Gaussian 09 GINC-KIMIK2021 CBGUSER 000175691 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.22699999999975 0 1 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4160.inp" -scrdir="/scratch/" chk=000175691.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175691 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 23 23 13 16 24 44 24 17 23 22 25 25 27 22 40 41 26 27 26 42 43 27 45 46 12 13 28 29 14 30 31 32 33 24 34 35 17 18 19 20 21 22 20 36 21 37 38 39 25 26 1.4204 1.371 1.3588 0.981 1.2231 1.3408 1.3467 1.347 1.3383 1.3387 1.3462 1.4126 1.0123 1.0128 1.3454 1.3377 1.4191 1.0165 1.0164 1.4117 1.0106 1.0106 1.5342 1.5242 1.0971 1.0971 1.5293 1.0972 1.0972 1.0981 1.0964 1.5128 1.0958 1.0959 1.4464 1.3948 1.3949 1.3899 1.3899 1.3665 1.3949 1.0875 1.3949 1.0873 1.0857 1.0861 1.3964 1.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 13 24 17 22 25 22 22 40 26 26 26 42 27 27 45 12 12 12 13 13 28 11 11 11 14 14 30 1 1 1 11 11 32 12 12 12 24 24 34 17 17 18 1 1 20 4 4 15 15 15 20 15 15 21 16 16 18 16 16 19 5 5 7 4 4 25 2 2 3 5 5 6 8 8 9 6 6 8 1 2 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 44 23 25 27 40 41 41 27 42 43 43 45 46 46 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 24 34 35 34 35 35 18 19 19 20 21 21 15 22 22 20 36 36 21 37 37 18 38 38 19 39 39 7 17 17 25 26 26 3 14 14 6 23 23 9 23 23 8 10 10 116.8435 111.8656 117.1115 118.6804 117.4227 118.9488 116.6152 117.4895 114.1783 113.5284 113.53 111.2287 119.46 119.4601 121.0798 112.101 110.0005 110.0939 109.3596 109.2237 105.8662 112.4147 109.5251 109.4149 109.4238 109.3673 106.5206 109.9433 111.5704 108.9897 107.3218 109.806 109.1865 113.2628 109.6222 109.3245 107.814 107.9199 108.7933 119.9901 120.0046 120.0054 119.6454 119.6379 120.7168 114.7963 121.3175 123.8862 119.9942 120.8805 119.124 120.0012 120.9068 119.092 119.6473 122.6656 117.6616 119.6351 120.5772 119.7878 118.5592 121.4918 119.949 122.2611 121.7251 116.0139 123.0207 111.4173 125.5521 119.7509 119.1377 121.1114 117.4171 124.6507 117.9322 126.623 116.6252 116.7517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 16 16 16 13 13 44 44 23 23 17 17 25 25 22 22 27 27 25 25 40 40 41 41 27 27 26 26 42 42 43 43 45 45 46 46 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 34 34 35 35 18 18 19 19 17 17 19 19 17 17 18 18 1 1 21 21 1 1 20 20 4 4 15 15 15 15 36 36 15 15 37 37 4 4 26 26 4 4 25 25 1 1 1 1 1 2 2 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 13 13 13 16 16 24 24 17 17 23 23 22 22 25 25 25 25 27 27 22 22 22 22 26 26 27 27 26 26 26 26 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 32 33 20 21 3 14 15 22 25 26 7 17 6 23 5 23 8 10 5 17 5 17 9 23 6 10 8 23 8 23 6 8 6 8 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 24 34 35 24 34 35 24 34 35 2 3 2 3 2 3 4 22 4 22 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 5 7 5 7 16 38 16 38 16 39 16 39 5 6 5 6 8 9 8 9 -150.2006 -31.2516 89.3973 -29.9997 149.9862 0.4028 179.3132 -179.9984 -0.0031 0.0089 179.9975 179.9999 -0.0032 -179.9798 0.0086 179.9925 0.0043 0.005 -179.9927 -149.7435 30.2595 0.3906 -179.6064 -179.9871 -0.0056 -0.0044 179.9933 -115.8487 64.1685 115.811 -64.1717 -179.9821 0.02 -0.0145 179.9876 178.8827 -59.2505 57.1654 -59.2095 62.6573 179.0732 57.0827 178.9496 -64.6346 179.1721 57.6488 -60.9206 56.8987 -64.6245 176.806 -58.5314 179.9453 61.3759 -179.8559 -59.4051 59.7686 58.2197 178.6705 -62.1558 -58.1115 62.3393 -178.487 -176.2905 2.5866 62.2375 -118.8854 -55.1201 123.757 -90.0015 90.0034 89.9869 -90.0083 179.9909 0.4071 0.0026 -179.5812 -179.9865 0.0009 0.0018 179.9893 -179.9969 -1.8754 0.0174 178.1388 -179.9987 -0.004 -0.013 179.9818 0.0003 179.9972 179.9951 -0.0079 -0.0121 -178.2266 179.579 1.3645 0.0033 -179.9915 -179.9844 0.0208 -0.0119 179.9763 179.9989 -0.0129 -179.9754 0.006 0.0139 179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 14070 LenP2D= 43527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.21D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00358 0.00376 0.00434 0.00601 0.00639 0.01246 0.01313 0.01485 0.01544 0.01585 0.01721 0.01959 0.02049 0.02094 0.02123 0.02156 0.02169 0.02175 0.02184 0.02191 0.02211 0.02232 0.02234 0.02272 0.02294 0.02336 0.02372 0.02426 0.02539 0.02635 0.03029 0.03584 0.03653 0.03686 0.04026 0.04581 0.04758 0.04821 0.04891 0.05193 0.05521 0.05705 0.08181 0.08192 0.09530 0.11208 0.12055 0.12101 0.13212 0.13531 0.14873 0.15585 0.15935 0.15954 0.15999 0.16003 0.16018 0.16024 0.16047 0.16138 0.16490 0.21198 0.21722 0.21890 0.21927 0.22649 0.22877 0.23173 0.23809 0.24243 0.24665 0.24863 0.24937 0.24995 0.25015 0.25027 0.25052 0.25119 0.25496 0.25929 0.26574 0.29155 0.29457 0.29801 0.30214 0.30581 0.31556 0.33931 0.33975 0.33994 0.34007 0.34046 0.34117 0.34155 0.34182 0.35120 0.35140 0.35267 0.35492 0.37724 0.39533 0.41013 0.42186 0.43092 0.43448 0.44032 0.44537 0.45019 0.45391 0.45617 0.45870 0.45959 0.45975 0.46276 0.46902 0.47233 0.47442 0.49053 0.50086 0.51117 0.51303 0.51910 0.52798 0.53592 0.53921 0.54790 0.55941 0.56759 0.57221 0.58150 0.92720 RFO step: Lambda=-2.13250353D-08. 1 2 0.00083536 0.00000055 0.00000046 0.00000004 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 R47 R48 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 A76 A77 A78 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 D105 D106 D107 D108 2.78723 2.64805 2.65388 1.88195 2.36247 2.55556 2.59008 2.56389 2.60574 2.59698 2.57952 2.60964 1.92107 1.92599 2.55905 2.62574 2.58426 1.92152 1.92703 2.59862 1.91988 1.92082 2.91875 2.89168 2.09198 2.09197 2.91013 2.09177 2.09194 2.09807 2.09785 2.86568 2.09287 2.09338 2.80774 2.68503 2.69397 2.67781 2.68181 2.77454 2.66945 2.07115 2.65045 2.06829 2.06700 2.06794 2.72768 2.74224 2.05910 1.90615 2.07168 2.05578 2.01317 2.12179 2.04026 2.10449 2.02425 2.09082 2.05909 2.13227 2.08182 2.07152 2.12984 1.94867 1.92575 1.92620 1.89801 1.89685 1.86613 1.94817 1.92490 1.92437 1.90605 1.90650 1.85121 1.86556 1.91371 1.91273 1.93800 1.93705 1.89662 1.96984 1.94121 1.93975 1.88362 1.88152 1.84206 2.14053 2.08509 2.05636 2.17707 2.01585 2.09025 2.05706 2.06934 2.15653 2.12027 2.09282 2.06846 2.11757 2.06753 2.09808 2.08689 2.11566 2.08050 2.09489 2.06955 2.11875 2.02038 2.14610 2.11619 2.14058 2.09563 2.04647 2.12784 1.93555 2.21979 2.07936 2.07906 2.12459 2.09278 2.11786 2.07253 2.23998 2.03618 2.00703 3.13169 -1.04926 1.03115 0.01504 -3.11959 -0.00165 3.13819 3.10810 -0.05680 -0.01534 -3.12162 3.06797 -0.03955 3.12738 -0.03388 3.11035 -0.01104 0.00365 -3.13808 -2.98514 0.12302 -0.03758 3.07058 3.12886 -0.00604 0.00495 -3.13650 -0.01350 3.12157 -3.10810 0.02698 -3.14135 0.00012 0.00036 -3.14135 3.13473 -1.02628 1.01235 -1.03557 1.08660 3.12524 1.02301 -3.13800 -1.09936 3.13966 1.05302 -1.05861 1.01072 -1.07593 3.09563 -1.01482 -3.10146 1.07010 3.12951 -1.03364 1.01328 0.99647 3.11650 -1.11976 -1.02099 1.09904 -3.13723 3.12986 -0.01360 0.97755 -2.16591 -1.00438 2.13535 -2.44855 0.71760 0.63910 -2.47793 3.10092 0.02182 0.01243 -3.06668 -3.10800 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0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00013 0.00014 0.00016 -0.00021 -0.00013 -0.00002 0.00006 0.00004 0.00000 -0.00009 -0.00008 -0.00017 -0.00001 0.00010 -0.00007 -0.00016 0.00003 -0.00002 0.00005 0.00034 0.00018 -0.00006 -0.00022 -0.00003 -0.00009 0.00005 -0.00001 0.00028 0.00034 0.00028 0.00034 -0.00009 -0.00003 0.00025 0.00030 -0.00099 -0.00098 -0.00092 -0.00099 -0.00097 -0.00092 -0.00101 -0.00100 -0.00095 -0.00031 -0.00031 -0.00037 -0.00029 -0.00030 -0.00036 -0.00029 -0.00030 -0.00036 -0.00042 -0.00045 -0.00040 -0.00044 -0.00047 -0.00043 -0.00046 -0.00048 -0.00044 -0.00024 -0.00016 -0.00020 -0.00012 -0.00025 -0.00017 -0.00011 -0.00007 -0.00033 -0.00028 -0.00019 -0.00010 0.00002 0.00011 0.00019 0.00021 -0.00001 0.00001 0.00017 0.00008 0.00008 -0.00001 -0.00015 -0.00011 -0.00007 -0.00003 0.00005 0.00022 0.00001 0.00017 -0.00005 0.00003 -0.00014 -0.00005 0.00004 0.00000 0.00002 -0.00002 0.00013 -0.00005 0.00012 -0.00006 0.00009 0.00003 0.00010 0.00004 2.78727 2.64802 2.65390 1.88195 2.36244 2.55558 2.59011 2.56385 2.60572 2.59695 2.57953 2.60966 1.92104 1.92598 2.55907 2.62574 2.58427 1.92150 1.92700 2.59862 1.91988 1.92082 2.91875 2.89165 2.09199 2.09197 2.91015 2.09175 2.09194 2.09806 2.09783 2.86570 2.09285 2.09337 2.80776 2.68505 2.69396 2.67779 2.68179 2.77452 2.66947 2.07114 2.65045 2.06827 2.06699 2.06795 2.72769 2.74222 2.05906 1.90616 2.07164 2.05579 2.01317 2.12178 2.04026 2.10444 2.02424 2.09085 2.05906 2.13228 2.08180 2.07155 2.12983 1.94868 1.92573 1.92620 1.89802 1.89687 1.86611 1.94812 1.92493 1.92439 1.90607 1.90647 1.85123 1.86548 1.91374 1.91270 1.93804 1.93707 1.89664 1.96985 1.94118 1.93974 1.88361 1.88150 1.84211 2.14055 2.08507 2.05634 2.17709 2.01582 2.09025 2.05689 2.06936 2.15668 2.12026 2.09288 2.06840 2.11759 2.06756 2.09803 2.08689 2.11569 2.08047 2.09489 2.06954 2.11876 2.02034 2.14610 2.11623 2.14058 2.09561 2.04648 2.12785 1.93552 2.21982 2.07937 2.07906 2.12458 2.09279 2.11785 2.07253 2.23999 2.03617 2.00702 3.13182 -1.04911 1.03131 0.01483 -3.11972 -0.00167 3.13825 3.10813 -0.05680 -0.01542 -3.12169 3.06781 -0.03956 3.12748 -0.03396 3.11019 -0.01101 0.00364 -3.13803 -2.98480 0.12320 -0.03765 3.07036 3.12883 -0.00613 0.00500 -3.13652 -0.01322 3.12191 -3.10782 0.02731 -3.14144 0.00008 0.00061 -3.14105 3.13374 -1.02726 1.01143 -1.03655 1.08563 3.12432 1.02200 -3.13900 -1.10031 3.13935 1.05271 -1.05899 1.01042 -1.07622 3.09527 -1.01511 -3.10175 1.06974 3.12909 -1.03409 1.01287 0.99603 3.11603 -1.12019 -1.02145 1.09856 -3.13767 3.12961 -0.01376 0.97735 -2.16603 -1.00463 2.13517 -2.44867 0.71753 0.63877 -2.47822 3.10074 0.02172 0.01245 -3.06657 -3.10781 0.03212 -0.01777 3.12216 3.13873 -0.02065 -0.01020 3.11361 3.13993 -0.00181 0.00501 -3.13673 0.08852 -3.01702 -3.07785 0.09980 0.00129 -3.12288 3.08116 -0.04301 0.00927 -3.13217 -3.13062 0.01112 0.06463 -3.09734 -3.11135 0.00986 3.10746 -0.02758 -0.00068 -3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004816 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.116016e-08 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 R47 R48 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 23 23 13 16 24 44 24 17 23 22 25 25 27 22 40 41 26 27 26 42 43 27 45 46 12 13 28 29 14 30 31 32 33 24 34 35 17 18 19 20 21 22 20 36 21 37 38 39 25 26 1.4749 1.4013 1.4044 0.9959 1.2502 1.3523 1.3706 1.3568 1.3789 1.3743 1.365 1.381 1.0166 1.0192 1.3542 1.3895 1.3675 1.0168 1.0197 1.3751 1.016 1.0165 1.5445 1.5302 1.107 1.107 1.54 1.1069 1.107 1.1103 1.1101 1.5165 1.1075 1.1078 1.4858 1.4209 1.4256 1.417 1.4192 1.4682 1.4126 1.096 1.4026 1.0945 1.0938 1.0943 1.4434 1.4511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 13 24 17 22 25 22 22 40 26 26 26 42 27 27 45 12 12 12 13 13 28 11 11 11 14 14 30 1 1 1 11 11 32 12 12 12 24 24 34 17 17 18 1 1 20 4 4 15 15 15 20 15 15 21 16 16 18 16 16 19 5 5 7 4 4 25 2 2 3 5 5 6 8 8 9 6 6 8 1 2 4 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 44 23 25 27 40 41 41 27 42 43 43 45 46 46 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 24 34 35 34 35 35 18 19 19 20 21 21 15 22 22 20 36 36 21 37 37 18 38 38 19 39 39 7 17 17 25 26 26 3 14 14 6 23 23 9 23 23 8 10 10 117.9779 109.2144 118.6984 117.7873 115.3459 121.5697 116.8983 120.5783 115.9812 119.7954 117.9772 122.1701 119.2798 118.6895 122.0308 111.6508 110.3374 110.363 108.7481 108.6815 106.9212 111.6219 110.2887 110.2585 109.2087 109.2346 106.0665 106.8888 109.6476 109.5915 111.0389 110.9846 108.6686 112.8634 111.223 111.1394 107.9236 107.803 105.5423 122.6431 119.467 117.8208 124.7368 115.4996 119.7624 117.8606 118.5645 123.5603 121.4823 119.9098 118.5138 121.328 118.461 120.211 119.57 121.2186 119.2037 120.0282 118.5765 121.3953 115.7593 122.9626 121.2486 122.6462 120.0707 117.2538 121.9162 110.8989 127.1848 119.1385 119.1216 121.7299 119.9072 121.3443 118.7474 128.3412 116.6644 114.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 16 16 16 13 13 44 44 23 23 17 17 25 25 22 22 27 27 25 25 40 40 41 41 27 27 26 26 42 42 43 43 45 45 46 46 13 13 13 28 28 28 29 29 29 12 12 12 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 12 12 34 34 35 35 18 18 19 19 17 17 19 19 17 17 18 18 1 1 21 21 1 1 20 20 4 4 15 15 15 15 36 36 15 15 37 37 4 4 26 26 4 4 25 1 1 1 1 1 2 2 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 13 13 13 16 16 24 24 17 17 23 23 22 22 25 25 25 25 27 27 22 22 22 22 26 26 27 27 26 26 26 26 27 27 27 27 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 24 24 24 24 24 24 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 32 33 20 21 3 14 15 22 25 26 7 17 6 23 5 23 8 10 5 17 5 17 9 23 6 10 8 23 8 23 6 8 6 8 14 30 31 14 30 31 14 30 31 1 32 33 1 32 33 1 32 33 24 34 35 24 34 35 24 34 35 2 3 2 3 2 3 4 22 4 22 20 36 20 36 21 37 21 37 18 38 18 38 19 39 19 39 5 7 5 7 16 38 16 38 16 39 16 39 5 6 5 6 8 9 8 179.4328 -60.118 59.0805 0.8617 -178.7393 -0.0944 179.8053 178.0807 -3.2545 -0.8788 -178.8555 175.782 -2.2661 179.1857 -1.9414 178.2101 -0.6324 0.2094 -179.7986 -171.0358 7.0486 -2.1533 175.9311 179.2704 -0.3463 0.2836 -179.7085 -0.7736 178.8531 -178.081 1.5456 -179.9863 0.0067 0.0208 -179.9862 179.607 -58.8018 58.0036 -59.3336 62.2576 179.0631 58.6144 -179.7943 -62.9889 179.8891 60.3334 -60.654 57.9097 -61.646 177.3666 -58.1447 -177.7004 61.3122 179.3077 -59.2235 58.0564 57.0936 178.5624 -64.1577 -58.4985 62.9704 -179.7498 179.3277 -0.7792 56.0095 -124.0974 -57.5466 122.3465 -140.2918 41.1155 36.6176 -141.9751 177.6699 1.2501 0.7123 -175.7075 -178.0751 1.8282 -1.0175 178.8859 179.8262 -1.1878 -0.5887 178.3974 179.9134 -0.097 0.2911 -179.7193 5.0686 -172.8751 -176.348 5.7083 0.0768 -178.9298 176.5451 -2.4615 0.5292 -179.4601 -179.3724 0.6382 3.6958 -177.4616 -178.2738 0.5688 178.0389 -1.5821 -0.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 350.22699999999975 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.330918 0.000000 6.601960 2.270164 0.000000 6.278284 13.260354 12.060170 0.000000 7.779932 14.084602 12.852364 2.767066 0.000000 9.635774 16.225764 14.931887 3.619390 2.315446 0.000000 6.219124 11.964628 10.827923 3.644091 2.372555 4.687980 0.000000 9.871037 16.862284 15.565095 3.636312 4.101470 2.398006 6.272703 0.000000 8.275553 15.432737 14.202803 2.756812 4.756840 4.114956 6.300845 2.362646 0.000000 11.686838 18.440034 17.102640 5.438413 4.662467 2.347022 7.034988 2.341484 4.703941 0.000000 2.412001 4.919262 4.379392 8.521657 9.713481 11.722255 7.842304 12.137435 10.610256 13.857542 0.000000 3.779655 3.734875 2.858009 9.580928 10.606292 12.656809 8.653481 13.166891 11.708726 14.816200 1.534171 0.000000 1.420381 6.235283 5.270108 7.132886 8.429802 10.367336 6.708757 10.722203 9.201610 12.464776 1.524249 2.537057 0.000000 4.957874 2.374099 2.436412 10.963704 11.941251 14.034054 9.907917 14.575819 13.100472 16.218252 2.545938 1.529325 3.902062 0.000000 4.150658 10.981401 9.875107 2.348678 3.714016 5.486748 2.878263 5.967809 4.913512 7.589246 6.287127 7.351052 4.956764 8.697062 0.000000 1.370960 8.485987 7.588744 4.940502 6.424995 8.265171 4.982772 8.556070 7.073007 10.328714 3.625117 4.858524 2.378156 6.134691 2.779698 0.000000 5.597039 12.328145 11.153826 1.340763 2.367449 4.041707 2.406292 4.707997 4.096808 6.177949 7.705258 8.717027 6.365827 10.076101 1.446382 4.226079 0.000000 3.658532 10.171222 8.871258 3.203530 4.549218 6.300549 3.527088 6.712156 5.535667 8.361812 5.597229 6.485095 4.144949 7.924014 1.394778 2.407402 2.460529 0.000000 3.658436 10.647426 9.814074 3.203694 4.549512 6.300594 3.527485 6.712138 5.535718 8.361627 5.873803 7.124880 4.741578 8.332641 1.394897 2.407316 2.460811 2.415995 0.000000 2.386687 8.893167 7.659967 4.444895 5.873851 7.673626 4.555799 7.995725 6.606644 9.724515 4.254524 5.176664 2.775374 6.612985 2.415875 1.389873 3.739039 1.394915 2.789676 0.000000 2.386634 9.434151 8.734579 4.445080 5.874174 7.673728 4.556243 7.995744 6.606703 9.724401 4.612390 5.958695 3.606278 7.097549 2.416090 1.389917 3.739330 2.789898 1.394945 2.416015 0.000000 6.459499 12.769689 11.580584 2.360033 1.346970 3.537179 1.412596 4.893334 4.919721 5.856768 8.370752 9.282853 7.103624 10.608649 2.482632 5.115503 1.366538 3.344873 3.345199 4.608732 4.609082 0.000000 7.611760 14.520726 13.275034 1.346704 2.358184 2.381989 4.077498 2.415211 2.400052 4.091824 9.829310 10.854845 8.437726 12.245886 3.587218 6.264271 2.292810 4.414838 4.415046 5.721824 5.722043 2.664970 0.000000 6.279115 1.358843 1.223057 12.076442 12.933032 15.042500 10.865796 15.652456 14.233060 17.235698 3.903741 2.540654 5.077546 1.512812 9.828429 7.382425 11.163200 8.945635 9.594945 7.675396 8.423250 11.625471 13.328842 0.000000 8.298302 14.923466 13.661034 2.402330 1.338327 1.338686 3.596034 2.763143 3.655665 3.569289 10.388607 11.342160 9.037566 12.715181 4.148552 6.927521 2.703127 4.993855 4.994062 6.355970 6.356206 2.309925 1.396416 13.744622 0.000000 8.549379 15.590325 14.327230 2.383267 3.585520 2.695852 5.457128 1.345358 1.419106 3.544213 10.833066 11.886030 9.420440 13.288377 4.731869 7.248049 3.580028 5.473533 5.473654 6.715695 6.715830 4.044599 1.381781 14.386729 2.356236 0.000000 10.280531 17.081892 15.770253 4.026743 3.526168 1.346204 5.870263 1.337743 3.554807 1.411695 12.465133 13.443193 11.071768 14.843118 6.197571 8.925020 4.802037 6.983207 6.983154 8.335309 8.335312 4.603695 2.680216 15.880320 2.294407 2.252513 0.000000 2.640647 5.048841 4.823288 8.576584 9.572646 11.656452 7.586795 12.211894 10.794684 13.844949 1.097125 2.169966 2.153076 2.789675 6.277038 3.724691 7.667995 5.782680 5.706859 4.543350 4.446523 8.227432 9.859756 4.202079 10.328878 10.927589 12.464981 0.000000 2.651117 5.060145 4.803196 8.918155 10.340333 12.259934 8.588887 12.497308 10.820190 14.326904 1.097076 2.171116 2.151299 2.774585 6.776096 4.007740 8.219617 6.148035 6.250417 4.778148 4.909221 9.002979 10.252790 4.191045 10.921698 11.169160 12.921188 1.750824 0.000000 4.074940 4.010271 2.808351 9.403924 10.170243 12.281531 8.130261 12.964684 11.670329 14.486269 2.163958 1.097202 2.773609 2.158407 7.154115 4.920880 8.445512 6.258222 7.048476 5.064196 6.013542 8.871137 10.624456 2.774168 10.991742 11.724404 13.141585 2.516672 3.074042 0.000000 4.070762 4.044520 2.777923 9.697584 10.878991 12.837084 9.058427 13.213600 11.673378 14.927815 2.162574 1.097238 2.755573 2.157710 7.578977 5.124419 8.931868 6.576335 7.483492 5.254922 6.353684 9.578455 10.970991 2.772472 11.532263 11.929793 13.555461 3.072297 2.529473 1.758540 0.000000 2.090459 6.368581 5.204894 6.922195 7.900506 9.933751 6.041351 10.502442 9.182012 12.099665 2.127375 2.724299 1.098059 4.153354 4.687115 2.524334 6.016455 3.804481 4.653220 2.580810 3.720182 6.582499 8.168208 5.160957 8.621707 9.245147 10.732532 2.479102 3.039483 2.503916 3.041740 0.000000 2.057449 6.440210 5.258635 7.291505 8.786100 10.597847 7.245348 10.781407 9.150273 12.605109 2.158236 2.788348 1.096411 4.200263 5.295454 2.878591 6.665833 4.302669 5.260490 2.934780 4.215826 7.501421 8.591272 5.218415 9.285722 9.475908 11.214789 3.061502 2.491443 3.135590 2.555148 1.788624 0.000000 5.091867 2.637148 3.103351 11.285248 12.469090 14.497545 10.522955 14.886302 13.279313 16.631464 2.783608 2.159876 4.192145 1.095771 9.069031 6.381140 10.486631 8.328585 8.620115 6.966972 7.313021 11.127219 12.598880 2.122165 13.165853 13.573237 15.238544 3.129379 2.561764 3.064135 2.501548 4.690617 4.376217 0.000000 5.092581 2.585239 3.128870 11.027241 11.844034 13.997953 9.721239 14.659475 13.273368 16.227551 2.781956 2.156136 4.200794 1.095857 8.709071 6.213712 10.066706 8.072732 8.237505 6.818732 7.013090 10.512912 12.290900 2.123602 12.685301 13.387330 14.863221 2.576104 3.105640 2.496771 3.061027 4.352689 4.739705 1.781939 0.000000 4.529687 10.633248 9.144926 3.295384 4.436992 6.052306 3.678768 6.486256 5.465882 8.047748 6.271551 6.975930 4.787092 8.465106 2.164500 3.387864 2.694913 1.087496 3.407369 2.145939 3.877286 3.406621 4.320009 9.357338 4.825648 5.328891 6.715955 6.548192 6.870154 6.664293 6.956795 4.341869 4.783496 8.919763 8.686549 0.000000 4.529205 11.433253 10.726195 3.298472 4.436329 6.053056 3.675370 6.489290 5.470748 8.049083 6.706661 8.011765 5.689992 9.137067 2.164761 3.387474 2.695709 3.407393 1.087349 3.876927 2.145499 3.405343 4.322749 10.441119 4.826634 5.332584 6.717710 6.425934 7.032507 7.947170 8.435686 5.626117 6.264439 9.400009 8.955917 4.316139 0.000000 2.668657 8.412148 6.987801 5.226758 6.615017 8.367194 5.301492 8.648872 7.234090 10.372488 4.041505 4.705058 2.531758 6.209034 3.383220 2.176989 4.587802 2.128520 3.874408 1.085669 3.414637 5.398470 6.454009 7.133405 7.083842 7.391072 9.004498 4.547565 4.598214 4.576458 4.600745 2.296190 2.364093 6.583945 6.562829 2.428356 4.961723 0.000000 2.632921 9.362534 8.923633 5.257534 6.637525 8.397470 5.309040 8.685853 7.272498 10.406990 4.648204 6.100140 3.951990 7.057308 3.398921 2.155803 4.610727 3.876035 2.151965 3.401755 1.086142 5.416840 6.486671 8.467117 7.112773 7.427620 9.038709 4.323411 4.797595 6.264691 6.596131 4.222367 4.661360 7.180737 6.871616 4.963427 2.463223 4.320027 0.000000 5.462327 11.161915 10.149009 3.976154 3.237252 5.529273 1.012342 6.945051 6.708623 7.866692 7.029645 7.896741 5.988198 9.093368 2.634080 4.296853 2.656315 3.303584 2.959627 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AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371519 0.000000 6.682206 2.321979 0.000000 6.428012 13.704259 12.664163 0.000000 8.033888 15.007067 13.642775 2.855324 0.000000 9.901574 17.035279 15.747539 3.719623 2.373889 0.000000 6.557966 13.166179 11.720232 3.688265 2.318698 4.691927 0.000000 10.049315 17.299374 16.259481 3.683121 4.197906 2.479343 6.307050 0.000000 8.419426 15.612300 14.791214 2.795834 4.857078 4.200677 6.358621 2.355988 0.000000 11.869116 19.069806 17.856080 5.462414 4.704856 2.332167 7.022100 2.331590 4.687127 0.000000 2.414200 4.957978 4.431617 8.787301 10.240206 12.194438 8.565302 12.403433 10.750036 14.198881 0.000000 3.807679 3.781546 2.901416 9.994326 11.228340 13.262010 9.427372 13.615689 12.053422 15.321985 1.544538 0.000000 1.474940 6.283338 5.323118 7.464380 8.773063 10.765607 7.088022 11.105224 9.593411 12.814435 1.530211 2.543843 0.000000 4.965212 2.406508 2.480759 11.312860 12.674220 14.675199 10.892972 14.917563 13.243389 16.698617 2.551474 1.539975 3.912599 0.000000 4.252051 11.453005 10.351766 2.431955 3.848295 5.656898 3.008930 6.099154 5.031387 7.699882 6.558209 7.706310 5.171695 9.068124 0.000000 1.401287 8.673781 7.783635 5.083744 6.638915 8.506499 5.252376 8.737737 7.236564 10.499706 3.733559 4.995061 2.465414 6.272156 2.853995 0.000000 5.735567 12.918489 11.753609 1.352346 2.482768 4.172375 2.483214 4.788050 4.147993 6.245286 8.039290 9.159592 6.635638 10.540507 1.485792 4.338853 0.000000 3.761442 10.545962 9.252693 3.657912 4.486638 6.518724 3.071291 7.222165 6.271581 8.660519 5.809276 6.764872 4.315744 8.213441 1.420856 2.445219 2.550270 0.000000 3.683427 11.053869 10.227565 2.921452 4.943907 6.491170 4.259204 6.494687 4.998623 8.343706 6.096086 7.425976 4.907864 8.647431 1.425586 2.444033 2.514712 2.437582 0.000000 2.496896 9.140312 7.908269 4.829501 5.887131 7.907668 4.316557 8.463765 7.269062 10.015280 4.405123 5.360956 2.904007 6.801556 2.471977 1.417034 3.845784 1.412610 2.824502 0.000000 2.385337 9.734889 9.044417 4.286113 6.234641 7.875034 5.224355 7.839740 6.190220 9.731637 4.788272 6.187641 3.739799 7.332172 2.465493 1.419151 3.812349 2.818643 1.402558 2.453264 0.000000 6.709153 13.668458 12.335319 2.425550 1.356752 3.598357 1.380964 4.969289 5.004695 5.889258 8.899242 9.892846 7.435066 11.332578 2.602914 5.321833 1.468224 3.179620 3.797656 4.562675 5.005612 0.000000 7.788839 15.045052 13.948050 1.370609 2.433536 2.461411 4.092681 2.446226 2.425855 4.092695 10.139674 11.319100 8.792799 12.658559 3.693749 6.432612 2.342551 4.815121 4.266688 6.082145 5.645939 2.714865 0.000000 6.301171 1.404373 1.250168 12.533863 13.727245 15.783282 11.864395 16.140913 14.541887 17.847999 3.912464 2.546731 5.090329 1.516452 10.250624 7.534416 11.698813 9.275470 9.955481 7.882226 8.685913 12.395928 13.857136 0.000000 8.531077 15.678800 14.423086 2.469114 1.378896 1.374261 3.580481 2.819391 3.719289 3.565421 10.826899 11.907821 9.403413 13.313393 4.284019 7.135307 2.798874 5.177375 5.149409 6.556057 6.524001 2.342316 1.443429 14.434917 0.000000 8.724418 15.984278 14.997033 2.444897 3.734250 2.833313 5.541157 1.354191 1.367532 3.555631 11.082434 12.319365 9.810257 13.599704 4.875398 7.431728 3.675545 6.057020 5.180615 7.235883 6.506947 4.164497 1.451129 14.843365 2.471363 0.000000 10.496141 17.712366 16.529629 4.087742 3.586012 1.365024 5.873416 1.389483 3.594593 1.375128 12.831307 13.968917 11.455333 15.336530 6.338495 9.129094 4.895311 7.333943 6.971724 8.673570 8.358340 4.656170 2.717766 16.499196 2.314728 2.326605 0.000000 2.622167 5.099991 4.864422 9.006301 10.450618 12.424499 8.733961 12.635241 10.970295 14.437706 1.107029 2.190804 2.157772 2.800859 6.773604 3.960672 8.253725 6.152342 6.184515 4.792351 4.841949 9.100739 10.362104 4.212333 11.050260 11.308427 13.065653 0.000000 2.623101 5.094623 4.879622 8.832675 10.542457 12.359489 9.050130 12.355535 10.561567 14.258868 1.107025 2.191127 2.156905 2.795540 6.764900 3.955596 8.233272 6.146872 6.169355 4.789065 4.828535 9.229177 10.193958 4.216006 11.002228 11.019169 12.891394 1.778877 0.000000 4.131357 4.073462 2.810475 10.132294 11.106737 13.243066 9.160527 13.788547 12.363971 15.381562 2.190097 1.106917 2.790279 2.172202 7.760480 5.182201 9.182730 6.732133 7.605626 5.367893 6.442731 9.770501 11.427363 2.770368 11.896621 12.519028 14.040351 2.550011 3.108492 0.000000 4.128177 4.074435 2.838344 9.972477 11.184286 13.174452 9.451959 13.527517 11.999483 15.207216 2.189777 1.107005 2.783558 2.172603 7.745857 5.172743 9.157040 6.718758 7.588137 5.356804 6.428508 9.881278 11.268990 2.781726 11.844422 12.253504 13.871838 3.108027 2.554770 1.768889 0.000000 2.123512 6.510118 5.324963 7.588967 8.559141 10.685401 6.671136 11.260040 9.925499 12.829581 2.189527 2.811640 1.110250 4.241305 5.189238 2.759274 6.606791 4.203971 5.112119 2.853047 4.085910 7.212208 8.873428 5.253489 9.331327 10.002965 11.485655 2.521967 3.091771 2.601054 3.146389 0.000000 2.122712 6.506265 5.341444 7.378647 8.673492 10.609076 7.087155 10.940177 9.463901 12.625162 2.188751 2.813336 1.110133 4.237879 5.177710 2.751010 6.581016 4.197248 5.092110 2.849112 4.067733 7.376756 8.673382 5.257634 9.273941 9.669305 11.284164 3.091731 2.517873 3.159949 2.595760 1.803912 0.000000 5.110855 2.616725 3.179029 11.393550 12.963210 14.857733 11.319097 14.924049 13.136984 16.795656 2.812595 2.198379 4.232955 1.107500 9.262475 6.448962 10.733486 8.496834 8.744011 7.096335 7.402566 11.636570 12.747712 2.135390 13.501259 13.594364 15.432736 3.156649 2.601178 3.103133 2.548178 4.801778 4.450613 0.000000 5.101664 2.626768 3.169303 11.522940 12.888941 14.909828 11.071333 15.149749 13.457759 16.943831 2.802232 2.197527 4.229632 1.107769 9.265221 6.446032 10.746170 8.500189 8.747285 7.097481 7.402173 11.535233 12.877484 2.134011 13.538190 13.822557 15.574387 2.595638 3.132697 2.554506 3.103070 4.459168 4.795606 1.763854 0.000000 4.651076 11.024160 9.541984 3.969003 4.166479 6.274967 2.656573 7.269722 6.626562 8.471806 6.485357 7.261148 4.957586 8.763370 2.184736 3.429255 2.785229 1.096005 3.436881 2.162140 3.913238 2.963844 4.914582 9.701136 5.012350 6.226419 7.206789 6.904594 6.885275 7.139033 7.110919 4.723732 4.697483 9.102756 9.119400 0.000000 4.554786 11.899085 11.193143 2.650369 4.969344 6.196393 4.712670 5.908935 4.286244 7.864090 6.957634 8.351383 5.872839 9.498686 2.171946 3.438373 2.698728 3.425848 1.094490 3.918908 2.170241 4.022417 3.888460 10.855542 4.932096 4.596054 6.513974 6.969048 6.947979 8.571861 8.550359 6.120178 6.093919 9.537050 9.543266 4.338605 0.000000 2.790888 8.554872 7.124799 5.760653 6.535618 8.627234 4.798338 9.328399 8.226625 10.774715 4.121969 4.794317 2.601707 6.305031 3.452578 2.193425 4.716036 2.167871 3.917967 1.093809 3.453156 5.239387 6.953155 7.235656 7.308644 8.140949 9.460702 4.644797 4.638723 4.697306 4.681598 2.364394 2.356270 6.690716 6.697103 2.469854 5.012234 0.000000 2.563916 9.602282 9.174509 4.975815 7.114635 8.612267 6.212835 8.347980 6.517340 10.345588 4.772929 6.274526 4.036028 7.237165 3.463414 2.167300 4.696203 3.912763 2.182611 3.435456 1.094308 5.939215 6.305443 8.671827 7.293761 7.006751 8.984620 4.680986 4.664763 6.633658 6.619944 4.518141 4.498026 7.210014 7.207793 5.007141 2.523408 4.348109 0.000000 5.730596 12.229418 10.808607 4.032173 3.255495 5.614733 1.016586 7.040424 6.803063 7.933050 7.665848 8.512944 6.208800 9.966461 2.694905 4.491717 2.706018 2.497023 3.856146 3.557205 4.610616 2.100110 4.705598 10.936361 4.423474 6.145855 6.734423 7.799099 8.208036 8.212901 8.591388 5.731177 6.285251 10.429329 10.114507 2.227759 4.473311 4.005769 5.605422 0.000000 7.478878 13.891102 12.365398 4.472950 2.452070 4.709526 1.019193 6.635145 7.002827 7.014061 9.402569 10.188849 7.928166 11.663994 4.026663 6.207619 3.384825 4.025525 5.259377 5.221904 6.218941 2.054097 4.633451 12.573408 3.824500 6.046333 5.997985 9.556757 9.942475 9.846035 10.209638 7.427268 7.925918 12.143429 11.834817 3.481078 5.662987 5.595144 7.196075 1.768151 0.000000 9.238706 16.356510 15.603657 3.812276 5.757821 4.796563 7.356118 2.564644 1.016826 4.807471 11.538440 12.859332 10.435476 14.005815 6.016856 8.109533 5.164412 7.249188 5.900098 8.204408 7.026791 5.994182 3.354220 15.320452 4.537688 2.070269 3.939032 11.760101 11.284152 13.218490 12.794330 10.821032 10.292732 13.843099 14.222492 7.610441 5.136140 9.160765 7.261487 7.817250 7.972077 0.000000 7.466625 14.635014 13.867662 2.398121 4.929781 4.755792 6.083599 3.264667 1.019742 5.570743 9.784040 11.107946 8.667282 12.269834 4.332534 6.328083 3.699097 5.580586 4.137106 6.464354 5.254307 4.795586 2.571008 13.584895 4.000788 2.053879 4.379789 10.000682 9.571026 11.449147 11.072919 9.045469 8.559585 12.146560 12.477207 6.056437 3.428195 7.445545 5.544574 6.388775 6.839453 1.782687 0.000000 8.215039 0.995887 2.396105 14.489247 15.694788 17.753146 13.811932 18.086496 16.446034 19.811656 5.804930 4.509969 7.049749 3.274561 12.216249 9.480188 13.667513 11.245808 11.887354 9.853134 10.593121 14.363666 15.816873 1.970945 16.405252 16.783573 18.462495 5.989450 5.989356 4.672691 4.679231 7.204767 7.205577 3.535160 3.540217 11.657544 12.762235 9.196157 10.509906 12.877104 14.501253 17.201678 15.478702 0.000000 12.430820 19.654826 18.508861 6.008493 5.604865 3.257057 7.913142 2.487260 4.749661 1.015954 14.773672 15.934942 13.426402 17.279709 8.344427 11.086739 6.929212 9.364255 8.876436 10.684467 10.248050 6.722946 4.663566 18.459898 4.380744 3.833646 2.071154 15.014135 14.770011 16.048784 15.814740 13.505570 13.229550 17.322924 17.526286 9.237209 8.318051 11.477345 10.791887 8.793311 7.962353 4.651604 5.715402 20.415472 0.000000 12.354463 19.497782 18.197604 6.032997 4.784733 2.497322 7.070462 3.260419 5.595180 1.016455 14.657395 15.728597 13.235531 17.139296 8.126700 10.965929 6.646224 8.995277 8.883288 10.383292 10.276226 6.072531 4.677385 18.245821 3.860962 4.381726 2.065473 14.896504 14.781373 15.724868 15.608466 13.175444 13.043639 17.291037 17.387195 8.707029 8.475160 11.085829 10.948479 8.032157 6.916315 5.786418 6.429192 20.213609 1.777850 0.000000 0.7340605 0.0423979 0.0407861 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= 276 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 13738 LenP2D= 42508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 269 270 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1266.03200825593 -1266.20010456204 -0.168096306109 -1266.37234738642 -0.172242824381 -1262.90838100909 3.463966377330 -1265.96887874816 -3.060497739072 -1266.48285543634 -0.513976688174 -1266.50823137938 -0.025375943037 -1266.51581005588 -0.007578676501 -1266.51655867469 -0.000748618811 -1266.51670288859 -0.000144213905 -1266.51670766926 -0.000004780672 -1266.51673523629 -0.000027567027 -1266.51674517959 -0.000009943298 -1266.51674088975 0.000004289836 -1266.51674602399 -0.000005134233 -1266.51674617939 -0.000000155403 -1266.51674618396 -0.000000004574 -1266.51674618415 -0.000000000186 -1266.51674618425 -0.000000000105 -1266.51674618420 0.000000000051 -1266.51674618 20 1.262667616152e+03 -7.367935378388e+03 2.633167497920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 983040000 MDV= 982844883 LenX= 982844883 LenY= 982749578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93309537e+00 5.62675732e-01 -7.03544942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005449140 -0.014014676 -0.031654190 0.019553661 -0.005221283 -0.023314015 -0.004382984 0.016255895 0.041635002 0.014609870 -0.013253514 0.000455867 0.016902764 0.041363300 -0.009862891 -0.024418773 0.024645580 -0.001489446 -0.018256714 -0.013188145 0.004159659 0.011223786 -0.034509613 0.005815472 -0.008366584 -0.013915219 0.004344821 0.028095400 -0.009343817 -0.002192475 0.003324865 -0.004773518 -0.003849648 -0.002509059 -0.001023295 0.002855133 0.023987251 0.007704094 0.012551237 -0.003540988 0.000784200 0.002620769 0.008207822 0.005833089 -0.000506201 0.004457423 -0.000850834 0.006454505 0.004886638 -0.062177164 0.011647646 0.004296901 0.001362921 0.007561631 0.003382952 -0.002810602 -0.009125264 -0.010192589 0.006519234 0.019533276 -0.001764098 -0.006028231 -0.017311406 -0.006327725 0.072945286 -0.017837207 0.004630264 0.002739770 -0.001949741 -0.020502383 -0.012362331 -0.020673459 -0.003896404 0.015879228 0.000083149 -0.023983216 -0.050134217 0.013892547 -0.046158747 0.046357204 -0.003282616 -0.002146770 0.003922973 -0.005764774 0.001974658 -0.006926020 -0.000914359 -0.001158410 0.006067579 0.002488344 0.000787620 -0.001645174 0.006329674 -0.005765222 0.005929803 0.003333434 0.001596103 -0.001809603 0.009698177 0.003429972 -0.005409098 -0.005632052 0.002948439 -0.000132389 -0.008080197 -0.003706618 0.001914791 0.003573522 -0.004565072 -0.000145443 -0.003484567 0.005680927 -0.000918989 0.002369970 0.004821988 -0.002369150 -0.003520701 0.008096314 -0.003073736 0.002133074 -0.004977079 0.005731796 -0.000866319 0.004722812 -0.001820293 0.004689248 0.003475113 -0.003745997 -0.004760868 0.007494134 0.005319651 0.007672724 -0.002275355 -0.005228258 0.001444786 0.000857972 0.005554217 -0.001271268 0.072945286 0.015393376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.60229087531 -1266.60232160731 -0.000030731995 -1266.60232134999 0.000000257315 -1266.60232172221 -0.000000372221 -1266.60232175639 -0.000000034181 -1266.60232176546 -0.000000009061 -1266.60232176587 -0.000000000419 -1266.60232176582 0.000000000056 -1266.60232176590 -0.000000000079 -1266.60232177 9 1.260760093460e+03 -7.273574570352e+03 2.587511043895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 983040000 MDV= 982844883 LenX= 982844883 LenY= 982749578 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V -18.818271 -18.798849 -18.776760 -14.017613 -14.015187 -14.012132 -14.006623 -13.988590 -13.984638 -13.971812 -10.047654 -9.995091 -9.987964 -9.985262 -9.972614 -9.965231 -9.963767 -9.949776 -9.933691 -9.929301 -9.921251 -9.918189 -9.916026 -9.914791 -9.912228 -9.911615 -9.910299 -1.024734 -0.975179 -0.945025 -0.921362 -0.896613 -0.865068 -0.846983 -0.824757 -0.795837 -0.784707 -0.776203 -0.751803 -0.716964 -0.699067 -0.686378 -0.667099 -0.628429 -0.611099 -0.601884 -0.577799 -0.567772 -0.557088 -0.539896 -0.533655 -0.524731 -0.515524 -0.501624 -0.487290 -0.483344 -0.465189 -0.457287 -0.454971 -0.448538 -0.443682 -0.432480 -0.425382 -0.419254 -0.418856 -0.412925 -0.403606 -0.401499 -0.393891 -0.387001 -0.385196 -0.377111 -0.364301 -0.353030 -0.352186 -0.341836 -0.334759 -0.332587 -0.329391 -0.322203 -0.315593 -0.305202 -0.298846 -0.294233 -0.286740 -0.284580 -0.274206 -0.251124 -0.243968 -0.242669 -0.235597 -0.214028 -0.211336 -0.207562 -0.198475 -0.178730 -0.175570 -0.085099 -0.059918 -0.053151 -0.046286 -0.019284 -0.007773 0.029229 0.043649 0.047315 0.065054 0.072150 0.073103 0.076927 0.081260 0.089745 0.096212 0.109964 0.116019 0.119175 0.121066 0.127160 0.129751 0.131917 0.135564 0.145064 0.148692 0.155523 0.159725 0.163660 0.165829 0.168648 0.175908 0.182791 0.190146 0.190594 0.195134 0.199851 0.205912 0.216807 0.217647 0.221838 0.224140 0.230190 0.241024 0.243074 0.249597 0.255089 0.257578 0.259697 0.262847 0.267000 0.272984 0.278332 0.286143 0.288306 0.299828 0.305837 0.306197 0.312469 0.318473 0.326044 0.332734 0.336363 0.340626 0.344992 0.349168 0.356368 0.358259 0.362927 0.364380 0.372022 0.373976 0.378108 0.381218 0.385263 0.391338 0.394592 0.410293 0.414344 0.418928 0.422553 0.424456 0.427654 0.428381 0.432771 0.438920 0.445153 0.455996 0.461911 0.464435 0.467504 0.475755 0.479255 0.484082 0.494392 0.495521 0.499348 0.499775 0.519380 0.527006 0.529397 0.549570 0.557872 0.564371 0.584808 0.590441 0.597422 0.603982 0.609678 0.615630 0.619010 0.619987 0.635249 0.640177 0.647354 0.659108 0.671828 0.686069 0.703528 0.711968 0.727352 0.732456 0.752046 0.752498 0.767207 0.769776 0.778717 0.793146 0.799394 0.802991 0.813297 0.819705 0.829677 0.846754 0.851101 0.854285 0.881512 0.891547 0.896203 0.906237 0.910493 0.936659 0.940964 0.946908 0.952556 0.964730 0.968724 0.979286 0.993145 1.000578 1.010055 1.025364 1.027008 1.041165 1.049731 1.061771 1.079729 1.107068 1.108334 1.113690 1.115650 1.128434 1.145793 1.153525 1.166422 1.181575 1.199904 1.212196 1.229025 1.283194 1.318967 1.326806 1.368998 1.375942 1.405168 1.448920 1.469416 1.488555 1.501012 1.539724 1.557227 1.588623 1.670207 1.799027 22.285375 22.378179 22.384949 22.470477 22.486436 22.497079 22.561681 22.564927 22.571412 22.592205 22.626873 22.640436 22.658272 22.685430 22.698764 22.715293 22.780532 31.462146 31.474639 31.478113 31.541382 31.561353 31.574790 31.606106 41.444077 41.512710 41.558593 29.116177 29.115968 29.117234 22.045558 22.045562 22.045351 22.045798 22.045206 22.045969 22.045459 15.957867 15.958287 15.956420 15.955582 15.956796 15.955029 15.958699 15.953954 15.952259 15.955931 15.953680 15.954383 15.954390 15.958238 15.954420 15.956841 15.954246 2.511377 2.527921 2.857318 1.786753 1.843937 1.936651 1.982766 1.963967 1.970154 1.625435 2.093683 1.423514 1.669168 1.669157 1.604298 1.818641 1.691335 1.800478 1.804109 1.609606 1.663507 1.651677 1.610739 1.478661 1.563659 1.417376 1.475562 1.501683 1.529573 1.584387 0.932550 1.613683 1.621015 1.569275 1.148129 1.681060 1.885711 1.837693 1.731157 1.198863 1.387274 1.784564 1.382666 1.244209 1.359423 1.238738 1.328241 1.912103 1.728552 1.523621 1.429639 1.308418 1.388783 1.536505 1.161450 1.445445 1.343514 1.982911 2.383141 1.552359 1.958818 1.796964 2.435507 1.237648 1.751587 1.814082 1.817155 1.777299 1.901050 1.666846 1.842510 2.267355 1.661084 1.480289 1.784744 1.947499 1.621668 1.933969 2.116782 1.162124 1.431296 1.371323 1.218285 1.453884 1.239493 1.726476 1.229215 1.362804 1.352794 1.559744 1.281308 1.757558 1.316248 2.050393 1.358377 2.018910 1.790275 1.718309 1.302641 1.519971 1.528787 1.714655 1.677273 1.331598 1.343671 1.894552 2.034812 1.607509 1.692854 1.978072 1.804397 1.657991 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0.74436 1.01065 0.96277 1.18331 0.19604 0.19148 0.51746 1.15908 0.83133 0.82407 0.72518 0.96133 1.00321 1.18786 0.19257 0.17298 0.52527 1.17426 0.81419 0.72298 0.62948 0.85032 0.90275 0.91772 0.04466 0.15657 0.17992 1.17427 0.81430 0.72219 0.62063 0.84192 0.90409 0.91859 0.05386 0.14221 0.17033 1.17442 0.81413 0.74478 0.63219 0.79679 0.88085 0.90390 0.05160 0.14413 0.16600 1.17423 0.81420 0.72691 0.63726 0.85744 0.91160 0.92093 0.06827 0.17383 0.19802 1.17432 0.81387 0.74881 0.47029 0.89921 0.87793 0.83687 -0.11917 -0.06023 0.03736 1.17447 0.81402 0.77695 0.30605 0.77726 0.89493 0.85748 -0.06540 0.02232 0.08931 1.17429 0.81397 0.75619 0.42720 0.90615 0.86627 0.82440 -0.11122 0.11937 0.25414 1.17437 0.81396 0.74604 0.58643 0.91285 0.87808 0.82356 0.05151 0.22774 0.20854 1.17440 0.81398 0.75426 0.55574 0.93302 0.86241 0.81001 0.10789 0.15265 0.20208 1.17431 0.81411 0.74459 0.53864 0.92901 0.86918 0.84183 0.07271 0.15413 0.22397 1.17434 0.81408 0.74810 0.55821 0.91542 0.88155 0.83236 0.04677 0.19940 0.21437 1.17443 0.81404 0.77329 0.31636 0.88102 0.88296 0.77666 0.03095 0.11873 0.17958 1.17417 0.81412 0.75255 0.36577 0.85921 0.91586 0.86895 0.04958 0.06581 0.24917 1.17472 0.81393 0.81061 0.24562 0.84120 0.80767 0.76109 0.09435 0.11774 0.15782 1.17437 0.81408 0.77562 0.32383 0.88824 0.89648 0.78339 -0.06697 0.23881 0.20132 1.17442 0.81398 0.77960 0.26652 0.90121 0.88168 0.76312 0.04571 0.05740 0.17736 1.17445 0.81427 0.78317 0.25313 0.86340 0.88088 0.77826 0.02380 0.28388 0.19174 0.51134 0.27434 0.51134 0.27399 0.51160 0.27167 0.51169 0.27231 0.51422 0.27773 0.51406 0.27587 0.50560 0.23933 0.50550 0.23998 0.51569 0.21137 0.51330 0.23089 0.51648 0.23330 0.51171 0.23671 0.48987 0.17019 0.48620 0.18184 0.48856 0.18648 0.48209 0.17015 0.47282 0.14901 0.48958 0.18414 0.48825 0.17997 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 45 46 O 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 C H H H H H H H H H H H H H H H H H H H -0.262285 -0.415110 -0.230581 -0.042885 -0.003366 -0.047151 -0.636992 -0.096820 -0.616884 -0.582882 -0.392854 -0.362389 -0.308774 -0.482690 0.320743 0.352612 -0.030759 -0.423074 -0.366449 -0.362486 -0.384608 0.051969 -0.115194 0.175252 -0.029166 0.139008 -0.047000 0.214319 0.214668 0.216730 0.216002 0.208047 0.210066 0.255064 0.254517 0.272943 0.255814 0.250225 0.251575 0.339938 0.331967 0.324954 0.347760 0.378172 0.326274 0.331778 0.00000 1.57887836e+00 -6.63254868e-01 -2.89520963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0131 -1.6858 -0.7359 4.4146 -134.3695 -147.2800 -160.9104 8.2175 -4.8678 -3.7966 13.1505 0.2400 -13.3904 8.2175 -4.8678 -3.7966 15.9186 -22.6243 0.7482 -61.1946 -131.9335 12.6385 -12.0675 -5.2828 -14.3879 -27.3308 -21895.2797 -1283.1947 -468.1603 -73.9777 -478.5562 213.7366 -105.4699 -30.9131 -56.3343 -5439.9378 -5129.2645 -352.4043 -324.2703 -30.3663 -38.9066 0 -1266.6023218 4.539E-9 9.617E-6 9.777051,0.1784043,-9.9554554,6.1095145,-3.6190714,-2.8227051 C01 [X(C17H19N7O3)] 1.5788784 -0.6632549 -0.289521 @ -0.000007478 -0.000013230 -0.000006781 0.000003140 -0.000004547 0.000001564 0.000000219 -0.000015883 -0.000004607 0.000041529 -0.000023812 -0.000003274 0.000007144 -0.000005405 -0.000000075 0.000019497 0.000004889 -0.000001387 -0.000007941 0.000012181 0.000001847 -0.000021728 -0.000009817 0.000004388 0.000002505 -0.000013396 -0.000008966 -0.000002970 0.000008720 0.000002884 -0.000013254 -0.000008035 -0.000002158 -0.000011618 0.000013684 -0.000001504 0.000008438 0.000011349 0.000012014 -0.000001132 -0.000019439 -0.000003865 0.000003152 -0.000019695 -0.000012410 0.000002825 0.000001318 0.000002434 -0.000027268 0.000024808 0.000001135 -0.000003954 0.000002557 0.000003135 -0.000007506 0.000008673 0.000011159 0.000007288 0.000004510 -0.000001097 0.000012353 0.000000655 -0.000005649 -0.000000053 -0.000003507 0.000009952 -0.000025911 0.000017828 -0.000015180 0.000001865 0.000026839 0.000005927 -0.000008609 0.000009288 0.000011155 0.000020987 0.000000689 -0.000001544 0.000008570 -0.000008347 -0.000004111 -0.000000874 0.000003086 -0.000001647 0.000005813 0.000003161 -0.000005581 0.000003611 -0.000004991 0.000003586 0.000000882 -0.000003167 0.000000896 0.000002350 0.000002626 0.000005191 -0.000005128 -0.000003118 -0.000005502 0.000000461 0.000006568 0.000002141 -0.000000627 0.000005769 0.000002824 0.000008222 -0.000006234 0.000007563 0.000005391 0.000000967 -0.000002773 -0.000004013 -0.000004022 0.000002370 0.000001496 0.000002602 -0.000000881 -0.000015062 0.000003016 0.000004645 0.000005962 -0.000004684 0.000002000 0.000006347 0.000003071 -0.000013995 -0.000012203 0.000004493 0.000007666 -0.000000980 -0.000001601 0.000001679 0.000000063 -0.000004676 -0.000001606 -0.000001802 -0.000005738 -0.000003564 350.22699999999975 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000175691 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H19N7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.22699999999975 0 1 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5355.inp" -scrdir="/scratch/" chk=000175691-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 000175691 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 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000109 0.000028 0.063765 0.023705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2158.7011573514 308 724 308 97 97 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 46 46 46 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 0 0 350.22699999999975 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371520 0.000000 6.682206 2.321979 0.000000 6.428011 13.704259 12.664163 0.000000 8.033887 15.007067 13.642775 2.855324 0.000000 9.901573 17.035279 15.747539 3.719624 2.373889 0.000000 6.557965 13.166179 11.720232 3.688265 2.318698 4.691927 0.000000 10.049315 17.299374 16.259481 3.683121 4.197906 2.479342 6.307050 0.000000 8.419426 15.612301 14.791214 2.795834 4.857078 4.200676 6.358621 2.355987 0.000000 11.869116 19.069806 17.856080 5.462415 4.704856 2.332167 7.022100 2.331590 4.687127 0.000000 2.414200 4.957979 4.431617 8.787301 10.240206 12.194438 8.565302 12.403433 10.750036 14.198881 0.000000 3.807679 3.781547 2.901416 9.994325 11.228340 13.262009 9.427372 13.615689 12.053422 15.321985 1.544538 0.000000 1.474940 6.283339 5.323117 7.464380 8.773063 10.765607 7.088022 11.105224 9.593412 12.814435 1.530211 2.543843 0.000000 4.965211 2.406509 2.480759 11.312859 12.674219 14.675199 10.892972 14.917562 13.243389 16.698616 2.551474 1.539975 3.912599 0.000000 4.252051 11.453006 10.351766 2.431955 3.848295 5.656898 3.008931 6.099153 5.031387 7.699882 6.558209 7.706310 5.171695 9.068124 0.000000 1.401287 8.673782 7.783635 5.083743 6.638914 8.506498 5.252376 8.737737 7.236564 10.499705 3.733559 4.995061 2.465414 6.272156 2.853995 0.000000 5.735567 12.918489 11.753609 1.352346 2.482767 4.172375 2.483214 4.788050 4.147994 6.245286 8.039290 9.159591 6.635638 10.540506 1.485792 4.338853 0.000000 3.761441 10.545962 9.252692 3.657912 4.486638 6.518724 3.071292 7.222165 6.271581 8.660519 5.809276 6.764871 4.315744 8.213441 1.420856 2.445219 2.550270 0.000000 3.683427 11.053870 10.227565 2.921451 4.943906 6.491170 4.259203 6.494686 4.998624 8.343706 6.096086 7.425975 4.907864 8.647431 1.425585 2.444032 2.514711 2.437582 0.000000 2.496896 9.140312 7.908269 4.829501 5.887131 7.907668 4.316557 8.463765 7.269063 10.015280 4.405122 5.360955 2.904006 6.801555 2.471978 1.417035 3.845784 1.412610 2.824502 0.000000 2.385337 9.734890 9.044417 4.286112 6.234640 7.875034 5.224355 7.839740 6.190220 9.731636 4.788272 6.187641 3.739799 7.332172 2.465492 1.419151 3.812349 2.818643 1.402558 2.453264 0.000000 6.709152 13.668458 12.335319 2.425550 1.356752 3.598357 1.380964 4.969288 5.004695 5.889258 8.899242 9.892845 7.435066 11.332578 2.602914 5.321832 1.468223 3.179620 3.797656 4.562676 5.005611 0.000000 7.788838 15.045052 13.948050 1.370609 2.433536 2.461411 4.092681 2.446226 2.425855 4.092695 10.139674 11.319100 8.792799 12.658558 3.693748 6.432612 2.342550 4.815121 4.266688 6.082145 5.645939 2.714864 0.000000 6.301171 1.404374 1.250167 12.533862 13.727245 15.783282 11.864394 16.140913 14.541887 17.847999 3.912465 2.546731 5.090329 1.516452 10.250624 7.534416 11.698812 9.275470 9.955481 7.882225 8.685913 12.395928 13.857135 0.000000 8.531076 15.678801 14.423086 2.469114 1.378897 1.374261 3.580481 2.819390 3.719288 3.565421 10.826899 11.907821 9.403413 13.313393 4.284019 7.135306 2.798874 5.177375 5.149409 6.556058 6.524001 2.342316 1.443428 14.434917 0.000000 8.724418 15.984279 14.997033 2.444897 3.734250 2.833313 5.541157 1.354191 1.367531 3.555632 11.082434 12.319364 9.810257 13.599704 4.875398 7.431728 3.675545 6.057020 5.180615 7.235883 6.506946 4.164497 1.451129 14.843365 2.471363 0.000000 10.496140 17.712366 16.529628 4.087742 3.586012 1.365024 5.873416 1.389483 3.594593 1.375128 12.831306 13.968917 11.455333 15.336529 6.338494 9.129093 4.895311 7.333943 6.971723 8.673571 8.358340 4.656170 2.717766 16.499196 2.314727 2.326605 0.000000 2.622167 5.099991 4.864421 9.006301 10.450618 12.424500 8.733961 12.635241 10.970295 14.437707 1.107029 2.190804 2.157772 2.800859 6.773604 3.960673 8.253726 6.152342 6.184515 4.792351 4.841950 9.100739 10.362104 4.212333 11.050261 11.308427 13.065653 0.000000 2.623101 5.094624 4.879622 8.832674 10.542457 12.359489 9.050130 12.355534 10.561567 14.258868 1.107025 2.191127 2.156906 2.795540 6.764900 3.955595 8.233272 6.146871 6.169355 4.789065 4.828535 9.229177 10.193957 4.216007 11.002227 11.019169 12.891394 1.778877 0.000000 4.131357 4.073462 2.810475 10.132293 11.106736 13.243066 9.160527 13.788547 12.363971 15.381562 2.190097 1.106916 2.790278 2.172202 7.760480 5.182201 9.182730 6.732133 7.605626 5.367892 6.442731 9.770501 11.427362 2.770367 11.896621 12.519028 14.040351 2.550011 3.108491 0.000000 4.128177 4.074436 2.838344 9.972476 11.184286 13.174452 9.451958 13.527516 11.999483 15.207216 2.189777 1.107005 2.783558 2.172603 7.745857 5.172743 9.157039 6.718757 7.588136 5.356803 6.428508 9.881277 11.268989 2.781726 11.844422 12.253503 13.871838 3.108026 2.554769 1.768889 0.000000 2.123512 6.510118 5.324963 7.588966 8.559140 10.685400 6.671136 11.260040 9.925499 12.829581 2.189528 2.811639 1.110249 4.241305 5.189238 2.759275 6.606791 4.203971 5.112118 2.853047 4.085910 7.212208 8.873427 5.253489 9.331327 10.002965 11.485654 2.521967 3.091770 2.601054 3.146389 0.000000 2.122712 6.506265 5.341444 7.378646 8.673491 10.609076 7.087154 10.940177 9.463902 12.625161 2.188752 2.813336 1.110133 4.237879 5.177710 2.751010 6.581016 4.197248 5.092109 2.849111 4.067733 7.376755 8.673382 5.257634 9.273940 9.669304 11.284163 3.091731 2.517873 3.159949 2.595760 1.803911 0.000000 5.110855 2.616726 3.179029 11.393549 12.963210 14.857733 11.319097 14.924049 13.136984 16.795656 2.812595 2.198380 4.232955 1.107501 9.262475 6.448962 10.733486 8.496833 8.744011 7.096335 7.402566 11.636570 12.747712 2.135391 13.501259 13.594364 15.432736 3.156648 2.601178 3.103133 2.548178 4.801778 4.450614 0.000000 5.101664 2.626768 3.169303 11.522940 12.888940 14.909828 11.071332 15.149748 13.457759 16.943830 2.802231 2.197526 4.229632 1.107768 9.265220 6.446032 10.746170 8.500189 8.747285 7.097481 7.402174 11.535233 12.877483 2.134011 13.538189 13.822556 15.574387 2.595638 3.132697 2.554505 3.103069 4.459168 4.795606 1.763854 0.000000 4.651075 11.024160 9.541984 3.969003 4.166479 6.274968 2.656573 7.269722 6.626562 8.471806 6.485356 7.261147 4.957585 8.763369 2.184736 3.429254 2.785229 1.096004 3.436880 2.162139 3.913237 2.963844 4.914582 9.701135 5.012350 6.226419 7.206789 6.904594 6.885275 7.139033 7.110918 4.723731 4.697482 9.102755 9.119399 0.000000 4.554786 11.899086 11.193143 2.650369 4.969343 6.196393 4.712670 5.908935 4.286245 7.864090 6.957634 8.351383 5.872839 9.498685 2.171945 3.438373 2.698728 3.425848 1.094491 3.918908 2.170241 4.022416 3.888460 10.855542 4.932096 4.596054 6.513973 6.969048 6.947979 8.571861 8.550359 6.120178 6.093919 9.537050 9.543266 4.338604 0.000000 2.790888 8.554872 7.124799 5.760652 6.535618 8.627234 4.798338 9.328399 8.226625 10.774714 4.121970 4.794317 2.601707 6.305031 3.452579 2.193426 4.716036 2.167871 3.917967 1.093808 3.453156 5.239387 6.953155 7.235656 7.308644 8.140949 9.460702 4.644797 4.638723 4.697306 4.681598 2.364394 2.356270 6.690716 6.697102 2.469854 5.012234 0.000000 2.563915 9.602282 9.174508 4.975815 7.114635 8.612267 6.212835 8.347981 6.517341 10.345589 4.772928 6.274525 4.036028 7.237164 3.463414 2.167299 4.696204 3.912763 2.182612 3.435456 1.094309 5.939215 6.305443 8.671826 7.293762 7.006751 8.984620 4.680986 4.664762 6.633657 6.619943 4.518140 4.498026 7.210013 7.207792 5.007140 2.523409 4.348109 0.000000 5.730595 12.229418 10.808607 4.032173 3.255495 5.614733 1.016587 7.040424 6.803064 7.933050 7.665848 8.512943 6.208800 9.966461 2.694905 4.491717 2.706018 2.497023 3.856146 3.557205 4.610616 2.100110 4.705598 10.936360 4.423474 6.145856 6.734423 7.799099 8.208036 8.212901 8.591387 5.731177 6.285251 10.429329 10.114506 2.227759 4.473312 4.005769 5.605423 0.000000 7.478878 13.891102 12.365398 4.472950 2.452070 4.709526 1.019192 6.635145 7.002827 7.014061 9.402569 10.188848 7.928166 11.663993 4.026663 6.207619 3.384824 4.025525 5.259376 5.221904 6.218940 2.054098 4.633451 12.573407 3.824501 6.046333 5.997986 9.556757 9.942474 9.846035 10.209637 7.427267 7.925917 12.143428 11.834816 3.481078 5.662987 5.595144 7.196075 1.768151 0.000000 9.238706 16.356510 15.603657 3.812275 5.757820 4.796562 7.356118 2.564644 1.016826 4.807471 11.538439 12.859332 10.435476 14.005814 6.016856 8.109532 5.164412 7.249188 5.900098 8.204408 7.026790 5.994181 3.354219 15.320452 4.537687 2.070268 3.939031 11.760101 11.284151 13.218490 12.794329 10.821032 10.292731 13.843099 14.222492 7.610440 5.136140 9.160765 7.261488 7.817251 7.972076 0.000000 7.466624 14.635014 13.867662 2.398120 4.929781 4.755793 6.083599 3.264668 1.019743 5.570744 9.784040 11.107945 8.667282 12.269833 4.332534 6.328082 3.699097 5.580586 4.137105 6.464355 5.254307 4.795586 2.571008 13.584894 4.000788 2.053879 4.379789 10.000682 9.571025 11.449146 11.072918 9.045468 8.559585 12.146559 12.477206 6.056436 3.428195 7.445545 5.544574 6.388775 6.839453 1.782687 0.000000 8.215039 0.995887 2.396105 14.489246 15.694788 17.753146 13.811932 18.086496 16.446034 19.811656 5.804931 4.509969 7.049749 3.274561 12.216249 9.480189 13.667513 11.245808 11.887354 9.853133 10.593121 14.363666 15.816873 1.970945 16.405251 16.783573 18.462495 5.989450 5.989356 4.672691 4.679232 7.204767 7.205577 3.535160 3.540216 11.657543 12.762235 9.196157 10.509906 12.877104 14.501252 17.201678 15.478702 0.000000 12.430820 19.654826 18.508861 6.008493 5.604865 3.257057 7.913142 2.487260 4.749661 1.015954 14.773672 15.934941 13.426402 17.279708 8.344427 11.086738 6.929212 9.364255 8.876435 10.684467 10.248049 6.722945 4.663566 18.459898 4.380744 3.833646 2.071154 15.014135 14.770010 16.048784 15.814739 13.505570 13.229549 17.322924 17.526286 9.237209 8.318051 11.477345 10.791888 8.793311 7.962353 4.651603 5.715402 20.415472 0.000000 12.354463 19.497782 18.197604 6.032997 4.784734 2.497322 7.070462 3.260419 5.595181 1.016455 14.657396 15.728597 13.235531 17.139295 8.126700 10.965929 6.646224 8.995277 8.883288 10.383293 10.276226 6.072531 4.677386 18.245821 3.860963 4.381727 2.065474 14.896504 14.781373 15.724868 15.608466 13.175444 13.043639 17.291038 17.387195 8.707030 8.475161 11.085829 10.948480 8.032157 6.916316 5.786418 6.429193 20.213609 1.777850 0.000000 C17H19N7O3 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 0 0 350.22699999999975 AuxInfo=1/0/N:12,11,14,18,19,20,21,13,15,16,24,17,23,22,26,25,27,7,9,10,4,5,8,6,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2,24.2,26.1/rA:46OOO1N2N2N2NN2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s1s11;s12;;s1;s4s15;s15;s15;s16s18;s16s19;s5s7s17;s4;s2s3s14;s5s6s23;s8s9s23;s6s8s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s20;s21;s7;s7;s9;s9;s2;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7340606 0.0423979 0.0407861 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= 20100 NPrTT= 103909 LenC2= 13738 LenP2D= 42508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 269 269 270 270 270 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1266.14205622673 -1266.29782525490 -0.155769028171 -1266.43796728084 -0.140142025938 -1265.28596003788 1.152007242962 -1266.48141251542 -1.195452477544 -1266.59727791100 -0.115865395585 -1266.60129022980 -0.004012318796 -1266.60209992610 -0.000809696301 -1266.60218952068 -0.000089594577 -1266.60222664086 -0.000037120185 -1266.60226817927 -0.000041538406 -1266.60227371871 -0.000005539439 -1266.60226870835 0.000005010359 -1266.60227543072 -0.000006722375 -1266.60227565511 -0.000000224389 -1266.60227565755 -0.000000002436 -1266.60227565771 -0.000000000157 -1266.60227565775 -0.000000000041 -1266.60227565782 -0.000000000075 -1266.60227566 19 1.260760440043e+03 -7.273575341037e+03 2.587511467985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 1.48D+03 2.80D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 3.62D+02 2.25D+00. 138 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.17D+00 9.53D-02. 138 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 9.27D-04 2.38D-03. 105 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.99D-07 3.55D-05. 20 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.03D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 5.97D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 680 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.071 -13.199 239.112 -27.021 -6.712 132.804 879.717 -44.458 537.880 -72.088 -25.928 232.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5402.400S 2017-09-21T09:02:23.000+02:00 -18.81827 -18.79885 -18.77676 -14.01761 -14.01518 -14.01212 -14.00662 -13.98858 -13.98463 -13.97180 -10.04766 -9.99508 -9.98796 -9.98526 -9.97261 -9.96522 -9.96377 -9.94977 -9.93369 -9.92930 -9.92125 -9.91818 -9.91602 -9.91479 -9.91222 -9.91161 -9.91030 -1.02474 -0.97518 -0.94503 -0.92136 -0.89661 -0.86507 -0.84698 -0.82475 -0.79583 -0.78470 -0.77620 -0.75180 -0.71696 -0.69907 -0.68638 -0.66710 -0.62843 -0.61110 -0.60188 -0.57780 -0.56777 -0.55709 -0.53989 -0.53366 -0.52473 -0.51552 -0.50162 -0.48729 -0.48334 -0.46519 -0.45729 -0.45497 -0.44854 -0.44368 -0.43248 -0.42538 -0.41925 -0.41886 -0.41292 -0.40360 -0.40150 -0.39389 -0.38700 -0.38520 -0.37711 -0.36430 -0.35303 -0.35219 -0.34183 -0.33476 -0.33259 -0.32939 -0.32220 -0.31559 -0.30520 -0.29884 -0.29423 -0.28674 -0.28458 -0.27420 -0.25111 -0.24396 -0.24267 -0.23560 -0.21402 -0.21133 -0.20756 -0.19847 -0.17872 -0.17557 -0.08510 -0.05992 -0.05315 -0.04629 -0.01928 -0.00776 0.02923 0.04365 0.04732 0.06506 0.07216 0.07311 0.07693 0.08126 0.08975 0.09622 0.10997 0.11602 0.11918 0.12106 0.12716 0.12975 0.13192 0.13557 0.14508 0.14870 0.15552 0.15975 0.16366 0.16585 0.16867 0.17592 0.18281 0.19015 0.19059 0.19514 0.19986 0.20594 0.21682 0.21767 0.22185 0.22414 0.23019 0.24108 0.24309 0.24964 0.25511 0.25768 0.25972 0.26285 0.26701 0.27300 0.27834 0.28616 0.28834 0.29986 0.30586 0.30621 0.31252 0.31847 0.32604 0.33276 0.33638 0.34063 0.34501 0.34919 0.35640 0.35827 0.36295 0.36440 0.37203 0.37401 0.37811 0.38121 0.38527 0.39139 0.39459 0.41031 0.41435 0.41895 0.42260 0.42446 0.42766 0.42839 0.43279 0.43900 0.44518 0.45605 0.46193 0.46444 0.46752 0.47577 0.47926 0.48408 0.49440 0.49553 0.49936 0.49979 0.51939 0.52701 0.52940 0.54960 0.55786 0.56437 0.58481 0.59042 0.59742 0.60399 0.60969 0.61563 0.61902 0.61998 0.63526 0.64017 0.64734 0.65911 0.67178 0.68608 0.70353 0.71197 0.72733 0.73243 0.75211 0.75248 0.76721 0.76982 0.77873 0.79315 0.79939 0.80299 0.81330 0.81971 0.82968 0.84677 0.85110 0.85431 0.88154 0.89155 0.89622 0.90624 0.91052 0.93668 0.94097 0.94691 0.95256 0.96474 0.96873 0.97929 0.99316 1.00058 1.01006 1.02539 1.02706 1.04114 1.04974 1.06178 1.07977 1.10707 1.10833 1.11369 1.11573 1.12847 1.14579 1.15353 1.16644 1.18161 1.19991 1.21226 1.22903 1.28320 1.31898 1.32682 1.36903 1.37597 1.40517 1.44892 1.46948 1.48857 1.50105 1.53974 1.55723 1.58860 1.67021 1.79903 22.28538 22.37818 22.38496 22.47049 22.48645 22.49708 22.56168 22.56493 22.57142 22.59221 22.62688 22.64044 22.65828 22.68544 22.69877 22.71530 22.78054 31.46215 31.47464 31.47812 31.54139 31.56136 31.57480 31.60611 41.44407 41.51271 41.55859 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 45 46 O 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 C H H H H H H H H H H H H H H H H H H H -0.262288 -0.415112 -0.230576 -0.043120 -0.003427 -0.047265 -0.636953 -0.096920 -0.616936 -0.582896 -0.392832 -0.362367 -0.308841 -0.482733 0.320783 0.352660 -0.030637 -0.423078 -0.366510 -0.362502 -0.384558 0.051956 -0.115104 0.175251 -0.029064 0.139035 -0.046766 0.214312 0.214675 0.216732 0.215995 0.208068 0.210080 0.255076 0.254526 0.272914 0.255823 0.250219 0.251545 0.339930 0.331962 0.324957 0.347766 0.378174 0.326271 0.331776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 C -0.262288 -0.036938 -0.230576 -0.043120 -0.003427 -0.047265 0.034940 -0.096920 0.055787 0.075150 0.036155 0.070359 0.109307 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