Gaussian 09 GINC-KIMIK2029 CBGUSER 000100629 EM64L-G09RevD.01 25-Jul-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 320.2175999999998 0 1 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20796.inp" -scrdir="/scratch/" chk=000100629.chk nprocshared=4 mem=7GB #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 000100629 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 18 18 19 19 20 21 22 22 23 24 25 25 25 14 15 23 25 8 9 12 10 11 13 17 20 21 37 38 9 26 27 28 29 11 30 31 32 33 13 14 15 16 17 17 18 19 34 20 22 21 23 24 35 24 36 39 40 41 1.2264 1.2266 1.3631 1.4259 1.4598 1.4598 1.3687 1.4599 1.4598 1.3685 1.354 1.3457 1.4196 1.0112 1.0114 1.4919 1.0798 1.0809 1.0806 1.0801 1.492 1.0809 1.0798 1.0801 1.0805 1.3475 1.4949 1.4934 1.468 1.4656 1.3759 1.3915 1.4024 1.0879 1.4102 1.4054 1.3921 1.397 1.392 1.0877 1.3892 1.0862 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 8 9 10 11 17 21 21 37 4 4 9 9 26 4 4 8 8 28 5 5 11 11 30 5 5 10 10 32 4 4 13 5 5 12 1 1 12 2 2 13 14 14 17 6 6 15 16 16 19 18 18 20 6 6 19 7 7 20 19 19 24 3 3 21 22 22 23 3 3 3 39 39 40 3 4 4 5 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 12 12 13 13 20 37 38 38 26 27 26 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 13 14 14 12 15 15 12 16 16 13 17 17 17 18 18 15 16 16 19 34 34 20 22 22 19 21 21 20 23 23 24 35 35 21 24 24 23 36 36 39 40 41 40 41 41 116.9973 117.3622 117.3589 117.3633 117.3623 118.2885 119.9818 119.7113 120.2847 113.0703 117.5275 118.5671 117.6835 117.4969 119.2041 113.4353 116.3197 118.1038 117.5975 117.5145 113.0693 117.6896 118.5721 117.4975 113.4376 119.1904 118.1055 116.3308 117.5955 124.5743 114.5347 120.8909 124.6359 114.5695 120.7946 121.5572 120.2588 118.184 121.9022 119.6368 118.4611 120.9399 121.386 117.674 115.1804 124.0901 120.7295 119.9604 120.3855 119.6541 118.1669 121.579 120.2541 121.82 120.0481 118.1319 119.5667 118.8277 121.6056 120.4375 120.6069 118.9556 120.9714 119.0308 119.9978 119.5732 119.7622 120.6647 110.9523 110.3641 108.2438 109.9886 108.6109 108.6136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 23 23 23 12 12 12 12 8 8 9 9 13 13 13 13 10 10 11 11 20 20 17 17 37 37 38 38 26 26 27 27 30 30 31 31 4 4 14 14 4 4 13 13 5 5 12 12 1 1 12 12 2 2 13 13 14 14 18 18 14 14 17 17 16 16 34 34 18 18 22 22 18 18 20 20 6 6 19 19 7 7 20 20 19 19 35 35 3 3 21 21 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 8 8 9 9 12 12 12 12 10 10 11 11 13 13 13 13 17 17 20 20 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 21 24 39 40 41 26 27 28 29 13 14 13 14 30 31 32 33 12 15 12 15 15 16 19 21 20 23 20 23 28 29 28 29 32 33 32 33 5 15 5 15 1 16 1 16 2 17 2 17 17 18 17 18 6 16 6 16 6 15 6 15 19 34 19 34 20 22 20 22 6 21 6 21 24 35 24 35 7 23 7 23 3 24 3 24 23 36 23 36 22 36 22 36 -90.0006 89.9685 58.1734 -64.0058 177.2542 141.5094 -0.4787 2.9311 -142.2272 119.9907 -60.0105 49.7375 -130.2637 -0.471 141.4992 -142.2253 2.9113 120.0223 -60.0019 49.7649 -130.2592 179.95 0.0037 -0.0173 179.9667 178.5645 -1.4073 0.2757 -179.6961 -148.9045 -0.6837 2.6553 150.876 150.8934 2.6536 -0.6911 -148.9309 -0.0126 -179.9871 179.9886 0.0142 -0.0719 -179.9961 179.927 0.0027 0.0327 -179.9678 -179.9905 0.009 -179.9714 0.0239 -0.0461 179.9492 -0.0011 179.9472 179.9994 -0.0523 -179.9858 0.0707 0.0187 -179.9248 179.9772 0.0057 -0.0274 -179.9988 0.0148 -179.9776 179.9865 -0.0059 0.0082 -179.9761 -179.9993 0.0164 179.9793 -0.0255 -0.013 179.9822 0.04 -179.989 -179.9754 -0.0044 -0.0712 179.9599 179.9576 -0.0112 -0.0028 179.9634 -179.9981 -0.0319 -179.9547 0.0795 0.0148 -179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13791 LenP2D= 43627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.68D-05 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00999 0.01159 0.01415 0.01442 0.01493 0.01566 0.01729 0.01794 0.01949 0.01958 0.02011 0.02044 0.02051 0.02064 0.02101 0.02118 0.02124 0.02146 0.02183 0.02214 0.02276 0.02334 0.02490 0.02501 0.02686 0.02717 0.03625 0.03677 0.03700 0.04044 0.04270 0.04318 0.04469 0.04689 0.04765 0.10214 0.10889 0.11252 0.12261 0.12289 0.12371 0.12435 0.14559 0.15530 0.15756 0.15997 0.16002 0.16006 0.16034 0.16052 0.16117 0.16258 0.16722 0.17334 0.17694 0.22280 0.23067 0.23780 0.24237 0.24779 0.24848 0.24910 0.24961 0.24995 0.25019 0.25038 0.25065 0.25237 0.25325 0.28149 0.29536 0.30316 0.32158 0.32995 0.33258 0.33455 0.34106 0.34348 0.34461 0.34879 0.35050 0.35084 0.35359 0.35796 0.35840 0.35894 0.35923 0.35942 0.35978 0.35985 0.36012 0.36049 0.36133 0.36788 0.37216 0.39528 0.41497 0.42006 0.43198 0.43660 0.44437 0.45580 0.45622 0.45806 0.46152 0.46625 0.47333 0.48287 0.50430 0.51254 0.52870 0.54451 0.56937 0.60060 0.89002 0.92587 RFO step: Lambda=-1.12051487D-07. 1 2 0.00075462 0.00000030 0.00000068 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.42115 2.40799 2.66092 2.76660 2.80683 2.83119 2.64888 2.80467 2.82849 2.64406 2.54508 2.60447 2.59208 1.91947 1.93049 2.89246 2.06747 2.06799 2.07118 2.06800 2.89408 2.06805 2.06740 2.06798 2.07107 2.66123 2.79756 2.81348 2.81249 2.83988 2.73276 2.64489 2.69998 2.07022 2.74178 2.68915 2.72170 2.69083 2.65968 2.06872 2.68027 2.06834 2.09189 2.09201 2.07821 2.05438 2.18762 2.18383 2.19454 2.19265 2.07227 2.10103 2.04388 2.13827 2.00990 2.05704 2.08950 2.06638 2.00483 2.04881 2.01758 2.05852 2.09017 2.01500 2.05675 2.01086 2.06664 2.08906 2.00494 2.01824 2.04790 2.08957 2.05968 2.01497 2.09604 2.06311 2.11977 2.09447 2.05139 2.13299 2.12046 2.11245 2.05027 2.11383 2.12970 2.03965 2.11817 2.09120 2.07375 2.04710 2.13664 2.09935 2.10146 2.06879 2.11293 2.03226 2.16762 2.08331 2.14998 2.03248 2.10072 2.09030 2.12889 2.06400 2.09461 2.09049 2.09808 1.98214 2.18752 2.11352 2.11022 2.08126 2.09170 1.93977 1.93965 1.83731 1.91546 1.91531 1.91492 -3.14055 0.00078 1.06564 -1.07305 3.13815 2.34126 -0.11432 0.13103 -2.34227 2.45341 -0.78578 1.09529 -2.14391 -0.12444 2.33229 -2.33619 0.13672 2.44940 -0.78986 1.07986 -2.15940 3.12547 -0.00158 -0.00270 3.14080 -3.13873 0.00192 -0.00018 3.14046 -2.61607 -0.00284 -0.01190 2.60133 2.60137 -0.01297 -0.00271 -2.61705 -0.07244 -3.11167 -3.11319 0.13077 0.01862 -3.12076 3.06121 -0.07817 0.00428 -3.13842 3.04591 -0.09679 3.14078 0.01250 -0.00302 -3.13130 0.02805 -3.12776 -3.11242 0.01495 -3.12456 0.03201 0.00386 -3.12276 3.12678 -0.01201 -0.00184 -3.14063 -0.00203 3.14140 3.13669 -0.00306 0.00448 -3.13909 -3.13886 0.00076 3.13960 -0.00263 -0.00011 3.14085 -0.00315 3.13936 3.14029 -0.00039 0.00005 -3.14128 3.14071 -0.00063 -0.00091 3.14049 3.14131 -0.00047 -3.14000 0.00178 0.00130 -3.14010 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00006 0.00006 0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00003 0.00006 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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0.00011 -0.00014 0.00011 -0.00014 0.00009 -0.00013 0.00009 -0.00013 -0.00029 -0.00001 -0.00005 0.00023 0.00018 0.00002 -0.00011 -0.00027 -0.00013 -0.00001 0.00009 0.00021 0.00005 -0.00008 0.00022 0.00010 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00011 -0.00003 0.00020 0.00024 0.00011 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00002 -0.00001 -0.00012 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00005 0.00002 0.00008 0.00006 -0.00006 0.00000 0.00002 0.00001 0.00009 -0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00008 -0.00001 0.00005 -0.00003 0.00003 0.00005 0.00030 0.00027 -0.00018 -0.00022 -0.00002 0.00025 -0.00005 -0.00020 -0.00025 0.00024 -0.00026 0.00015 0.00007 -0.00018 0.00017 -0.00019 0.00012 0.00005 0.00013 -0.00019 0.00009 -0.00021 0.00008 0.00007 -0.00005 -0.00003 -0.00007 0.00004 -0.00009 0.00010 0.00002 0.00000 -0.00007 0.00006 0.00004 -0.00002 -0.00002 0.00007 -0.00004 -0.00003 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00000 -0.00003 0.00012 -0.00006 -0.00006 0.00002 0.00009 -0.00011 -0.00002 -0.00005 0.00015 -0.00007 -0.00014 0.00013 -0.00062 -0.00104 0.00136 0.00150 0.00127 -0.00006 -0.00015 0.00042 0.00033 0.00038 0.00078 0.00012 0.00052 0.00039 0.00045 -0.00030 -0.00021 -0.00021 -0.00029 0.00022 0.00014 0.00043 0.00018 -0.00013 0.00010 -0.00007 -0.00030 -0.00093 -0.00116 -0.00030 -0.00032 -0.00038 -0.00040 -0.00028 -0.00016 -0.00023 -0.00011 -0.00038 -0.00028 -0.00080 -0.00071 0.00007 0.00015 0.00047 0.00055 0.00041 0.00026 0.00032 0.00017 0.00021 -0.00007 0.00013 -0.00014 0.00010 0.00035 0.00025 0.00050 -0.00039 -0.00065 -0.00012 -0.00038 0.00027 0.00015 0.00000 -0.00011 0.00004 0.00008 0.00016 0.00020 0.00002 -0.00022 -0.00001 -0.00025 0.00005 -0.00006 0.00009 -0.00002 -0.00020 0.00002 0.00002 0.00024 -0.00025 0.00015 -0.00047 -0.00008 0.00007 0.00020 0.00019 0.00031 0.00036 0.00024 -0.00008 -0.00020 2.42114 2.40798 2.66090 2.76658 2.80686 2.83130 2.64885 2.80487 2.82873 2.64416 2.54510 2.60450 2.59208 1.91946 1.93051 2.89241 2.06750 2.06795 2.07120 2.06799 2.89396 2.06802 2.06741 2.06798 2.07107 2.66119 2.79761 2.81349 2.81256 2.83994 2.73270 2.64488 2.70001 2.07022 2.74187 2.68910 2.72171 2.69080 2.65966 2.06873 2.68036 2.06833 2.09194 2.09198 2.07824 2.05443 2.18791 2.18410 2.19436 2.19243 2.07224 2.10128 2.04383 2.13808 2.00965 2.05728 2.08924 2.06652 2.00489 2.04863 2.01775 2.05833 2.09029 2.01505 2.05688 2.01067 2.06673 2.08885 2.00502 2.01831 2.04785 2.08955 2.05961 2.01501 2.09596 2.06321 2.11979 2.09447 2.05132 2.13305 2.12051 2.11242 2.05025 2.11390 2.12967 2.03962 2.11819 2.09113 2.07380 2.04709 2.13664 2.09937 2.10146 2.06876 2.11296 2.03221 2.16769 2.08329 2.15000 2.03249 2.10069 2.09025 2.12888 2.06405 2.09464 2.09049 2.09805 1.98227 2.18746 2.11346 2.11024 2.08136 2.09159 1.93975 1.93960 1.83746 1.91539 1.91517 1.91505 -3.14117 -0.00026 1.06700 -1.07155 3.13943 2.34120 -0.11447 0.13144 -2.34194 2.45379 -0.78500 1.09541 -2.14338 -0.12406 2.33274 -2.33648 0.13652 2.44919 -0.79014 1.08008 -2.15926 3.12590 -0.00140 -0.00283 3.14090 -3.13880 0.00162 -0.00112 3.13930 -2.61637 -0.00316 -0.01228 2.60093 2.60110 -0.01313 -0.00294 -2.61716 -0.07282 -3.11195 -3.11399 0.13006 0.01868 -3.12062 3.06168 -0.07762 0.00469 -3.13816 3.04623 -0.09662 3.14099 0.01243 -0.00289 -3.13144 0.02816 -3.12741 -3.11217 0.01545 -3.12494 0.03136 0.00374 -3.12314 3.12705 -0.01186 -0.00184 -3.14074 -0.00199 3.14148 3.13685 -0.00287 0.00450 -3.13931 -3.13887 0.00051 3.13965 -0.00269 -0.00002 3.14083 -0.00335 3.13938 3.14031 -0.00015 -0.00020 -3.14114 3.14023 -0.00071 -0.00084 3.14069 3.14150 -0.00016 -3.13964 0.00202 0.00122 -3.14031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.003827 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980737e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 18 18 19 19 20 21 22 22 23 24 25 25 25 14 15 23 25 8 9 12 10 11 13 17 20 21 37 38 9 26 27 28 29 11 30 31 32 33 13 14 15 16 17 17 18 19 34 20 22 21 23 24 35 24 36 39 40 41 1.2812 1.2743 1.4081 1.464 1.4853 1.4982 1.4017 1.4842 1.4968 1.3992 1.3468 1.3782 1.3717 1.0157 1.0216 1.5306 1.0941 1.0943 1.096 1.0943 1.5315 1.0944 1.094 1.0943 1.096 1.4083 1.4804 1.4888 1.4883 1.5028 1.4461 1.3996 1.4288 1.0955 1.4509 1.423 1.4403 1.4239 1.4074 1.0947 1.4183 1.0945 1.107 1.107 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 8 9 10 11 17 21 21 37 4 4 9 9 26 4 4 8 8 28 5 5 11 11 30 5 5 10 10 32 4 4 13 5 5 12 1 1 12 2 2 13 14 14 17 6 6 15 16 16 19 18 18 20 6 6 19 7 7 20 19 19 24 3 3 21 22 22 23 3 3 3 39 39 40 3 4 4 5 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 12 12 13 13 20 37 38 38 26 27 26 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 13 14 14 12 15 15 12 16 16 13 17 17 17 18 18 15 16 16 19 34 34 20 22 22 19 21 21 20 23 23 24 35 35 21 24 24 23 36 36 39 40 41 40 41 41 117.7074 125.3413 125.1241 125.7379 125.6294 118.7321 120.3801 117.1057 122.514 115.1589 117.8595 119.7195 118.3946 114.8681 117.3882 115.5991 117.9443 119.7581 115.4508 117.8432 115.2137 118.41 119.6944 114.8745 115.6368 117.3362 119.7238 118.0111 115.4495 120.0943 118.2077 121.4539 120.0042 117.5361 122.2116 121.4935 121.0344 117.472 121.1137 122.023 116.8632 121.3621 119.8167 118.8169 117.2904 122.4206 120.2837 120.4049 118.5329 121.062 116.4398 124.1955 119.3646 123.1851 116.4527 120.3621 119.7653 121.9764 118.2582 120.0125 119.7763 120.2112 113.5685 125.3357 121.0958 120.9067 119.2476 119.8457 111.1406 111.1338 105.2702 109.7479 109.7393 109.7168 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 23 23 23 12 12 12 12 8 8 9 9 13 13 13 13 10 10 11 11 20 20 17 17 37 37 38 38 26 26 27 27 30 30 31 31 4 4 14 14 4 4 13 13 5 5 12 12 1 1 12 12 2 2 13 13 14 14 18 18 14 14 17 17 16 16 34 34 18 18 22 22 18 18 20 20 6 6 19 19 7 7 20 20 19 19 35 35 3 3 21 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 25 25 25 8 8 9 9 12 12 12 12 10 10 11 11 13 13 13 13 17 17 20 20 21 21 21 21 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 21 24 39 40 41 26 27 28 29 13 14 13 14 30 31 32 33 12 15 12 15 15 16 19 21 20 23 20 23 28 29 28 29 32 33 32 33 5 15 5 15 1 16 1 16 2 17 2 17 17 18 17 18 6 16 6 16 6 15 6 15 19 34 19 34 20 22 20 22 6 21 6 21 24 35 24 35 7 23 7 23 3 24 3 24 23 36 23 36 22 36 22 -179.94 0.0445 61.0565 -61.4813 179.8029 134.1442 -6.5502 7.5074 -134.2023 140.5702 -45.0221 62.7555 -122.8369 -7.1299 133.6304 -133.8537 7.8337 140.3401 -45.2554 61.8712 -123.7243 179.0761 -0.0903 -0.1545 179.9545 -179.8358 0.1099 -0.0105 179.9351 -149.8896 -0.1626 -0.6818 149.0452 149.0477 -0.7431 -0.1552 -149.9461 -4.1505 -178.2854 -178.3728 7.4923 1.0666 -178.8065 175.3944 -4.4787 0.2453 -179.8184 174.5177 -5.5459 179.9533 0.716 -0.1729 -179.4102 1.6073 -179.2075 -178.3284 0.8568 -179.0238 1.834 0.2209 -178.9212 179.1514 -0.6881 -0.1054 -179.9448 -0.1162 179.9891 179.7191 -0.1756 0.2565 -179.8566 -179.8435 0.0435 179.8857 -0.1505 -0.0062 179.9576 -0.1805 179.8719 179.9252 -0.0224 0.0029 -179.9823 179.9493 -0.0359 -0.0523 179.9369 179.9841 -0.0268 -179.909 0.102 0.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2175999999998 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332238 0.000000 8.362275 7.190402 0.000000 2.712464 4.780803 10.062454 0.000000 4.778951 2.718249 9.560340 2.901984 0.000000 4.747354 2.653013 4.773695 5.599302 4.789956 0.000000 7.330948 4.669008 2.783988 8.364647 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7.956038 3.762619 4.248307 7.954223 8.630613 8.750586 8.999807 6.303663 6.584074 5.019256 5.741899 3.782798 4.240109 2.520277 1.423035 2.480925 2.876698 0.000000 7.116592 6.392150 1.408098 8.870419 8.570769 3.692538 2.444933 9.579289 9.940698 9.065029 9.697911 7.524766 7.349710 6.543291 6.116876 5.080745 4.801930 4.274378 2.847786 2.458420 1.423924 2.458306 0.000000 6.581377 7.014223 2.510898 8.696173 8.851621 4.215894 3.737117 9.241884 9.814101 9.510844 9.937110 7.439050 7.530709 6.253798 6.491863 4.903664 5.038089 3.787793 2.451431 2.838857 2.474951 1.407441 1.418339 0.000000 9.414835 8.696324 1.464020 11.309377 10.998008 6.098740 4.180029 11.966968 12.377453 11.421662 12.118376 9.974888 9.799782 8.945051 8.533324 7.504580 7.254429 6.575365 5.159348 4.914338 3.719206 4.319473 2.458272 2.912447 0.000000 3.337017 6.995912 11.681895 2.187420 4.909462 7.495399 10.212622 1.094059 2.280381 6.159346 4.924882 3.389652 4.602610 3.807792 5.913635 5.293383 6.168789 6.110841 7.516801 8.073685 9.511186 8.551016 10.311337 9.884036 12.672678 0.000000 2.607112 6.227306 10.483950 2.218751 4.634753 6.441121 9.080122 1.094334 2.265711 6.079110 5.198882 2.815592 4.044208 2.962166 5.113539 4.294461 5.185523 5.056260 6.401189 6.951285 8.357397 7.427164 9.131099 8.722100 11.464314 1.844317 0.000000 4.368398 5.160558 10.971457 2.226345 3.034709 6.438800 9.033666 2.261935 1.096021 4.387490 3.645708 2.817608 3.200542 3.927330 4.437870 4.998724 5.205132 6.183449 7.321650 7.370307 8.677875 8.588543 9.744203 9.701239 12.160145 3.181584 2.564665 0.000000 4.873107 6.059067 12.143179 2.204309 3.415786 7.506745 10.184176 2.281040 1.094340 4.469379 3.209912 3.403048 3.879474 4.623906 5.341442 5.902264 6.198736 7.101108 8.341910 8.457273 9.812850 9.608102 10.881609 10.786900 13.330776 2.616171 3.182410 1.851948 0.000000 6.230253 2.617147 9.437458 4.631098 2.217559 4.988551 6.967158 6.077932 5.203574 1.094363 2.266687 4.044780 2.820549 5.101405 2.966853 5.170048 4.302659 6.457363 6.983420 6.282388 7.186949 8.364613 8.527447 9.037923 10.827748 6.727457 6.643716 5.245161 5.331385 0.000000 6.995442 3.311844 10.569538 4.907429 2.187011 6.033566 7.997197 6.161373 4.931377 1.094021 2.280852 4.599684 3.388145 5.896100 3.795930 6.147438 5.294733 7.514875 8.109139 7.391679 8.296116 9.526171 9.678732 10.218208 11.991061 6.883146 6.731359 4.729954 4.906585 1.844375 0.000000 6.069815 4.857991 11.783668 3.408378 2.203467 7.036315 9.474996 4.464500 3.208807 2.281430 1.094329 3.875359 3.402862 5.331402 4.625274 6.180560 5.912568 7.549645 8.528550 8.237384 9.422735 9.916207 10.676455 10.890358 13.108372 4.901182 5.327081 3.494705 2.750568 3.182983 2.616022 0.000000 5.175248 4.377705 10.743537 3.021678 2.224423 6.130615 8.583878 4.375650 3.640484 2.263430 1.095964 3.198921 2.823544 4.433582 3.943995 5.192695 5.016298 6.481121 7.442410 7.227508 8.427464 8.782987 9.611764 9.763343 12.018455 4.716110 5.233709 4.180159 3.491313 2.566901 3.182717 1.851876 0.000000 2.500694 5.837647 6.370406 5.073933 6.303811 3.939200 5.882428 5.338218 6.244233 7.369795 7.190886 4.150792 4.922656 2.683186 4.704900 2.150317 3.440166 1.095511 2.203801 3.460694 4.698774 2.803960 4.965772 4.199678 7.096472 5.825863 4.834952 6.390233 7.203642 7.220658 8.250146 7.977421 6.897257 0.000000 5.114577 7.272278 4.679159 7.632555 8.461837 4.663612 5.343020 7.931634 8.781662 9.354062 9.443420 6.576122 7.065797 5.176943 6.409413 4.168558 4.919465 2.779351 2.184198 3.475232 3.971393 1.094721 3.449262 2.174830 4.977627 8.427117 7.351887 8.813124 9.763150 9.022294 10.177306 10.318695 9.162952 2.616469 0.000000 7.378851 8.108409 2.784585 9.639236 9.917589 5.310250 4.621645 10.107959 10.763331 10.592588 10.987230 8.422197 8.582729 7.174790 7.576369 5.886138 6.112312 4.678520 3.439125 3.933371 3.461904 2.164292 2.180552 1.094518 2.594406 10.703992 9.545659 10.667334 11.746543 10.112639 11.309764 11.936835 10.782139 4.913837 2.493074 0.000000 8.389176 5.632582 2.371487 9.418854 8.297605 3.750990 1.015738 10.373666 10.344568 8.432421 9.434513 8.017682 7.373073 7.474883 5.912002 6.021700 5.097302 5.796030 4.582428 3.359167 2.079046 4.847814 2.660179 4.069412 3.761883 11.225730 10.075721 10.011982 11.181138 7.806296 8.816728 10.408536 9.526862 6.758360 5.927220 4.783234 0.000000 7.175180 3.847428 3.737344 7.845591 6.538278 2.323470 1.021570 8.883087 8.722206 6.659993 7.684644 6.456903 5.683316 6.121230 4.201564 4.762291 3.603368 4.908504 4.018753 2.574809 2.049877 4.794512 3.346190 4.523924 5.201246 9.762762 8.677903 8.386370 9.513054 6.074919 7.042426 8.644032 7.835290 5.976103 5.873649 5.485548 1.786284 0.000000 9.367361 9.036642 2.130203 11.379946 11.235484 6.382690 4.701020 11.913376 12.387636 11.782420 12.417782 10.077428 10.000520 8.984022 8.791349 7.587725 7.461382 6.575477 5.206066 5.143441 4.091225 4.237599 2.777495 2.894576 1.106982 12.625125 11.321303 12.131930 13.383570 11.273468 12.345548 13.368295 12.351534 7.000364 4.764690 2.388229 4.383082 5.699031 0.000000 9.379686 9.035886 2.130167 11.390683 11.225901 6.385252 4.701853 12.051920 12.547973 11.641430 12.257171 10.089406 9.993136 8.994847 8.789511 7.593824 7.465040 6.582319 5.211703 5.147344 4.093621 4.243850 2.780431 2.899760 1.107046 12.681862 11.586429 12.425336 13.480472 11.001537 12.287384 13.271854 12.058347 7.009090 4.771442 2.392848 4.383357 5.700339 1.810827 0.000000 10.412021 9.269819 2.049601 12.195858 11.703150 6.811734 4.577836 12.903269 13.239499 12.036019 12.828655 10.837945 10.563372 9.878245 9.234200 8.415354 8.039016 7.565345 6.138819 5.732763 4.418033 5.386300 3.335416 3.984253 1.099742 13.637209 12.417965 12.984703 14.178599 11.408467 12.546502 13.824214 12.763105 8.140055 6.074070 3.688727 3.936209 5.581782 1.804763 1.804566 0.000000 0.5290742 0.1116284 0.0938968 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= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13569 LenP2D= 42651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 266 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1138.25197878065 -1138.34872529331 -0.096746512666 -1138.45938796552 -0.110662672207 -1137.82751795577 0.631870009751 -1138.53424134680 -0.706723391028 -1138.58439999984 -0.050158653042 -1138.58500234010 -0.000602340259 -1138.58529736453 -0.000295024427 -1138.58532880281 -0.000031438285 -1138.58533969704 -0.000010894226 -1138.58538445240 -0.000044755358 -1138.58538436159 0.000000090808 -1138.58538491666 -0.000000555076 -1138.58538528059 -0.000000363921 -1138.58538536082 -0.000000080233 -1138.58538536948 -0.000000008659 -1138.58538536986 -0.000000000379 -1138.58538536990 -0.000000000042 -1138.58538536994 -0.000000000045 -1138.58538537 19 1.135587886886e+03 -6.902638562405e+03 2.505817026645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27111551e-01 -1.93728812e-02 -6.53570391e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012819096 -0.066760673 0.008417609 0.000957132 0.063502661 -0.008368153 0.021931901 0.022597641 0.026039966 -0.004354264 0.005669047 0.013682860 -0.003627378 -0.005244256 -0.013539808 -0.016379747 0.016461789 -0.002579097 -0.001672154 -0.028106899 0.001244937 -0.008309986 -0.026547224 -0.001609984 -0.025401787 0.004826936 -0.011241747 -0.000160396 0.028036815 0.001354040 -0.026904314 0.002803138 0.008908109 0.030741198 -0.035995028 0.007727855 0.037872625 0.023942674 -0.004915896 0.002849474 0.051742262 -0.004699281 -0.013738192 -0.036371006 0.002698107 0.002758717 -0.032029949 0.004081659 0.021647796 0.036146710 -0.004041770 -0.010036704 -0.011722303 0.001204735 0.000977372 -0.023662153 0.002825491 -0.012384205 -0.007550793 0.001674888 0.029621284 0.072680100 -0.007679463 0.010576850 -0.015253028 0.002628454 -0.011339808 -0.010872912 -0.003001995 -0.006312027 -0.020270687 0.002313877 0.009506549 0.001645034 -0.015708608 -0.002623336 -0.010428363 -0.001900140 0.005336491 -0.005021048 -0.005647261 0.000951157 0.009364408 -0.004317375 -0.010360187 0.003106255 -0.002232154 0.006082085 0.003342948 0.005892990 0.000303883 0.010723610 0.001802434 -0.010975102 0.000065157 0.001308471 -0.002120871 -0.009293657 0.004297279 -0.003013865 -0.004407397 0.000590210 -0.003088843 -0.004794554 0.000759129 0.006385665 -0.000613288 0.000783703 0.004408821 0.000231182 0.002747130 -0.008152901 -0.000040822 -0.000027033 -0.004599589 0.003062813 -0.008375446 0.001112140 -0.007209285 -0.006189606 0.004353612 0.002244145 0.003090885 0.072680100 0.017290418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.64031696576 -1138.64035614944 -0.000039183676 -1138.64035535894 0.000000790496 -1138.64035599530 -0.000000636352 -1138.64035634931 -0.000000354015 -1138.64035642840 -0.000000079086 -1138.64035643883 -0.000000010437 -1138.64035643967 -0.000000000839 -1138.64035643977 -0.000000000093 -1138.64035643982 -0.000000000053 -1138.64035643982 -0.000000000002 -1138.64035644 11 1.133373085174e+03 -6.795732109778e+03 2.454132743718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 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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 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 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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 1.13253 0.85915 0.97324 0.87656 1.34037 1.04237 0.97977 0.43028 0.22069 0.36696 1.13255 0.85912 0.97734 0.86934 1.34866 1.04589 0.96411 0.41757 0.21351 0.35555 1.13230 0.85941 0.94099 0.90284 0.95552 1.16490 1.31366 0.15132 0.38336 0.48433 1.15946 0.83068 0.84269 0.81083 0.95147 0.96830 1.07893 0.06250 0.12668 0.32018 1.15944 0.83070 0.84199 0.80628 0.97947 0.95894 1.06407 0.11314 0.09583 0.29884 1.15970 0.83028 0.88126 0.76932 0.93486 1.16872 0.82970 -0.11461 0.25604 0.27489 1.15903 0.83137 0.81669 0.75224 1.01586 0.95621 1.18499 0.21616 0.19227 0.52324 1.17432 0.81428 0.75386 0.60652 0.90318 0.84220 0.88869 0.15781 0.06674 0.18493 1.17432 0.81428 0.75155 0.60782 0.86986 0.89198 0.87214 0.15676 0.11727 0.15539 1.17432 0.81428 0.75408 0.60656 0.91815 0.83907 0.87645 0.15548 0.07704 0.17680 1.17432 0.81428 0.75171 0.60770 0.88265 0.89380 0.85760 0.14708 0.13693 0.14540 1.17433 0.81379 0.75590 0.42244 0.84384 0.91698 0.82526 -0.03115 -0.04655 0.24152 1.17435 0.81382 0.75674 0.43067 0.86135 0.89768 0.82252 -0.04969 -0.06111 0.23783 1.17451 0.81367 0.77928 0.38716 0.92972 0.85815 0.71642 0.22923 0.07809 0.19492 1.17453 0.81369 0.78100 0.36535 0.92053 0.86125 0.71762 0.19835 0.07688 0.18660 1.17430 0.81376 0.75068 0.45082 0.91862 0.91219 0.79516 -0.20130 -0.30712 0.24024 1.17434 0.81373 0.75702 0.47629 0.88516 0.91325 0.78587 0.04925 0.14773 0.22161 1.17438 0.81382 0.75308 0.61012 0.92348 0.97061 0.71287 0.03083 0.24572 0.21195 1.17431 0.81385 0.75562 0.40179 0.93199 0.90908 0.78253 -0.14705 -0.35285 0.20788 1.17427 0.81380 0.75438 0.41153 0.87802 0.90551 0.82557 -0.00253 0.14471 0.23794 1.17434 0.81385 0.76330 0.34367 0.94366 0.84821 0.79506 -0.01194 -0.03249 0.18589 1.17432 0.81406 0.74336 0.58124 0.90166 0.93643 0.79055 0.11856 0.17689 0.25905 1.17436 0.81393 0.76620 0.33992 0.78699 0.90939 0.85761 -0.06410 -0.00232 0.21955 1.17433 0.81406 0.74630 0.55009 0.94477 0.90111 0.78586 0.12128 0.02476 0.27924 1.17435 0.81430 0.74848 0.68809 0.74671 0.91901 0.96818 0.09835 0.18689 0.18717 0.51408 0.24713 0.51121 0.23334 0.51149 0.23538 0.51535 0.25307 0.51120 0.23251 0.51396 0.24623 0.51532 0.25294 0.51148 0.23471 0.50928 0.18951 0.51450 0.24284 0.51502 0.24597 0.48816 0.17937 0.47774 0.16367 0.51141 0.26299 0.51139 0.26300 0.51281 0.24177 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 O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221932 -0.183646 -0.288632 -0.151719 -0.148712 0.009834 -0.648043 -0.392527 -0.411369 -0.392225 -0.411478 0.083657 0.115859 -0.161160 -0.095778 0.452657 -0.224244 -0.446876 0.522861 -0.143216 0.176442 -0.496103 0.198478 -0.341793 -0.531526 0.238790 0.255457 0.253123 0.231579 0.256290 0.239810 0.231741 0.253814 0.301215 0.242664 0.239003 0.332468 0.358590 0.225605 0.225618 0.245425 0.00000 8.29060856e-01 -1.55333589e-01 -5.06186485e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1073 -0.3948 -0.0129 2.1440 -80.2284 -147.7246 -144.9547 -5.5387 -2.0258 5.8669 44.0742 -23.4221 -20.6521 -5.5387 -2.0258 5.8669 156.6885 -5.2934 48.1839 33.0183 -5.9500 -2.4283 -13.6792 -6.7568 16.0922 -20.6892 -8563.3594 -2368.5588 -331.8853 -113.8969 90.6427 -29.8681 -78.7875 222.4690 -93.1134 -2108.0483 -2039.4480 -469.2479 14.0120 52.6587 -12.6024 0 -1138.6403564 5.229E-9 2.993E-5 32.768077,-17.4137307,-15.3543463,-4.1178691,-1.5061598,4.3619272 C01 [X(C18H16N4O3)] 0.8290609 -0.1553336 -0.0050619 @ 0.000003849 -0.000001821 -0.000003106 0.000004100 0.000001709 0.000005533 -0.000003980 -0.000040255 -0.000032031 0.000072913 0.000022445 -0.000040609 0.000022786 -0.000009786 -0.000138181 -0.000012821 0.000019499 0.000017008 0.000038404 -0.000040855 0.000003504 0.000029719 0.000002282 -0.000044874 -0.000078473 -0.000040980 0.000048427 0.000005565 0.000021409 0.000072831 -0.000031329 0.000025848 0.000032426 -0.000012352 0.000046026 0.000063921 0.000010018 -0.000100268 0.000030908 -0.000008155 -0.000027242 0.000020111 -0.000019036 0.000034095 -0.000041264 0.000030881 0.000020554 -0.000024723 0.000002849 -0.000016271 0.000022578 -0.000013089 0.000005387 -0.000005751 0.000020058 -0.000057032 0.000017497 -0.000009158 0.000006957 -0.000025308 0.000019514 0.000005109 0.000019461 0.000007111 0.000031914 -0.000015859 0.000008741 0.000069845 -0.000001192 -0.000040251 -0.000056106 0.000019532 -0.000004591 0.000038092 0.000062674 -0.000012936 0.000012515 0.000027136 -0.000013803 -0.000012038 0.000008555 0.000020026 -0.000012196 -0.000005765 -0.000005150 -0.000000386 -0.000012044 -0.000006143 0.000004346 -0.000005322 -0.000018591 -0.000013206 -0.000018296 -0.000005427 0.000008289 0.000000561 0.000004597 0.000004203 0.000000884 -0.000006100 -0.000002185 0.000008869 0.000004940 -0.000000430 0.000012333 0.000011230 0.000012065 -0.000000765 -0.000020298 0.000027361 0.000001616 -0.000009392 0.000013230 -0.000023464 0.000007589 -0.000003792 -0.000017663 -0.000008888 -0.000000861 -0.000027993 0.000015072 0.000002530 -0.000012154 320.2175999999998 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000100629 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2175999999998 0 1 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21832.inp" -scrdir="/scratch/" chk=000100629-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 000100629 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000164 0.000040 0.027611 0.006677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.139586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.5858874561 282 664 282 88 88 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 41 41 41 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 0 320.2175999999998 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.533858 0.000000 8.513885 7.278098 0.000000 2.815973 4.840928 10.175456 0.000000 4.840620 2.798145 9.661114 2.812169 0.000000 4.858321 2.798603 4.764719 5.672324 4.902245 0.000000 7.406252 4.751478 2.716316 8.404974 7.351466 2.735512 0.000000 2.910762 6.092774 10.926447 1.485312 4.117698 6.650131 9.362525 0.000000 3.980567 5.473068 11.216012 1.498200 3.109975 6.656639 9.343477 1.530623 0.000000 6.095042 2.899882 10.032044 4.114499 1.484166 5.410727 7.559925 5.477702 4.414164 0.000000 5.482505 3.974687 10.794226 3.102175 1.496775 6.077690 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4.437870 4.998724 5.205133 6.183449 7.321650 7.370307 8.677875 8.588543 9.744203 9.701240 12.160145 3.181584 2.564665 0.000000 4.873107 6.059068 12.143179 2.204309 3.415786 7.506745 10.184176 2.281040 1.094340 4.469379 3.209912 3.403048 3.879475 4.623906 5.341442 5.902263 6.198736 7.101108 8.341910 8.457272 9.812849 9.608101 10.881610 10.786901 13.330776 2.616172 3.182411 1.851948 0.000000 6.230253 2.617147 9.437457 4.631098 2.217559 4.988551 6.967158 6.077932 5.203574 1.094363 2.266687 4.044780 2.820549 5.101405 2.966853 5.170048 4.302659 6.457363 6.983420 6.282388 7.186949 8.364612 8.527448 9.037923 10.827748 6.727458 6.643717 5.245161 5.331386 0.000000 6.995443 3.311844 10.569538 4.907429 2.187011 6.033566 7.997197 6.161373 4.931377 1.094021 2.280852 4.599685 3.388146 5.896100 3.795931 6.147439 5.294733 7.514875 8.109140 7.391679 8.296116 9.526171 9.678733 10.218209 11.991062 6.883147 6.731359 4.729954 4.906585 1.844375 0.000000 6.069815 4.857991 11.783667 3.408378 2.203468 7.036316 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4.018754 2.574810 2.049877 4.794512 3.346191 4.523925 5.201246 9.762762 8.677902 8.386370 9.513054 6.074919 7.042426 8.644032 7.835289 5.976103 5.873648 5.485549 1.786285 0.000000 9.367362 9.036643 2.130203 11.379946 11.235484 6.382690 4.701021 11.913376 12.387636 11.782421 12.417783 10.077429 10.000520 8.984022 8.791349 7.587726 7.461382 6.575478 5.206066 5.143442 4.091225 4.237600 2.777495 2.894576 1.106983 12.625125 11.321303 12.131930 13.383571 11.273468 12.345548 13.368295 12.351534 7.000365 4.764691 2.388230 4.383081 5.699031 0.000000 9.379685 9.035886 2.130167 11.390683 11.225901 6.385251 4.701853 12.051919 12.547973 11.641429 12.257171 10.089406 9.993136 8.994847 8.789510 7.593824 7.465040 6.582319 5.211702 5.147344 4.093621 4.243850 2.780431 2.899759 1.107046 12.681862 11.586429 12.425335 13.480472 11.001537 12.287384 13.271854 12.058347 7.009090 4.771441 2.392848 4.383356 5.700340 1.810828 0.000000 10.412022 9.269819 2.049602 12.195858 11.703151 6.811734 4.577836 12.903269 13.239499 12.036019 12.828656 10.837946 10.563372 9.878246 9.234200 8.415355 8.039016 7.565345 6.138819 5.732764 4.418034 5.386300 3.335416 3.984253 1.099741 13.637209 12.417964 12.984703 14.178599 11.408468 12.546503 13.824215 12.763106 8.140056 6.074069 3.688727 3.936209 5.581783 1.804763 1.804566 0.000000 C18H16N4O3 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 0 320.2175999999998 AuxInfo=1/0/N:25,22,24,8,9,10,11,18,19,16,23,21,20,17,12,13,14,15,7,6,4,5,1,2,3/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1/rA:41O1O1ONNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4s8;s5;s5s10;s4;s5s12;s1s12;s2s13;s14;s6s15s16;s16;s18;s6s19;s7s20;s19;s3s21;s22s23;s3;s8;s8;s9;s9;s10;s10;s11;s11;s18;s22;s24;s7;s7;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5290742 0.1116284 0.0938968 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= 16653 NPrTT= 86478 LenC2= 13569 LenP2D= 42651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.11D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1138.31779819086 -1138.39499389288 -0.077195702018 -1138.49602788392 -0.101033991039 -1137.90803699070 0.587990893222 -1138.59673797877 -0.688700988071 -1138.63344184934 -0.036703870574 -1138.63663995540 -0.003198106061 -1138.64012427659 -0.003484321188 -1138.64024130177 -0.000117025173 -1138.64025698774 -0.000015685978 -1138.64025858935 -0.000001601609 -1138.64039404320 -0.000135453849 -1138.64039429000 -0.000000246792 -1138.64039408615 0.000000203846 -1138.64039479306 -0.000000706915 -1138.64039484700 -0.000000053934 -1138.64039484994 -0.000000002941 -1138.64039485114 -0.000000001196 -1138.64039485135 -0.000000000216 -1138.64039485136 -0.000000000007 -1138.64039485140 -0.000000000041 -1138.64039485 21 1.133372878504e+03 -6.795731630083e+03 2.454132469271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489444. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.33D+03 5.29D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.60D+03 6.29D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.17D+00 1.68D-01. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.44D-03 3.86D-03. 100 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.13D-07 3.71D-05. 18 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.63D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 8.63D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 559.851 -0.027 289.899 0.211 10.059 112.830 1281.697 -65.722 973.132 -9.645 89.525 193.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4621.200S 2017-07-25T12:43:02.000+02:00 -18.80689 -18.74256 -18.74084 -14.02965 -14.02893 -14.00793 -14.00399 -9.98319 -9.98053 -9.97065 -9.96248 -9.95778 -9.95413 -9.95331 -9.94750 -9.94261 -9.94227 -9.94188 -9.93844 -9.93810 -9.92369 -9.92178 -9.92113 -9.92013 -9.90931 -0.98087 -0.94063 -0.93578 -0.91051 -0.89826 -0.87753 -0.83922 -0.77217 -0.76569 -0.73352 -0.70337 -0.67980 -0.67673 -0.65048 -0.62531 -0.60281 -0.57659 -0.56999 -0.56352 -0.55579 -0.54650 -0.51380 -0.50949 -0.49289 -0.48228 -0.47364 -0.47126 -0.45440 -0.44969 -0.44488 -0.43719 -0.43257 -0.42470 -0.41400 -0.39641 -0.39219 -0.38702 -0.37259 -0.36656 -0.35660 -0.35294 -0.34868 -0.34515 -0.34201 -0.33668 -0.33404 -0.32921 -0.32292 -0.32169 -0.30278 -0.30178 -0.29838 -0.29383 -0.28619 -0.27034 -0.24662 -0.23803 -0.22233 -0.21764 -0.19855 -0.19430 -0.16891 -0.16661 -0.12198 -0.09188 -0.04080 -0.01555 0.00634 0.02001 0.02617 0.05284 0.05455 0.06389 0.07711 0.08028 0.08463 0.08924 0.09537 0.09683 0.10143 0.11369 0.11973 0.12363 0.13355 0.13997 0.14121 0.14784 0.15099 0.15547 0.15878 0.17328 0.18186 0.18736 0.19544 0.20047 0.20772 0.21009 0.21391 0.21875 0.22074 0.23111 0.24063 0.24297 0.24446 0.24696 0.24964 0.25256 0.26057 0.26222 0.26364 0.26620 0.27040 0.27902 0.28363 0.28597 0.29341 0.29479 0.29548 0.31209 0.31522 0.31822 0.32910 0.33603 0.33692 0.34024 0.34797 0.34977 0.35256 0.36381 0.36493 0.37227 0.37675 0.37988 0.38653 0.38971 0.39589 0.39666 0.40413 0.41189 0.41667 0.42024 0.42223 0.42751 0.44445 0.45035 0.45307 0.45904 0.46931 0.47588 0.48369 0.48546 0.49842 0.50481 0.50905 0.52369 0.53261 0.54965 0.55368 0.55830 0.57163 0.57372 0.57998 0.59044 0.61250 0.61749 0.63068 0.64093 0.64665 0.65699 0.67785 0.69199 0.70342 0.71247 0.72829 0.73829 0.75830 0.77847 0.78533 0.78753 0.79936 0.81064 0.82714 0.83464 0.83699 0.86087 0.87201 0.89310 0.90124 0.90621 0.91087 0.92730 0.93789 0.95496 0.97222 0.98904 0.99690 1.00266 1.00735 1.02281 1.03305 1.03527 1.05484 1.06732 1.06997 1.08750 1.09197 1.10628 1.11062 1.11927 1.13101 1.14072 1.14527 1.16828 1.18242 1.18892 1.20374 1.21057 1.22105 1.23167 1.24748 1.24884 1.27661 1.31831 1.39148 1.40836 1.45169 1.50222 1.52509 1.56357 1.69954 1.76413 1.78987 22.24880 22.41422 22.46488 22.48529 22.50410 22.53952 22.57570 22.57880 22.57993 22.60362 22.61081 22.64777 22.67891 22.71720 22.72888 22.75058 22.77882 22.79835 31.50182 31.51790 31.54501 31.58724 41.54844 41.56098 41.58823 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 O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.221944 -0.183619 -0.288616 -0.151777 -0.148713 0.009892 -0.647957 -0.392501 -0.411348 -0.392181 -0.411578 0.083505 0.116152 -0.161124 -0.095879 0.452963 -0.224473 -0.447045 0.523104 -0.143306 0.176323 -0.496144 0.198233 -0.341612 -0.531557 0.238800 0.255442 0.253135 0.231577 0.256273 0.239784 0.231756 0.253814 0.301232 0.242659 0.238984 0.332474 0.358592 0.225618 0.225635 0.245426 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 O N N N N C C C C C C C C C C C C C C C C C C -0.221944 -0.183619 -0.288616 -0.151777 -0.148713 0.009892 0.043108 0.101740 0.073364 0.103875 0.073991 0.083505 0.116152 -0.161124 -0.095879 0.452963 -0.224473 -0.145812 0.523104 -0.143306 0.176323 -0.253484 0.198233 -0.102629 0.165123 0.00000 -8.25931713e-01 -1.65404701e-01 -4.10875350e-02 5.59851243e+02 -2.68949627e-02 2.89899441e+02 2.11312650e-01 1.00590438e+01 1.12829625e+02 -2.0047 0.0005 0.0006 0.0008 4.4714 8.6852 31.0557 45.8964 59.2359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0482 45.8910 59.2342 76.6528 91.6574 107.6977 114.8587 118.5842 134.8777 141.4408 164.8005 177.7324 199.3534 200.4443 221.2158 241.5894 261.5960 281.1029 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