;s4s13;s5s6s20;s4;s5s7s22;s8s9s22;s7s8;s11;s11;s12;s12;s14;s15;s16;s16;s17;s17;s18;s19;s1;s2;s6;s6;s25;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5896042 0.0801727 0.0725501 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= 17766 NPrTT= 91533 LenC2= 13912 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.39D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1152.99499957064 -1153.11632835707 -0.121328786426 -1153.29398071048 -0.177652353405 -1153.30231925024 -0.008338539769 -1153.33159391559 -0.029274665349 -1153.33777786904 -0.006183953444 -1153.33810636251 -0.000328493472 -1153.33815107169 -0.000044709182 -1153.33815729630 -0.000006224604 -1153.33820353252 -0.000046236221 -1153.33820271849 0.000000814030 -1153.33820409327 -0.000001374781 -1153.33820426188 -0.000000168613 -1153.33820430263 -0.000000040752 -1153.33820430395 -0.000000001312 -1153.33820430410 -0.000000000154 -1153.33820430415 -0.000000000051 -1153.33820430414 0.000000000014 -1153.33820430 18 1.147974634458e+03 -6.812122822277e+03 2.449666069528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048334. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.60D+03 3.04D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.56D+02 2.60D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.60D+00 1.34D-01. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.60D-03 2.97D-03. 96 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.96D-07 5.96D-05. 15 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 6.02D-11 7.20D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.75D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 641 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.079 28.204 243.117 -13.321 12.413 125.536 868.715 81.457 538.687 -35.214 42.785 221.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4708.600S 2018-03-16T18:12:12.000+01:00 -18.80881 -18.73536 -14.03571 -14.02090 -14.01590 -14.01363 -13.99395 -13.98466 -13.97802 -9.99184 -9.98786 -9.98357 -9.96547 -9.95892 -9.95766 -9.95577 -9.94754 -9.94183 -9.94091 -9.93931 -9.91698 -9.91598 -9.91100 -9.91064 -9.90946 -0.97140 -0.91900 -0.90924 -0.88980 -0.87779 -0.85754 -0.84740 -0.81214 -0.77934 -0.77307 -0.72560 -0.71316 -0.69026 -0.68293 -0.65771 -0.61772 -0.60833 -0.59602 -0.57564 -0.57024 -0.55120 -0.53263 -0.52133 -0.51021 -0.50367 -0.50281 -0.49099 -0.46898 -0.46741 -0.45356 -0.44319 -0.42913 -0.42572 -0.42363 -0.41302 -0.41179 -0.40513 -0.40035 -0.39503 -0.38958 -0.37992 -0.37424 -0.36528 -0.35897 -0.35659 -0.34198 -0.33967 -0.33664 -0.32324 -0.31734 -0.30506 -0.29895 -0.27892 -0.26827 -0.26130 -0.25154 -0.24670 -0.23427 -0.23262 -0.20963 -0.20773 -0.20237 -0.19788 -0.17728 -0.17214 -0.09162 -0.05635 -0.04561 -0.02612 -0.01455 -0.00380 0.03976 0.05663 0.06162 0.07149 0.07329 0.07745 0.08409 0.09277 0.09772 0.10089 0.10359 0.11164 0.11700 0.11796 0.12328 0.12890 0.13198 0.14912 0.15174 0.15597 0.16040 0.16406 0.16553 0.17109 0.17871 0.18494 0.18748 0.19927 0.20154 0.20410 0.20569 0.21548 0.21695 0.23144 0.23766 0.23970 0.24528 0.25124 0.25405 0.25979 0.26716 0.27220 0.28045 0.28671 0.29059 0.29398 0.29635 0.30603 0.31178 0.31578 0.31861 0.32342 0.33106 0.33386 0.34202 0.34430 0.34836 0.35459 0.35675 0.35882 0.36565 0.37010 0.37398 0.37932 0.39061 0.39176 0.40148 0.40701 0.41988 0.42044 0.42254 0.42809 0.43259 0.43489 0.44026 0.44885 0.45189 0.45879 0.46556 0.47410 0.48641 0.48886 0.49560 0.50020 0.50894 0.51245 0.52280 0.54091 0.56017 0.56698 0.58700 0.58943 0.59877 0.60981 0.61268 0.61678 0.62416 0.63156 0.64790 0.65857 0.67011 0.67501 0.68618 0.68976 0.70511 0.71178 0.72214 0.72642 0.73543 0.74551 0.75668 0.76639 0.76737 0.80064 0.81041 0.81099 0.82211 0.83072 0.84254 0.86556 0.86844 0.87606 0.90269 0.90952 0.92369 0.93350 0.94835 0.95235 0.96306 0.97407 0.97583 0.99749 1.01310 1.03029 1.04159 1.04325 1.05440 1.05655 1.06780 1.08191 1.08906 1.10269 1.11464 1.11734 1.12697 1.13701 1.15140 1.15794 1.17457 1.19322 1.20466 1.21728 1.22922 1.29390 1.32706 1.33440 1.35815 1.38048 1.40998 1.46450 1.47645 1.49258 1.52731 1.57219 1.58525 1.61711 1.72799 22.29650 22.38713 22.47577 22.48802 22.49504 22.50380 22.56828 22.58115 22.58697 22.59395 22.61285 22.62699 22.68488 22.70111 22.73778 22.78931 31.46167 31.46869 31.53442 31.54740 31.55568 31.56903 31.59762 41.42633 41.53257 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 44 O O N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.448213 -0.509412 -0.150086 -0.051230 0.014971 -0.634808 -0.002823 -0.051002 -0.605066 0.456801 -0.478371 -0.345330 0.326247 -0.358101 -0.384180 -0.289490 -0.364188 -0.414157 -0.438635 -0.019165 0.050787 -0.084770 -0.062206 0.120426 -0.393247 0.212833 0.259149 0.210206 0.256672 0.221544 0.235134 0.227931 0.183395 0.218273 0.218736 0.250980 0.272042 0.379323 0.375711 0.333962 0.342786 0.240808 0.329693 0.346072 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 O O N N N N N N N C C C C C C C C C C C C C C C C -0.068890 -0.133701 -0.150086 -0.051230 0.014971 0.041939 -0.002823 -0.051002 0.070698 0.456801 -0.006389 0.121547 0.326247 -0.136556 -0.149046 0.121837 0.072822 -0.163177 -0.166593 -0.019165 0.050787 -0.084770 -0.062206 0.120426 -0.152440 0.00000 -4.90199189e+00 -6.77344085e-01 1.31754740e+00 4.79079048e+02 2.82042380e+01 2.43117181e+02 -1.33205354e+01 1.24132991e+01 1.25536150e+02 -4.9861 -2.6662 -0.0008 -0.0006 0.0002 8.3245 21.7829 28.3079 40.4619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7229 28.1569 40.4127 56.7867 67.4897 94.7033 114.1591 124.8947 139.6730 148.8910 171.2606 191.7687 197.3646 216.6728 235.2359 242.1546 250.7487 268.6777 305.1931 329.1541 341.2357 362.5149 393.2640 403.6537 416.9117 453.2712 463.6955 466.2742 469.1538 480.4300 510.7851 525.9763 532.4686 548.6631 560.2706 567.8984 587.4119 594.7389 612.0892 617.3312 637.7683 674.3005 696.0213 700.0385 710.8535 726.6669 766.8957 781.2296 807.6216 819.4982 826.1193 833.3563 856.5758 858.7773 892.9507 919.3666 942.4031 954.4167 966.5650 969.9921 982.0435 988.4496 1017.5222 1032.9252 1048.6567 1050.9435 1066.3521 1093.4062 1122.2204 1136.9788 1166.2029 1195.5910 1199.3905 1208.5000 1212.9734 1223.4296 1251.2517 1258.7696 1280.5318 1299.1743 1313.4779 1322.6311 1331.0388 1340.4266 1351.7162 1356.9678 1368.0323 1378.7515 1387.3329 1407.5525 1414.1351 1419.9571 1424.5472 1436.5630 1454.5472 1464.2755 1474.9722 1478.7328 1492.6476 1509.6311 1517.1153 1521.7213 1532.3564 1550.8547 1602.2927 1606.0076 1626.7469 2924.8367 2949.0851 2972.0172 3014.1077 3020.5293 3034.2638 3054.2811 3088.1231 3127.3464 3143.8115 3150.3738 3167.8545 3172.4566 3335.7542 3525.5261 3527.1876 3600.1523 3683.9960 3687.5278 6.0800 5.2817 5.6624 5.6365 4.0651 5.7382 4.6015 6.2648 4.0988 5.5926 4.2516 4.0142 3.4892 3.1858 3.4493 1.9323 2.3329 8.3515 2.9184 4.4163 3.5959 3.6527 4.6693 3.1220 2.8873 3.2158 2.7857 2.2868 3.0124 1.9160 2.3726 1.4968 4.6591 2.6169 4.2790 3.0617 1.5257 3.4802 1.0716 4.5043 6.3514 9.7450 8.4063 1.1373 4.0751 3.9113 7.7362 5.8991 1.3244 5.0912 2.4958 2.9034 6.4274 2.8626 1.9137 3.0695 1.4657 1.3699 1.4645 2.3203 2.8055 2.3269 2.6839 2.8699 2.7359 2.6290 1.9108 2.0981 3.9743 1.6371 1.7432 2.7834 1.3616 1.1492 1.1914 1.1729 3.8900 1.5898 6.3617 1.2250 2.1259 1.8340 4.2510 1.6772 1.3739 2.8123 2.9041 1.4980 1.3994 1.5553 4.9468 1.2767 2.5761 3.4781 3.1345 1.2332 1.0865 1.0858 1.1011 3.8076 3.2881 3.9449 4.1571 6.0184 1.8420 1.4430 5.9942 1.0701 1.0622 1.0581 1.0954 1.0666 1.1074 1.0928 1.0964 1.0892 1.0876 1.0916 1.0935 1.0939 1.0679 1.0439 1.0446 1.0668 1.1049 1.1052 0.0017 0.0025 0.0054 0.0107 0.0109 0.0303 0.0353 0.0576 0.0471 0.0730 0.0735 0.0870 0.0801 0.0881 0.1125 0.0668 0.0864 0.3552 0.1602 0.2819 0.2467 0.2828 0.4255 0.2997 0.2957 0.3893 0.3529 0.2929 0.3907 0.2606 0.3647 0.2440 0.7783 0.4641 0.7914 0.5818 0.3102 0.7253 0.2366 1.0114 1.5221 2.6106 2.3994 0.3284 1.2133 1.2169 2.6807 2.1212 0.5089 2.0145 1.0036 1.1880 2.7785 1.2438 0.8990 1.5286 0.7670 0.7352 0.8061 1.2862 1.5941 1.3395 1.6372 1.8041 1.7726 1.7108 1.2802 1.4779 2.9489 1.2469 1.3968 2.3442 1.1540 0.9889 1.0328 1.0343 3.5883 1.4842 6.1462 1.2182 2.1609 1.8903 4.4374 1.7755 1.4790 3.0510 3.2023 1.6778 1.5869 1.8155 5.8285 1.5167 3.0802 4.2291 3.9072 1.5578 1.3927 1.3989 1.4455 5.1126 4.4589 5.3821 5.7512 8.5284 2.7862 2.1929 9.3459 5.3937 5.4431 5.5066 5.8631 5.7333 6.0070 6.0064 6.1604 6.2763 6.3335 6.3831 6.4655 6.4863 7.0014 7.6448 7.6567 8.1464 8.8351 8.8545 0.6436 3.1421 1.0910 1.6381 3.5467 1.5140 3.7549 7.6377 5.5305 0.9987 6.0144 3.5795 35.0112 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