Gaussian 09 GINC-KIMIK2080 CBGUSER 000072172 EM64L-G09RevD.01 8-Jun-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 284.1821999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25019.inp" -scrdir="/scratch/" chk=000072172.chk nprocshared=4 mem=3GB #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 000072172 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 11 40 13 17 45 17 9 13 31 10 38 39 8 9 23 24 14 15 25 17 26 11 12 27 13 28 16 29 30 32 33 34 35 36 37 18 19 20 41 21 42 22 43 22 44 46 1.4199 0.9727 1.2293 1.3544 0.9809 1.2263 1.4399 1.3886 1.0144 1.4695 1.0191 1.0193 1.5456 1.536 1.0985 1.099 1.5334 1.5271 1.0973 1.5206 1.098 1.5435 1.5456 1.0962 1.5268 1.095 1.5109 1.0987 1.0991 1.0951 1.0946 1.0957 1.0926 1.0945 1.0968 1.3854 1.3854 1.3949 1.0862 1.3949 1.0856 1.3947 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 11 17 9 9 13 10 10 38 8 8 8 9 9 23 7 7 7 14 14 15 5 5 5 7 7 17 6 6 6 11 11 12 1 1 1 10 10 13 10 10 10 16 16 29 2 2 5 8 8 8 32 32 33 8 8 8 35 35 36 12 12 18 3 3 4 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 45 13 31 31 38 39 39 9 23 24 23 24 24 14 15 25 15 25 25 7 17 26 17 26 26 11 12 27 12 27 27 10 13 28 13 28 28 16 29 30 29 30 30 5 11 11 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 4 9 9 20 41 41 21 42 42 22 43 43 22 44 44 21 46 46 107.4979 111.9832 122.8731 117.5732 119.1998 109.9866 109.4456 105.9811 117.6915 108.4921 107.8022 108.6279 108.3244 105.2059 109.2186 113.85 107.4009 109.4088 108.6379 108.1897 112.2687 113.1565 106.1731 112.9434 107.9651 103.5755 108.0908 110.4086 107.6164 112.4692 110.1498 108.0014 110.1918 108.5557 108.3664 111.8186 110.9147 106.8621 113.4774 110.653 109.4679 109.295 108.6777 104.8988 124.8084 122.4327 112.7493 110.959 112.3319 110.1557 108.323 107.5328 107.3516 113.3802 111.5058 109.2743 109.5722 105.792 106.9635 119.2996 119.3098 121.3906 122.2786 114.5235 123.1454 119.3048 121.2191 119.4758 119.2965 121.4998 119.2002 119.9994 120.0041 119.9964 120.0003 120.0024 119.9971 120.0082 120.0037 119.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 40 40 40 45 45 13 13 13 31 31 31 9 9 31 31 38 38 38 39 39 39 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 15 15 15 25 25 25 7 7 7 14 14 14 25 25 25 5 5 7 7 26 26 6 6 6 12 12 12 27 27 27 6 6 6 11 11 11 27 27 27 1 1 10 10 28 28 10 10 29 29 30 30 12 12 19 19 12 12 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 44 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 17 17 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 13 28 4 9 7 17 26 7 17 26 2 11 2 11 11 12 27 11 12 27 14 15 25 14 15 25 14 15 25 5 17 26 5 17 26 5 17 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 1 13 28 1 13 28 1 13 28 16 29 30 16 29 30 16 29 30 2 5 2 5 2 5 18 19 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 46 21 46 20 46 20 46 172.4698 -64.7667 50.945 0.9334 178.3765 146.7371 -83.9696 28.9758 -40.1561 89.1371 -157.9174 -0.0036 178.8839 -173.0032 5.8842 65.7552 -170.841 -53.1886 -178.1988 -54.795 62.8574 -59.0558 63.5523 -176.6969 64.717 -172.6749 -52.924 178.162 -59.2298 60.521 -51.4984 179.0978 65.1934 -175.203 55.3932 -58.5112 71.0179 -58.386 -172.2903 -53.4524 67.9664 -172.4148 -178.6802 -57.2615 62.3573 63.4074 -175.1739 -55.5551 -80.0073 44.2299 162.2645 42.4964 166.7336 -75.2318 160.6888 -75.0739 42.9606 -4.1851 173.2331 124.7627 -57.8191 -118.7002 58.718 64.759 -56.0689 -175.2444 -57.388 -178.2159 62.6087 -177.918 61.2541 -57.9214 177.7039 -59.0172 56.1127 -61.4708 61.808 176.938 60.2887 -176.4325 -61.3025 -3.2832 177.7991 118.4909 -60.4268 -119.9657 61.1166 -89.9753 89.9985 146.0043 -34.0219 32.0563 -147.9699 179.981 0.1565 0.0077 -179.8168 -179.9856 0.704 -0.0124 -179.3228 -0.0006 -179.9645 179.827 -0.1369 0.0098 -179.8568 179.3363 -0.5304 -0.0018 179.9792 179.9621 -0.0569 -0.0029 -179.9838 179.8637 -0.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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= 16290 NPrTT= 82344 LenC2= 14321 LenP2D= 44667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.88D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00113 0.00178 0.00231 0.00315 0.00387 0.00423 0.00508 0.00530 0.00734 0.00763 0.00844 0.01352 0.01603 0.01850 0.02156 0.02158 0.02158 0.02159 0.02182 0.02215 0.02226 0.02257 0.02329 0.02519 0.03268 0.03475 0.03637 0.03870 0.04182 0.04282 0.04550 0.04757 0.04851 0.05061 0.05089 0.05294 0.05397 0.05413 0.05488 0.05532 0.05623 0.05702 0.05899 0.06091 0.06844 0.08136 0.08965 0.09278 0.12550 0.12990 0.14878 0.15581 0.15775 0.15931 0.15971 0.15989 0.15999 0.16000 0.16002 0.16004 0.16006 0.16026 0.16045 0.16069 0.16159 0.16433 0.16937 0.17373 0.17841 0.18121 0.18724 0.19786 0.20612 0.21826 0.21994 0.22010 0.22082 0.22689 0.23248 0.24061 0.24887 0.25587 0.25692 0.25891 0.27335 0.28296 0.28761 0.29622 0.29819 0.30268 0.31519 0.32004 0.32568 0.33643 0.33662 0.33816 0.33872 0.33875 0.33956 0.34011 0.34040 0.34142 0.34182 0.34210 0.34284 0.34459 0.34611 0.35082 0.35207 0.35261 0.35264 0.35274 0.35390 0.36264 0.40333 0.41757 0.42369 0.42945 0.43917 0.44511 0.45195 0.45661 0.46460 0.46676 0.46971 0.47910 0.48558 0.51146 0.52259 0.87427 0.90812 RFO step: Lambda=-3.48652994D-09. 1 2 0.00121120 0.00000060 0.00000045 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.73931 1.88591 2.40382 2.65705 1.88344 2.35918 2.76495 2.60614 1.93119 2.76848 1.93586 1.92957 2.94116 2.93638 2.08991 2.09793 2.92538 2.92693 2.09970 2.90869 2.09555 2.96894 2.93801 2.12134 2.91033 2.09287 2.87388 2.08660 2.09536 2.09097 2.09056 2.08889 2.08597 2.09174 2.08973 2.68236 2.68428 2.67167 2.07474 2.67064 2.07221 2.67285 2.07163 2.67355 2.07134 2.07111 1.85662 1.88817 2.12909 2.07044 2.08013 2.01704 2.01858 1.99582 2.02983 1.89870 1.90941 1.85531 1.90379 1.85888 1.95949 1.99074 1.82737 1.93736 1.87402 1.86506 1.98857 1.96936 1.84508 1.91270 1.90872 1.83066 1.92461 1.91367 1.97253 1.92205 1.85736 1.87220 1.95773 1.89857 1.87036 1.92396 1.88987 1.92267 1.98352 1.86397 1.87508 1.93308 1.91603 1.88871 2.14077 2.10774 2.03430 1.94707 1.94833 1.92790 1.88803 1.87978 1.86959 1.94857 1.94522 1.92382 1.88874 1.87689 1.87779 2.10911 2.10514 2.06884 2.11887 1.98173 2.18242 2.11059 2.08308 2.08944 2.10607 2.07447 2.10262 2.09512 2.09382 2.09421 2.09950 2.08959 2.09410 2.08625 2.09814 2.09879 -1.73670 0.39628 2.47462 -0.02398 3.09899 2.35689 -1.73066 0.26052 -0.87559 1.32004 -2.97196 -0.06260 3.04956 -3.11281 -0.00065 1.27751 -2.88648 -0.79885 -2.60640 -0.48720 1.60043 -0.92648 1.29661 -2.95402 1.16660 -2.89350 -0.86094 -3.09243 -0.86934 1.16321 -1.20690 2.85109 0.85330 2.95999 0.73480 -1.26299 0.96194 -1.26325 3.02214 -0.87512 1.23959 -2.96536 -3.12638 -1.01167 1.06658 1.12412 -3.04436 -0.96611 -1.21557 0.89893 2.98276 1.01887 3.13337 -1.06599 3.05707 -1.11161 0.97221 0.19958 -2.96143 2.43549 -0.72552 -1.80033 1.32185 1.26042 -0.85805 -2.96243 -0.85379 -2.97226 1.20655 -2.87749 1.28722 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0.00015 0.00015 0.00014 0.00019 -0.00010 -0.00008 -0.00010 -0.00005 -0.00003 -0.00006 -0.00007 -0.00006 -0.00008 0.00026 0.00022 0.00029 0.00025 0.00024 0.00020 -0.00027 -0.00025 -0.00028 -0.00026 -0.00027 -0.00025 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00002 0.00017 0.00015 0.00018 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00004 0.00016 0.00002 -0.00005 0.00000 -0.00006 -0.00007 0.00002 -0.00010 0.00014 0.00011 -0.00006 -0.00011 0.00008 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00008 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00247 -0.00240 -0.00250 -0.00003 0.00000 -0.00107 -0.00108 -0.00107 -0.00091 -0.00092 -0.00090 0.00010 0.00024 -0.00006 0.00007 0.00033 0.00045 0.00034 0.00102 0.00114 0.00103 -0.00011 -0.00010 -0.00010 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00008 -0.00018 -0.00016 -0.00022 -0.00017 -0.00015 -0.00021 -0.00018 -0.00016 -0.00022 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00025 -0.00022 -0.00025 -0.00021 -0.00021 -0.00017 0.00077 0.00081 0.00091 0.00063 0.00068 0.00078 0.00075 0.00080 0.00090 -0.00011 -0.00009 -0.00011 0.00010 0.00012 0.00010 -0.00002 0.00001 -0.00001 0.00131 0.00118 0.00133 0.00120 0.00126 0.00113 -0.00056 -0.00047 -0.00058 -0.00049 -0.00057 -0.00048 0.00008 0.00008 -0.00001 0.00000 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.73928 1.88594 2.40385 2.65702 1.88343 2.35919 2.76498 2.60611 1.93119 2.76842 1.93584 1.92954 2.94116 2.93640 2.08991 2.09793 2.92539 2.92693 2.09970 2.90867 2.09555 2.96896 2.93802 2.12136 2.91032 2.09292 2.87388 2.08661 2.09536 2.09097 2.09056 2.08889 2.08596 2.09174 2.08973 2.68236 2.68430 2.67167 2.07474 2.67064 2.07220 2.67285 2.07163 2.67356 2.07134 2.07111 1.85662 1.88821 2.12912 2.07044 2.08012 2.01721 2.01873 1.99600 2.02984 1.89868 1.90941 1.85532 1.90377 1.85890 1.95948 1.99075 1.82736 1.93736 1.87402 1.86506 1.98859 1.96933 1.84503 1.91270 1.90873 1.83070 1.92477 1.91370 1.97247 1.92205 1.85730 1.87212 1.95775 1.89847 1.87051 1.92406 1.88981 1.92256 1.98360 1.86395 1.87505 1.93307 1.91601 1.88872 2.14078 2.10766 2.03437 1.94707 1.94834 1.92789 1.88803 1.87978 1.86959 1.94858 1.94523 1.92381 1.88872 1.87689 1.87780 2.10910 2.10515 2.06884 2.11887 1.98175 2.18240 2.11059 2.08308 2.08944 2.10606 2.07445 2.10264 2.09512 2.09382 2.09421 2.09951 2.08958 2.09409 2.08624 2.09814 2.09879 -1.73917 0.39388 2.47211 -0.02401 3.09899 2.35582 -1.73174 0.25945 -0.87650 1.31912 -2.97287 -0.06250 3.04980 -3.11288 -0.00058 1.27784 -2.88603 -0.79851 -2.60537 -0.48606 1.60146 -0.92658 1.29651 -2.95412 1.16651 -2.89358 -0.86103 -3.09252 -0.86942 1.16314 -1.20708 2.85093 0.85308 2.95982 0.73465 -1.26320 0.96176 -1.26342 3.02192 -0.87510 1.23962 -2.96533 -3.12636 -1.01165 1.06659 1.12413 -3.04434 -0.96610 -1.21560 0.89888 2.98272 1.01884 3.13333 -1.06602 3.05704 -1.11166 0.97218 0.19933 -2.96165 2.43524 -0.72573 -1.80053 1.32168 1.26119 -0.85724 -2.96152 -0.85315 -2.97158 1.20733 -2.87674 1.28802 -0.81626 3.05658 -1.08970 0.93338 -1.10565 1.03125 3.05433 0.90860 3.04550 -1.21460 -0.15883 3.01147 1.99451 -1.11838 -2.20417 0.96612 -1.54587 1.58078 2.63903 -0.51751 0.55437 -2.60216 3.12613 -0.02872 -0.00082 3.12752 -3.12737 0.00598 -0.00039 3.13297 0.00082 3.13395 -3.12747 0.00566 0.00159 -3.13705 -3.13162 0.01292 0.00039 3.13591 -3.13274 0.00278 -0.00159 -3.13710 3.13705 0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.005480 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.022801e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 11 40 13 17 45 17 9 13 31 10 38 39 8 9 23 24 14 15 25 17 26 11 12 27 13 28 16 29 30 32 33 34 35 36 37 18 19 20 41 21 42 22 43 22 44 46 1.4496 0.998 1.272 1.4061 0.9967 1.2484 1.4631 1.3791 1.0219 1.465 1.0244 1.0211 1.5564 1.5539 1.1059 1.1102 1.548 1.5489 1.1111 1.5392 1.1089 1.5711 1.5547 1.1226 1.5401 1.1075 1.5208 1.1042 1.1088 1.1065 1.1063 1.1054 1.1038 1.1069 1.1058 1.4194 1.4205 1.4138 1.0979 1.4132 1.0966 1.4144 1.0963 1.4148 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 11 17 9 9 13 10 10 38 8 8 8 9 9 23 7 7 7 14 14 15 5 5 5 7 7 17 6 6 6 11 11 12 1 1 1 10 10 13 10 10 10 16 16 29 2 2 5 8 8 8 32 32 33 8 8 8 35 35 36 12 12 18 3 3 4 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 40 45 13 31 31 38 39 39 9 23 24 23 24 24 14 15 25 15 25 25 7 17 26 17 26 26 11 12 27 12 27 27 10 13 28 13 28 28 16 29 30 29 30 30 5 11 11 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 4 9 9 20 41 41 21 42 42 22 43 43 22 44 44 21 46 46 106.3764 108.1843 121.988 118.6274 119.1828 115.5681 115.656 114.3522 116.3009 108.7877 109.4013 106.3013 109.0793 106.5063 112.2703 114.0609 104.7004 111.0026 107.3737 106.86 113.9369 112.8359 105.7154 109.5898 109.3613 104.8889 110.2721 109.6455 113.0175 110.1255 106.4189 107.2689 112.1696 108.7801 107.164 110.2345 108.2814 110.1607 113.6476 106.7978 107.4344 110.7574 109.7805 108.215 122.6571 120.7646 116.5566 111.5591 111.6309 110.4605 108.176 107.7033 107.1198 111.6449 111.453 110.2269 108.2169 107.5378 107.5893 120.8429 120.6156 118.536 121.4026 113.5445 125.0434 120.9278 119.3517 119.7162 120.669 118.8581 120.4711 120.0417 119.9672 119.9893 120.2923 119.7246 119.9828 119.533 120.2144 120.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 40 40 40 45 45 13 13 13 31 31 31 9 9 31 31 38 38 38 39 39 39 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 15 15 15 25 25 25 7 7 7 14 14 14 25 25 25 5 5 7 7 26 26 6 6 6 12 12 12 27 27 27 6 6 6 11 11 11 27 27 27 1 1 10 10 28 28 10 10 29 29 30 30 12 12 19 19 12 12 18 18 16 16 41 41 16 16 42 42 18 18 43 43 19 19 44 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 17 17 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 13 28 4 9 7 17 26 7 17 26 2 11 2 11 11 12 27 11 12 27 14 15 25 14 15 25 14 15 25 5 17 26 5 17 26 5 17 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 1 13 28 1 13 28 1 13 28 16 29 30 16 29 30 16 29 30 2 5 2 5 2 5 18 19 18 19 18 19 20 41 20 41 21 42 21 42 22 43 22 43 22 44 22 44 21 46 21 46 20 46 20 -99.5055 22.7051 141.785 -1.3738 177.559 135.0399 -99.1597 14.9266 -50.1676 75.6327 -170.281 -3.5867 174.727 -178.3511 -0.0374 73.1961 -165.3829 -45.7707 -149.3354 -27.9145 91.6977 -53.0832 74.2903 -169.2529 66.8414 -165.7851 -49.3283 -177.1832 -49.8097 66.6471 -69.1503 163.3554 48.8904 169.5952 42.101 -72.3641 55.1151 -72.3791 173.1558 -50.141 71.023 -169.9025 -179.1282 -57.9642 61.1103 64.4072 -174.4288 -55.3543 -69.6469 51.505 170.8994 58.3772 179.5291 -61.0765 175.1574 -63.6907 55.7037 11.4352 -169.6774 139.5432 -41.5693 -103.1511 75.7364 72.2168 -49.1627 -169.7348 -48.9183 -170.2978 69.1301 -164.8683 73.7522 -46.8199 175.1359 -62.43 53.4852 -63.355 59.0791 174.9943 52.0598 174.4939 -69.5909 -9.1752 172.477 114.2006 -64.1472 -126.362 55.2902 -88.5395 90.5989 151.2387 -29.6228 31.7962 -149.0654 179.1098 -1.6501 -0.0463 179.1938 -179.1807 0.3473 -0.0226 179.5054 0.0466 179.5617 -179.1907 0.3243 0.0914 -179.7401 -179.4289 0.7395 0.0223 179.6743 -179.4927 0.1594 -0.0907 -179.7427 179.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.656748 0.000000 5.130775 3.510260 0.000000 6.649286 4.361324 2.260958 0.000000 3.636653 2.321250 2.652230 3.620714 0.000000 2.887779 3.449831 3.430221 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1.17459 0.81381 0.81229 0.20250 0.86682 0.83398 0.75939 0.09371 0.11796 0.16659 1.17434 0.81400 0.75150 0.53023 0.81475 0.88912 0.93828 0.21954 0.12242 0.18575 1.17433 0.81399 0.75338 0.52622 0.80994 0.89033 0.94428 0.17699 0.13031 0.19576 1.17438 0.81410 0.75597 0.50628 0.80222 0.88417 0.93826 0.17782 0.09149 0.09126 1.17438 0.81409 0.75521 0.51316 0.80146 0.88397 0.93917 0.18778 0.07930 0.10300 1.17438 0.81414 0.75482 0.51681 0.81271 0.89633 0.91856 0.21840 0.17221 -0.03201 0.51384 0.23370 0.51868 0.26650 0.52113 0.26745 0.50885 0.19649 0.52694 0.27069 0.52007 0.24847 0.51004 0.21605 0.51729 0.28487 0.49887 0.19698 0.51564 0.26014 0.51621 0.24861 0.51486 0.26600 0.51637 0.25035 0.51788 0.27834 0.51552 0.25708 0.50666 0.19470 0.51240 0.23945 0.49709 0.15151 0.52145 0.23629 0.51881 0.20407 0.52125 0.24956 0.52122 0.24702 0.47462 0.13481 0.52059 0.24639 -1.3120 -4.1058 -3.9232 5.8284 -147.6264 -131.1331 -124.4141 0.6770 -5.1239 -14.6660 -13.2352 3.2581 9.9771 0.6770 -5.1239 -14.6660 -87.1158 -0.6417 -5.9675 18.0350 -28.3178 6.1062 -26.0343 6.8687 -47.8753 -14.4528 -7829.2322 -2486.1539 -984.1298 109.4698 41.8985 151.0091 -106.0200 -64.1282 1.0220 -1398.1521 -1286.3029 -577.0358 -32.0992 -50.0795 52.6370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679238 0.000000 5.309493 3.738123 0.000000 6.945450 4.742619 2.316204 0.000000 3.693778 2.326652 2.682272 3.680950 0.000000 3.075394 3.407710 3.298398 5.514657 3.423794 0.000000 6.048752 4.138096 3.681083 2.942930 2.529861 5.802840 0.000000 6.155052 4.401058 5.044107 4.370595 3.233614 6.645211 1.556396 0.000000 4.916712 2.846608 2.464792 2.476790 1.463149 4.419336 1.553867 2.641972 0.000000 2.507664 3.487737 3.894595 5.960543 3.065797 1.465018 5.538868 6.175636 4.386802 0.000000 1.449578 2.448286 4.249576 5.914658 2.484541 2.491903 4.934518 5.226656 3.863115 1.571093 0.000000 2.897618 4.743612 5.363108 7.493080 4.545366 2.468802 6.999430 7.520017 5.916032 1.554729 2.562503 0.000000 2.431163 1.272044 3.322322 4.612444 1.379112 2.863341 3.702997 4.090886 2.486087 2.552233 1.540080 3.916688 0.000000 6.157833 4.109197 5.519691 4.736593 3.805437 6.973683 2.577792 1.548047 3.100513 6.675368 5.535025 8.022271 4.254910 0.000000 5.549903 4.464958 5.584646 5.473956 3.231849 6.480824 2.605192 1.548864 3.338764 5.697506 4.638800 6.839332 3.903349 2.552285 0.000000 3.484259 5.529171 6.325850 8.292777 5.043103 3.838729 7.315594 7.635260 6.491544 2.574252 3.097146 1.520792 4.562399 8.275944 6.686525 0.000000 5.741385 3.698535 1.406053 1.248427 2.501606 4.380729 2.527349 3.942318 1.539212 4.736500 4.674263 6.278803 3.420374 4.383667 4.776945 7.069660 0.000000 4.802625 6.564747 6.740793 8.661271 5.630864 4.650259 7.667946 8.068509 7.021600 3.416757 4.151962 2.557555 5.462661 8.925309 7.085580 1.419446 7.498032 0.000000 3.309946 5.642206 7.170972 8.976344 5.457657 4.720574 7.651181 7.688828 6.915154 3.432702 3.313897 2.555548 4.807760 8.198070 6.574994 1.420462 7.736401 2.441092 0.000000 5.719530 7.528537 7.870374 9.628641 6.495226 5.984823 8.303829 8.524144 7.870107 4.663146 5.117118 3.860368 6.404248 9.457277 7.365808 2.465040 8.487062 1.413785 2.824860 0.000000 4.535748 6.737449 8.241784 9.913281 6.344999 6.038348 8.288430 8.165426 7.774968 4.673312 4.461823 3.856705 5.854101 8.773494 6.875573 2.462294 8.698402 2.819588 1.413244 2.444371 0.000000 5.613081 7.608022 8.559683 10.218738 6.820185 6.580674 8.599639 8.572177 8.220159 5.184617 5.249903 4.372133 6.578662 9.387951 7.267036 2.851425 9.045811 2.449806 2.452743 1.414413 1.414783 0.000000 6.952133 4.804008 3.916624 2.480708 3.427667 6.486066 1.105932 2.180405 2.145297 6.405660 5.881627 7.909639 4.552423 2.866176 3.526970 8.321585 2.571291 8.658692 8.709773 9.333046 9.380697 9.678640 0.000000 6.342564 4.784653 3.790961 3.300084 2.754336 5.874165 1.110176 2.191528 2.185122 5.472971 5.075126 6.863467 4.084961 3.529123 2.778815 7.053706 2.863768 7.205605 7.490734 7.767433 8.033110 8.166114 1.775739 0.000000 7.239308 5.500840 5.807193 4.815547 4.228047 7.648152 2.129467 1.111114 3.524524 7.161067 6.275376 8.492568 5.177006 2.158298 2.152169 8.530421 4.618004 8.848521 8.589409 9.208300 8.959666 9.263571 2.366550 2.496161 0.000000 4.812870 2.346420 3.021705 2.847818 2.061418 4.684157 2.187854 2.817747 1.108917 4.789582 4.042300 6.290883 2.512998 2.672643 3.632418 6.950679 2.115659 7.655457 7.236841 8.527931 8.153520 8.759146 2.555356 3.097333 3.761615 0.000000 3.418101 4.010639 3.651863 5.634826 2.860531 2.166224 5.101535 5.842069 4.151419 1.122563 2.173821 2.171066 2.870257 6.585665 5.348634 2.737399 4.446414 3.124312 3.748506 4.298676 4.770954 5.002983 5.978379 4.830352 6.730759 4.793738 0.000000 2.067696 3.200087 4.902402 6.398385 2.754148 3.424111 4.945084 5.032660 4.180025 2.187807 1.107499 2.857010 2.184974 5.511462 4.149129 2.808819 5.175780 3.723034 2.792556 4.442080 3.694771 4.433694 5.988437 4.951800 6.011389 4.478659 2.390483 0.000000 2.493731 4.669999 5.852226 7.963008 5.003176 2.696426 7.520942 7.948623 6.337957 2.151427 2.742321 1.104183 4.100275 8.255481 7.288692 2.173088 6.747498 3.424374 2.704083 4.606166 4.095937 4.877402 8.415689 7.526564 8.977244 6.532958 3.064878 3.202488 0.000000 3.903488 5.515449 5.502153 7.742047 5.178536 2.635854 7.571270 8.255703 6.461569 2.163257 3.506749 1.108819 4.696585 8.826822 7.663366 2.164168 6.586222 2.701211 3.410672 4.090928 4.588866 4.865302 8.415820 7.356324 9.195753 6.911649 2.531115 3.857418 1.792796 0.000000 4.006482 3.228996 2.948534 4.089165 1.021939 3.525604 2.804043 3.548062 2.148942 2.887264 2.611449 4.266398 2.078633 4.437896 3.287868 4.572328 2.947650 4.939970 5.106392 5.741656 5.885162 6.174898 3.763740 2.609467 4.414712 2.984675 2.334764 2.606118 4.921727 4.830878 0.000000 6.853973 4.529187 5.517237 4.336501 4.312076 7.360072 2.776321 2.208987 3.280170 7.255739 6.230667 8.680004 4.820240 1.106493 3.524832 9.068299 4.257867 9.714494 9.088063 10.329054 9.741639 10.344102 2.629891 3.817371 2.543312 2.736814 7.168204 6.343770 8.905302 9.414957 5.008933 0.000000 5.219991 3.147028 5.195073 4.800311 3.354858 6.239569 2.940954 2.209727 2.897293 5.989019 4.757527 7.297052 3.476063 1.106277 2.806391 7.637050 4.245208 8.424748 7.516140 9.037178 8.195581 8.933380 3.400874 3.911399 3.096128 2.231502 6.063392 4.848648 7.420718 8.139356 4.135162 1.792164 0.000000 6.719972 4.893998 6.605447 5.813413 4.727135 7.873940 3.529329 2.194237 4.168685 7.471048 6.215927 8.728877 5.067847 1.105391 2.813257 8.855133 5.483964 9.514121 8.622343 9.924841 9.072638 9.717312 3.804831 4.362131 2.466615 3.740200 7.402328 6.070604 8.922039 9.597772 5.294079 1.786079 1.779238 0.000000 4.470793 3.609290 5.261104 5.539764 2.666673 5.668185 2.961283 2.208782 3.152664 4.845795 3.648630 5.938139 3.024403 2.809054 1.103847 5.831414 4.654382 6.390876 5.656116 6.759133 6.068095 6.610413 3.981517 3.228925 3.090022 3.339658 4.652338 3.171458 6.300959 6.827161 2.827079 3.829229 2.610274 3.166513 0.000000 5.901146 5.080997 5.633329 5.636831 3.419900 6.546960 2.820896 2.208682 3.664038 5.650494 4.818260 6.724419 4.284860 3.524247 1.106899 6.437370 4.935400 6.619485 6.438763 6.802770 6.627023 6.807823 3.765220 2.537564 2.530017 4.233657 5.106322 4.204537 7.319665 7.467691 3.139219 4.387291 3.828897 3.831785 1.790988 0.000000 6.153642 5.204302 6.661142 6.442922 4.266559 7.430054 3.548477 2.192310 4.352797 6.588835 5.412074 7.626961 4.769052 2.809827 1.105840 7.350356 5.810741 7.765949 7.053985 7.900334 7.201011 7.628717 4.335666 3.763196 2.458057 4.493702 6.297171 4.832794 8.012586 8.511685 4.348624 3.830012 3.159794 2.618198 1.782422 1.785471 0.000000 3.638109 3.163042 2.314949 4.535657 2.976270 1.024412 5.136000 6.129211 3.705077 2.119227 2.871988 3.394201 2.690849 6.455586 6.185761 4.651504 3.448423 5.346709 5.522716 6.642135 6.783760 7.273832 5.705780 5.254123 7.096372 3.995446 2.468509 3.796563 3.694918 3.534030 3.194012 6.722448 5.794670 7.429148 5.482682 6.277732 7.190254 0.000000 3.778331 4.365016 3.909836 6.195079 4.403242 1.021087 6.727446 7.632433 5.350855 2.117606 3.370829 2.552124 3.881632 7.981830 7.462216 4.026687 5.136799 4.740591 5.043604 6.138512 6.374244 6.843638 7.368638 6.738389 8.616302 5.635374 2.734036 4.238677 2.725369 2.314034 4.419533 8.337738 7.249417 8.891604 6.657243 7.471764 8.416655 1.718917 0.000000 0.997981 2.098910 5.084370 6.604539 3.702148 3.111232 5.955374 6.098097 4.708608 2.982256 1.978130 3.600654 2.329262 5.895731 5.717439 4.399342 5.462721 5.696653 4.302031 6.674471 5.529121 6.607231 6.755648 6.399919 7.206225 4.411262 3.923996 2.804129 3.122343 4.490226 4.239839 6.477290 4.884098 6.497039 4.664197 6.203152 6.332329 3.501702 3.843377 0.000000 5.329609 6.829392 6.413487 8.395148 5.729166 4.496181 7.710750 8.307352 7.031890 3.475296 4.537005 2.759608 5.704541 9.232830 7.472586 2.178988 7.289512 1.097903 3.436655 2.177852 3.917425 3.442571 8.627907 7.177251 9.059449 7.748187 3.011667 4.280947 3.751089 2.498394 4.985351 9.936080 8.773481 9.912787 6.846707 6.947006 8.252611 5.117932 4.443953 6.129325 0.000000 2.599948 5.136274 7.174888 8.942001 5.399011 4.608771 7.657113 7.616225 6.817914 3.485030 3.051352 2.746411 4.512674 7.919675 6.567352 2.173413 7.697313 3.431884 1.096564 3.921382 2.184363 3.448594 8.694981 7.655649 8.580984 6.972459 4.068377 2.721464 2.487276 3.729762 5.252093 8.795363 7.132839 8.313580 5.556213 6.615751 7.002228 5.422349 4.990211 3.554520 4.338403 0.000000 6.742464 8.405200 8.386716 10.087810 7.165152 6.734091 8.796071 9.072642 8.471650 5.468280 6.033030 4.735584 7.231024 10.122562 7.932651 3.455168 9.005119 2.179197 3.921091 1.096257 3.439264 2.180001 9.790399 8.145308 9.668533 9.218307 4.949383 5.356102 5.557036 4.793223 6.322847 10.974553 9.789004 10.596805 7.441637 7.248430 8.469743 7.327236 6.833180 7.678440 2.505613 5.017613 0.000000 4.884588 7.109642 8.996962 10.564259 6.919019 6.817810 8.766973 8.461966 8.311182 5.482669 5.021588 4.730306 6.345533 8.957374 7.103292 3.451666 9.354486 3.915677 2.175972 3.439029 1.096105 2.180139 9.867859 8.588135 9.240017 8.592024 5.665533 4.225361 4.794664 5.537717 6.550663 9.970287 8.365289 9.134207 6.290324 6.949051 7.273039 7.553349 7.206605 5.838393 5.013500 2.512839 4.347178 0.000000 6.156776 4.596841 0.996671 2.370674 3.675291 3.846309 4.401572 5.842259 3.315955 4.631116 5.152281 6.010678 4.280614 6.295959 6.489786 7.050098 1.960869 7.394405 7.986128 8.563666 9.079678 9.343988 4.440678 4.470421 6.520080 3.806138 4.381714 5.840607 6.496555 5.997060 3.888464 6.164836 6.023979 7.396390 6.226026 6.505668 7.566216 2.853429 4.257174 5.890191 6.951376 8.012012 9.019355 9.874498 0.000000 6.579342 8.528737 9.508971 11.068890 7.680404 7.656784 9.284645 9.149735 9.040398 6.245454 6.230160 5.468117 7.501509 10.004108 7.766132 3.947401 9.922262 3.444105 3.446339 2.182191 2.182923 1.095984 10.366757 8.808443 9.758963 9.592987 6.009798 5.341325 5.952960 5.940668 7.008477 10.996589 9.615098 10.246141 7.197356 7.254100 8.012060 8.323316 7.933311 7.572054 4.348643 4.355641 2.513908 2.514709 10.302305 0.000000 0.4043182 0.1457824 0.1304383 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= 260 260 260 260 260 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 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= 16290 NPrTT= 82344 LenC2= 14047 LenP2D= 43561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.09D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 261 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.59882037489 -1032.50877925997 0.090041114923 -1032.96313505127 -0.454355791307 -1032.71743688519 0.245698166086 -1033.11150096336 -0.394064078170 -1033.16257826346 -0.051077300106 -1033.16415433656 -0.001576073098 -1033.16446956033 -0.000315223764 -1033.16454039215 -0.000070831824 -1033.16454853484 -0.000008142692 -1033.16459719726 -0.000048662419 -1033.16459999054 -0.000002793282 -1033.16459874785 0.000001242692 -1033.16460053648 -0.000001788630 -1033.16460059352 -0.000000057039 -1033.16460059512 -0.000000001601 -1033.16460059528 -0.000000000153 -1033.16460059530 -0.000000000027 -1033.16460060 18 1.029517129299e+03 -6.223224145106e+03 2.255065858830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -5.16175242e-01 -1.61535266e+00 -1.54350661e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020772257 0.018275122 0.002339138 0.032150236 0.012439039 0.033881919 -0.031557066 0.013819591 -0.007313077 0.039291451 -0.001173310 -0.006204729 -0.004189471 0.006144588 0.003039964 -0.001481713 0.007452415 -0.004733516 0.003065472 -0.005129802 -0.016396251 0.002078401 0.017182744 0.013112699 -0.001580866 -0.002749156 0.012329917 -0.004529967 0.011451852 0.008753086 0.001545286 -0.005118149 -0.004297863 -0.003611061 0.003568206 0.002832849 -0.017032788 -0.015284192 -0.039681061 0.002909144 -0.008596904 0.001555085 -0.006772607 -0.012256145 -0.001422496 0.019443841 0.032155834 -0.002491606 -0.005393417 -0.016711027 0.010505954 -0.003019364 -0.009828932 -0.013362572 -0.006509248 -0.007992556 0.016573380 -0.002553248 -0.007059554 -0.011751256 -0.003456740 -0.005014551 0.010775480 -0.007077012 -0.012329929 0.000454005 0.005183868 0.002008939 0.001233367 -0.002320583 0.000445850 -0.008488084 0.003857332 -0.003836584 -0.004734478 0.003613582 0.001157525 0.006622226 -0.001509050 -0.018534744 -0.006180735 -0.006164032 -0.012573361 -0.008219753 0.006254698 0.001999175 0.005572981 0.003095127 0.002634931 -0.007231431 -0.004667140 -0.001096365 -0.002341883 0.007121083 0.000129979 0.001865129 -0.002561495 0.005732256 0.002307606 -0.002162547 -0.005210308 0.004418615 -0.000589582 0.005343599 0.002631809 -0.004681401 0.001986011 -0.007053480 -0.003063065 -0.006652469 -0.000044989 0.013574986 -0.000250285 0.006072992 -0.007814815 0.009194468 -0.005372082 0.005796371 -0.001992155 0.015425007 0.002256287 0.004729260 -0.005143206 0.003317104 0.006314281 0.003625098 -0.002073073 -0.003589664 -0.005682344 -0.002430819 -0.002727990 0.005953723 0.008773168 0.007226347 -0.003837994 -0.003753011 -0.005683880 0.000102858 0.039681061 0.010491256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.20257970091 -1033.20259678673 -0.000017085819 -1033.20259634752 0.000000439214 -1033.20259693834 -0.000000590821 -1033.20259696370 -0.000000025363 -1033.20259697650 -0.000000012799 -1033.20259697676 -0.000000000263 -1033.20259697680 -0.000000000040 -1033.20259697683 -0.000000000022 -1033.20259698 9 1.028122182397e+03 -6.135382537516e+03 2.212129505987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 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 -18.834489 -18.787176 -18.751152 -18.746403 -14.045069 -13.968472 -10.056518 -10.010925 -9.974157 -9.955269 -9.940015 -9.915251 -9.914198 -9.911110 -9.904296 -9.902783 -9.902335 -9.901840 -9.896527 -9.895643 -9.886443 -9.884922 -1.038622 -0.967936 -0.957853 -0.916726 -0.868125 -0.805216 -0.772274 -0.748265 -0.708253 -0.701948 -0.669304 -0.660922 -0.627789 -0.621081 -0.617634 -0.571941 -0.560994 -0.542670 -0.538802 -0.517333 -0.513213 -0.490708 -0.467757 -0.461568 -0.452796 -0.439566 -0.437151 -0.427860 -0.415576 -0.411366 -0.400602 -0.398311 -0.390768 -0.387900 -0.385092 -0.374078 -0.369177 -0.366478 -0.358829 -0.352362 -0.349528 -0.344451 -0.336767 -0.331318 -0.325567 -0.315123 -0.306337 -0.299059 -0.294462 -0.294197 -0.292912 -0.291668 -0.286259 -0.274062 -0.264904 -0.229900 -0.225061 -0.221141 -0.218054 -0.210357 -0.175139 -0.072076 -0.039191 -0.034373 -0.032872 0.012829 0.040163 0.059656 0.078595 0.080008 0.089017 0.090781 0.095831 0.098221 0.110054 0.115908 0.117632 0.125733 0.129582 0.132541 0.134785 0.137869 0.138641 0.142440 0.152425 0.155332 0.158680 0.160669 0.170246 0.171536 0.175337 0.177954 0.181392 0.189517 0.190880 0.194792 0.201548 0.203251 0.211983 0.215161 0.225605 0.229638 0.231677 0.245007 0.253392 0.263453 0.266787 0.274842 0.278987 0.286606 0.288929 0.291787 0.296369 0.299569 0.312720 0.325667 0.329603 0.332870 0.339930 0.344796 0.350749 0.354312 0.356841 0.361910 0.366429 0.371162 0.372930 0.381686 0.388021 0.393390 0.399655 0.403893 0.406884 0.413333 0.422539 0.432694 0.434252 0.440446 0.445976 0.453340 0.460785 0.469211 0.475129 0.483687 0.492972 0.495160 0.505654 0.511664 0.523918 0.524703 0.540704 0.552703 0.574479 0.579508 0.585995 0.593704 0.616351 0.632286 0.633301 0.640467 0.656067 0.658803 0.670396 0.687530 0.718020 0.722768 0.730924 0.745807 0.751551 0.755534 0.782313 0.796723 0.805918 0.817221 0.827147 0.843542 0.849290 0.876930 0.892809 0.899576 0.905602 0.916186 0.918296 0.936856 0.944267 0.956023 0.965866 0.979360 0.995589 1.003668 1.016242 1.022183 1.032937 1.054209 1.058733 1.072288 1.077074 1.096231 1.114917 1.119676 1.128242 1.133581 1.162233 1.174133 1.187915 1.194108 1.198496 1.218290 1.238878 1.267933 1.282224 1.291719 1.330771 1.340241 1.367567 1.378819 1.403578 1.484062 1.510952 1.545456 1.582151 1.677464 1.752620 1.763731 22.332897 22.380546 22.449874 22.510628 22.541438 22.558035 22.588216 22.596232 22.621989 22.636600 22.653001 22.660350 22.668996 22.682978 22.686629 22.783545 31.502094 31.519013 41.429651 41.513629 41.537214 41.563762 29.116216 29.116831 29.117575 29.118057 22.044525 22.048711 15.956697 15.955738 15.957415 15.957593 15.960216 15.957347 15.960225 15.955662 15.955977 15.956182 15.955029 15.955974 15.955936 15.954490 15.957009 15.956986 2.505997 2.388260 2.855611 2.557620 2.118922 1.754828 1.499152 1.465259 1.549508 1.541418 1.603938 1.712510 1.534278 1.629500 1.361248 1.751469 1.601599 1.454707 1.510581 1.414436 1.468174 1.483781 1.578504 1.086212 1.267795 1.559411 1.373628 1.838128 1.389095 1.411566 1.244130 1.331921 1.524072 1.299560 1.492403 1.365098 1.383340 1.456548 1.933563 1.442383 1.409277 1.653004 1.134282 1.286830 1.141312 1.324948 1.153458 2.080553 1.525202 1.280186 1.521886 1.486981 1.341637 2.053384 2.299121 2.215721 1.917883 1.494450 1.581215 1.897730 1.651485 2.292743 1.941870 1.385099 1.649289 1.567273 1.344219 1.596315 1.170623 1.312049 1.360424 1.368835 1.310323 1.501815 1.432102 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85950 0.94137 0.91645 1.15394 1.26738 1.02778 0.40495 0.45527 0.30235 1.13252 0.85919 0.97100 0.86745 1.22536 1.06578 1.08595 0.38483 0.38409 0.29821 1.13237 0.85938 0.95280 0.89339 1.19212 1.05315 1.19802 0.42292 0.28373 0.44055 1.13255 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0.91447 0.07824 -0.02198 -0.24179 1.17472 0.81381 0.81243 0.25144 0.82866 0.81009 0.77078 0.09457 0.12089 0.16325 1.17440 0.81404 0.75077 0.55476 0.82312 0.86537 0.92112 0.19614 0.16702 0.15858 1.17440 0.81401 0.75333 0.56056 0.81804 0.85351 0.93982 0.15468 0.12150 0.20631 1.17442 0.81415 0.75500 0.52127 0.81746 0.85490 0.93056 0.16301 0.08797 0.11174 1.17442 0.81413 0.75477 0.52807 0.81556 0.86065 0.92604 0.16083 0.14230 0.06783 1.17442 0.81418 0.75455 0.53436 0.82585 0.86810 0.90834 0.20940 0.17769 -0.02444 0.50957 0.23827 0.51306 0.27957 0.51648 0.28625 0.50034 0.19802 0.51641 0.29436 0.51236 0.23724 0.50672 0.22792 0.51298 0.28808 0.49306 0.20314 0.51081 0.27064 0.51020 0.25327 0.51050 0.27171 0.51166 0.25644 0.51172 0.28375 0.51087 0.27078 0.49442 0.18385 0.50136 0.22014 0.46814 0.15523 0.51667 0.25359 0.51187 0.20390 0.51649 0.26146 0.51612 0.25746 0.47002 0.14208 0.51613 0.25715 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461307 -0.274388 -0.428423 -0.218886 -0.364660 -0.653335 -0.480738 -0.000958 -0.111192 -0.070775 -0.183619 -0.618698 0.173827 -0.729333 -0.713028 0.467444 0.159347 -0.425324 -0.396158 -0.230478 -0.244595 -0.242451 0.252157 0.207371 0.197269 0.301638 0.189233 0.250399 0.265353 0.198935 0.303794 0.218553 0.236534 0.217788 0.231897 0.204530 0.218348 0.321731 0.278507 0.376632 0.229738 0.284235 0.222049 0.226422 0.387894 0.226719 0.00000 7.00309517e-02 -4.50011947e-01 -1.70401638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1780 -1.1438 -4.3312 4.4832 -144.8759 -120.0478 -132.9746 0.9646 2.1147 -8.5192 -12.2431 12.5850 -0.3419 0.9646 2.1147 -8.5192 -27.6447 64.0910 -6.9863 25.1508 -31.5763 19.1578 -12.0150 17.5870 -17.2144 -9.9961 -8695.3196 -2241.2532 -1203.7088 557.1355 111.6248 409.4298 23.9820 -69.9055 109.1345 -1581.0177 -1531.4529 -553.7365 14.3517 -67.0902 163.7494 0 -1033.202597 6.021E-9 7.423E-6 -9.1024541,9.3566241,-0.2541701,0.7171548,1.5722143,-6.3338533 C01 [X(C16H24N2O4)] 0.070031 -0.4500119 -1.7040164 @ 0.000006356 -0.000008452 -0.000006945 -0.000001534 -0.000005890 0.000008543 0.000020933 -0.000010197 0.000015983 0.000016416 0.000003263 0.000006726 -0.000001198 0.000005539 -0.000000307 -0.000000243 -0.000000516 0.000000028 -0.000000090 0.000004350 0.000006072 -0.000000159 -0.000002876 -0.000005497 0.000012255 -0.000011863 0.000002099 0.000002416 0.000009789 0.000004613 0.000005334 0.000002076 0.000016572 -0.000002461 -0.000006142 0.000001997 -0.000010871 -0.000009124 0.000008242 -0.000004257 -0.000007074 -0.000001790 -0.000003219 -0.000002388 -0.000004603 0.000003925 0.000008804 -0.000007089 -0.000026896 0.000020875 0.000008962 0.000001954 0.000009074 -0.000003459 -0.000002904 -0.000006655 -0.000003023 0.000001486 0.000005565 -0.000009151 0.000000299 0.000001851 -0.000009956 0.000000519 0.000004003 -0.000016168 0.000000439 0.000000418 0.000003109 0.000002835 0.000004382 -0.000001255 -0.000000840 -0.000000705 -0.000004384 -0.000005680 0.000000317 0.000008309 0.000001926 0.000004809 0.000003845 -0.000001602 -0.000002594 -0.000001574 -0.000000487 0.000000700 0.000004601 0.000004402 0.000004687 0.000004346 0.000002125 0.000000361 0.000001936 -0.000003621 -0.000006693 0.000002456 -0.000004942 -0.000007845 0.000001425 -0.000005617 -0.000009198 -0.000003646 -0.000002366 -0.000003204 -0.000006548 -0.000000544 0.000001211 -0.000008590 -0.000003351 -0.000004215 -0.000010817 -0.000000723 0.000001926 0.000012945 0.000004257 -0.000000056 0.000014950 -0.000011851 -0.000014526 0.000001261 0.000005337 0.000009475 -0.000002376 -0.000003132 -0.000003044 -0.000004214 0.000005049 0.000011203 -0.000011910 -0.000003694 -0.000003322 -0.000013634 0.000003496 0.000007167 0.000014878 0.000000522 0.000004736 -0.000016961 284.1821999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000072172 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26440.inp" -scrdir="/scratch/" chk=000072172-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072172 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000222 0.000054 0.095953 0.025497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.265735e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.9282389796 268 624 268 83 83 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 0 284.1821999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679238 0.000000 5.309493 3.738123 0.000000 6.945450 4.742618 2.316204 0.000000 3.693778 2.326652 2.682272 3.680950 0.000000 3.075394 3.407710 3.298398 5.514656 3.423793 0.000000 6.048752 4.138095 3.681083 2.942929 2.529861 5.802840 0.000000 6.155053 4.401058 5.044108 4.370595 3.233614 6.645211 1.556397 0.000000 4.916712 2.846608 2.464792 2.476790 1.463150 4.419337 1.553866 2.641972 0.000000 2.507664 3.487737 3.894594 5.960543 3.065797 1.465018 5.538868 6.175636 4.386802 0.000000 1.449579 2.448286 4.249576 5.914657 2.484541 2.491903 4.934518 5.226655 3.863115 1.571093 0.000000 2.897618 4.743612 5.363108 7.493080 4.545366 2.468803 6.999430 7.520017 5.916033 1.554729 2.562503 0.000000 2.431163 1.272045 3.322321 4.612443 1.379112 2.863340 3.702997 4.090886 2.486087 2.552233 1.540080 3.916688 0.000000 6.157833 4.109197 5.519691 4.736593 3.805438 6.973683 2.577791 1.548047 3.100513 6.675368 5.535025 8.022271 4.254911 0.000000 5.549903 4.464957 5.584646 5.473956 3.231849 6.480824 2.605192 1.548864 3.338764 5.697506 4.638799 6.839332 3.903349 2.552286 0.000000 3.484259 5.529171 6.325850 8.292777 5.043103 3.838729 7.315595 7.635261 6.491545 2.574252 3.097147 1.520791 4.562399 8.275945 6.686525 0.000000 5.741386 3.698536 1.406053 1.248426 2.501606 4.380729 2.527350 3.942319 1.539213 4.736500 4.674263 6.278804 3.420375 4.383667 4.776945 7.069660 0.000000 4.802625 6.564747 6.740793 8.661271 5.630864 4.650260 7.667946 8.068510 7.021601 3.416757 4.151962 2.557555 5.462662 8.925310 7.085581 1.419446 7.498033 0.000000 3.309946 5.642206 7.170972 8.976344 5.457657 4.720574 7.651181 7.688828 6.915154 3.432702 3.313898 2.555547 4.807760 8.198070 6.574994 1.420462 7.736401 2.441092 0.000000 5.719530 7.528538 7.870374 9.628642 6.495225 5.984824 8.303829 8.524144 7.870107 4.663147 5.117118 3.860368 6.404248 9.457277 7.365808 2.465040 8.487063 1.413785 2.824860 0.000000 4.535748 6.737449 8.241783 9.913281 6.344999 6.038348 8.288430 8.165425 7.774968 4.673312 4.461824 3.856705 5.854101 8.773494 6.875573 2.462294 8.698402 2.819588 1.413244 2.444371 0.000000 5.613082 7.608022 8.559683 10.218738 6.820185 6.580674 8.599639 8.572177 8.220160 5.184617 5.249903 4.372133 6.578662 9.387951 7.267035 2.851425 9.045812 2.449806 2.452743 1.414413 1.414783 0.000000 6.952134 4.804007 3.916624 2.480708 3.427667 6.486066 1.105932 2.180405 2.145297 6.405659 5.881626 7.909639 4.552423 2.866175 3.526970 8.321585 2.571292 8.658692 8.709773 9.333046 9.380697 9.678640 0.000000 6.342564 4.784653 3.790960 3.300084 2.754336 5.874165 1.110176 2.191529 2.185121 5.472970 5.075125 6.863467 4.084961 3.529123 2.778815 7.053706 2.863768 7.205605 7.490733 7.767433 8.033109 8.166113 1.775739 0.000000 7.239308 5.500840 5.807192 4.815547 4.228047 7.648152 2.129467 1.111114 3.524523 7.161066 6.275376 8.492568 5.177006 2.158299 2.152170 8.530421 4.618004 8.848521 8.589408 9.208300 8.959666 9.263571 2.366550 2.496161 0.000000 4.812870 2.346419 3.021706 2.847818 2.061419 4.684157 2.187855 2.817748 1.108918 4.789581 4.042299 6.290883 2.512998 2.672643 3.632418 6.950679 2.115660 7.655457 7.236840 8.527931 8.153520 8.759146 2.555357 3.097333 3.761615 0.000000 3.418101 4.010638 3.651863 5.634826 2.860531 2.166224 5.101535 5.842069 4.151419 1.122563 2.173821 2.171066 2.870257 6.585665 5.348633 2.737399 4.446415 3.124312 3.748506 4.298676 4.770953 5.002983 5.978379 4.830352 6.730758 4.793738 0.000000 2.067696 3.200087 4.902402 6.398385 2.754148 3.424111 4.945084 5.032659 4.180025 2.187807 1.107499 2.857010 2.184974 5.511462 4.149128 2.808820 5.175780 3.723035 2.792556 4.442081 3.694771 4.433694 5.988436 4.951799 6.011388 4.478659 2.390483 0.000000 2.493730 4.669998 5.852226 7.963008 5.003176 2.696427 7.520942 7.948622 6.337957 2.151427 2.742321 1.104183 4.100275 8.255480 7.288691 2.173087 6.747498 3.424374 2.704083 4.606166 4.095937 4.877401 8.415689 7.526563 8.977243 6.532958 3.064877 3.202488 0.000000 3.903487 5.515449 5.502153 7.742047 5.178535 2.635854 7.571269 8.255703 6.461569 2.163257 3.506749 1.108819 4.696584 8.826822 7.663365 2.164168 6.586222 2.701211 3.410671 4.090929 4.588866 4.865302 8.415820 7.356323 9.195752 6.911649 2.531114 3.857418 1.792797 0.000000 4.006482 3.228995 2.948533 4.089165 1.021939 3.525603 2.804044 3.548063 2.148942 2.887263 2.611448 4.266398 2.078633 4.437896 3.287868 4.572328 2.947650 4.939970 5.106391 5.741656 5.885162 6.174898 3.763740 2.609466 4.414712 2.984675 2.334763 2.606118 4.921727 4.830877 0.000000 6.853973 4.529187 5.517237 4.336501 4.312077 7.360072 2.776321 2.208987 3.280169 7.255739 6.230667 8.680004 4.820240 1.106492 3.524832 9.068299 4.257868 9.714494 9.088063 10.329054 9.741639 10.344102 2.629891 3.817371 2.543312 2.736814 7.168204 6.343769 8.905301 9.414957 5.008933 0.000000 5.219991 3.147028 5.195073 4.800310 3.354858 6.239569 2.940954 2.209726 2.897292 5.989018 4.757527 7.297052 3.476063 1.106277 2.806390 7.637050 4.245208 8.424749 7.516140 9.037178 8.195581 8.933380 3.400873 3.911399 3.096128 2.231502 6.063392 4.848648 7.420717 8.139355 4.135162 1.792163 0.000000 6.719972 4.893998 6.605447 5.813412 4.727135 7.873939 3.529328 2.194236 4.168685 7.471048 6.215926 8.728876 5.067847 1.105390 2.813257 8.855133 5.483964 9.514121 8.622342 9.924841 9.072638 9.717311 3.804831 4.362130 2.466615 3.740200 7.402328 6.070604 8.922039 9.597771 5.294079 1.786079 1.779238 0.000000 4.470794 3.609291 5.261104 5.539764 2.666674 5.668185 2.961283 2.208782 3.152664 4.845795 3.648630 5.938139 3.024404 2.809054 1.103846 5.831414 4.654383 6.390877 5.656116 6.759133 6.068095 6.610412 3.981517 3.228925 3.090022 3.339658 4.652338 3.171458 6.300958 6.827161 2.827080 3.829229 2.610275 3.166513 0.000000 5.901146 5.080997 5.633330 5.636831 3.419901 6.546961 2.820897 2.208682 3.664039 5.650494 4.818260 6.724419 4.284861 3.524247 1.106900 6.437370 4.935402 6.619485 6.438762 6.802770 6.627023 6.807823 3.765221 2.537565 2.530018 4.233658 5.106322 4.204537 7.319665 7.467691 3.139220 4.387291 3.828897 3.831784 1.790988 0.000000 6.153642 5.204302 6.661142 6.442922 4.266559 7.430054 3.548477 2.192310 4.352797 6.588834 5.412074 7.626961 4.769052 2.809827 1.105840 7.350356 5.810742 7.765950 7.053985 7.900334 7.201011 7.628716 4.335666 3.763196 2.458058 4.493702 6.297171 4.832794 8.012585 8.511685 4.348624 3.830012 3.159795 2.618198 1.782421 1.785471 0.000000 3.638108 3.163041 2.314950 4.535658 2.976270 1.024411 5.136001 6.129212 3.705078 2.119227 2.871988 3.394201 2.690849 6.455587 6.185761 4.651504 3.448424 5.346709 5.522716 6.642135 6.783759 7.273831 5.705781 5.254123 7.096372 3.995446 2.468509 3.796562 3.694918 3.534030 3.194012 6.722448 5.794670 7.429148 5.482682 6.277733 7.190254 0.000000 3.778332 4.365016 3.909835 6.195079 4.403242 1.021087 6.727446 7.632434 5.350856 2.117606 3.370829 2.552125 3.881632 7.981830 7.462216 4.026688 5.136799 4.740592 5.043604 6.138513 6.374244 6.843638 7.368638 6.738388 8.616302 5.635374 2.734036 4.238678 2.725370 2.314034 4.419533 8.337738 7.249418 8.891604 6.657243 7.471765 8.416656 1.718916 0.000000 0.997981 2.098910 5.084371 6.604539 3.702149 3.111232 5.955374 6.098097 4.708609 2.982256 1.978131 3.600654 2.329263 5.895732 5.717439 4.399342 5.462722 5.696654 4.302031 6.674471 5.529121 6.607231 6.755649 6.399919 7.206225 4.411262 3.923996 2.804129 3.122342 4.490225 4.239839 6.477290 4.884098 6.497039 4.664198 6.203153 6.332329 3.501702 3.843377 0.000000 5.329609 6.829393 6.413487 8.395148 5.729165 4.496182 7.710751 8.307352 7.031891 3.475297 4.537005 2.759608 5.704541 9.232830 7.472586 2.178988 7.289512 1.097902 3.436654 2.177852 3.917425 3.442570 8.627907 7.177250 9.059449 7.748187 3.011668 4.280947 3.751089 2.498395 4.985351 9.936080 8.773481 9.912786 6.846707 6.947006 8.252611 5.117933 4.443953 6.129326 0.000000 2.599948 5.136274 7.174888 8.942001 5.399011 4.608771 7.657113 7.616225 6.817914 3.485030 3.051353 2.746411 4.512674 7.919675 6.567351 2.173413 7.697313 3.431884 1.096565 3.921382 2.184363 3.448594 8.694981 7.655648 8.580984 6.972458 4.068377 2.721464 2.487276 3.729762 5.252093 8.795362 7.132839 8.313580 5.556213 6.615750 7.002228 5.422349 4.990212 3.554520 4.338404 0.000000 6.742464 8.405200 8.386715 10.087810 7.165151 6.734091 8.796071 9.072641 8.471650 5.468279 6.033030 4.735583 7.231024 10.122561 7.932651 3.455168 9.005119 2.179197 3.921091 1.096257 3.439264 2.180001 9.790399 8.145307 9.668532 9.218306 4.949383 5.356102 5.557036 4.793223 6.322847 10.974552 9.789003 10.596804 7.441636 7.248430 8.469742 7.327235 6.833180 7.678440 2.505613 5.017613 0.000000 4.884588 7.109642 8.996961 10.564259 6.919018 6.817810 8.766972 8.461965 8.311182 5.482669 5.021588 4.730306 6.345533 8.957374 7.103292 3.451666 9.354486 3.915677 2.175973 3.439028 1.096105 2.180139 9.867859 8.588134 9.240017 8.592024 5.665533 4.225361 4.794664 5.537717 6.550663 9.970287 8.365289 9.134206 6.290324 6.949051 7.273039 7.553349 7.206606 5.838393 5.013500 2.512839 4.347178 0.000000 6.156777 4.596841 0.996671 2.370674 3.675291 3.846309 4.401572 5.842259 3.315955 4.631115 5.152281 6.010679 4.280613 6.295959 6.489786 7.050098 1.960868 7.394405 7.986127 8.563666 9.079678 9.343988 4.440678 4.470421 6.520079 3.806138 4.381715 5.840607 6.496555 5.997060 3.888464 6.164836 6.023978 7.396390 6.226026 6.505669 7.566216 2.853429 4.257174 5.890191 6.951376 8.012012 9.019355 9.874497 0.000000 6.579343 8.528737 9.508971 11.068891 7.680404 7.656785 9.284645 9.149735 9.040399 6.245454 6.230160 5.468117 7.501509 10.004109 7.766132 3.947401 9.922263 3.444105 3.446339 2.182191 2.182924 1.095984 10.366757 8.808443 9.758963 9.592988 6.009798 5.341326 5.952960 5.940668 7.008477 10.996589 9.615098 10.246141 7.197356 7.254100 8.012060 8.323316 7.933311 7.572054 4.348643 4.355641 2.513908 2.514709 10.302306 0.000000 C16H24N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,7,12,8,16,10,9,11,13,17,6,5,1,2,3,4/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.3,16.3,20.1,22.1/rA:46OO1OO1NNCCCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6;s1s10;s10;s2s5s11;s8;s8;s12;s3s4s9;s16;s16;s18;s19;s20s21;s7;s7;s8;s9;s10;s11;s12;s12;s5;s14;s14;s14;s15;s15;s15;s6;s6;s1;s18;s19;s20;s21;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4043183 0.1457823 0.1304383 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= 16290 NPrTT= 82344 LenC2= 14047 LenP2D= 43561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.09D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 259 259 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.66659468530 -1032.52797416573 0.138620519569 -1032.97586618872 -0.447892022987 -1032.78084391054 0.195022278180 -1033.15685123606 -0.376007325520 -1033.19993954576 -0.043088309700 -1033.20189163494 -0.001952089184 -1033.20243241744 -0.000540782497 -1033.20252356942 -0.000091151981 -1033.20253224732 -0.000008677901 -1033.20256870000 -0.000036452680 -1033.20257073430 -0.000002034299 -1033.20256978335 0.000000950947 -1033.20257153385 -0.000001750498 -1033.20257163699 -0.000000103137 -1033.20257164008 -0.000000003095 -1033.20257164022 -0.000000000133 -1033.20257164025 -0.000000000036 -1033.20257164 18 1.028122305548e+03 -6.135382937943e+03 2.212129821776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 402652452 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= 750000000 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. 141 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.89D+02 5.10D+00. AX will form 141 AO Fock derivatives at one time. 140 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.11D+02 4.00D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.21D-01 5.05D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.38D-04 8.66D-04. 82 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.33D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.88D-13 8.89D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 6.37D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.416 20.278 194.737 -6.368 1.962 179.390 317.969 45.684 326.274 -13.631 0.027 364.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7488.400S Thu Jun 8 01:50:42 2017 -18.83449 -18.78718 -18.75114 -18.74641 -14.04505 -13.96847 -10.05652 -10.01091 -9.97416 -9.95526 -9.94002 -9.91526 -9.91421 -9.91111 -9.90429 -9.90277 -9.90233 -9.90183 -9.89653 -9.89564 -9.88644 -9.88492 -1.03862 -0.96793 -0.95785 -0.91672 -0.86812 -0.80522 -0.77227 -0.74827 -0.70825 -0.70195 -0.66930 -0.66092 -0.62779 -0.62108 -0.61763 -0.57194 -0.56099 -0.54267 -0.53880 -0.51733 -0.51321 -0.49071 -0.46775 -0.46156 -0.45280 -0.43957 -0.43715 -0.42786 -0.41558 -0.41136 -0.40060 -0.39831 -0.39076 -0.38790 -0.38509 -0.37408 -0.36917 -0.36647 -0.35883 -0.35236 -0.34952 -0.34445 -0.33677 -0.33131 -0.32557 -0.31512 -0.30633 -0.29906 -0.29446 -0.29420 -0.29291 -0.29167 -0.28626 -0.27406 -0.26490 -0.22989 -0.22505 -0.22114 -0.21805 -0.21036 -0.17514 -0.07208 -0.03918 -0.03437 -0.03287 0.01282 0.04017 0.05966 0.07859 0.08001 0.08902 0.09078 0.09583 0.09822 0.11006 0.11591 0.11764 0.12574 0.12958 0.13254 0.13479 0.13788 0.13864 0.14244 0.15242 0.15533 0.15867 0.16068 0.17025 0.17154 0.17534 0.17796 0.18139 0.18952 0.19089 0.19479 0.20154 0.20325 0.21198 0.21516 0.22560 0.22965 0.23167 0.24501 0.25340 0.26346 0.26680 0.27485 0.27900 0.28662 0.28893 0.29178 0.29637 0.29957 0.31272 0.32567 0.32961 0.33290 0.33994 0.34480 0.35073 0.35431 0.35684 0.36192 0.36644 0.37115 0.37291 0.38168 0.38802 0.39341 0.39966 0.40389 0.40691 0.41333 0.42257 0.43269 0.43427 0.44044 0.44597 0.45334 0.46079 0.46921 0.47513 0.48369 0.49298 0.49517 0.50566 0.51164 0.52392 0.52474 0.54070 0.55270 0.57448 0.57954 0.58599 0.59369 0.61637 0.63229 0.63332 0.64049 0.65608 0.65882 0.67039 0.68754 0.71803 0.72277 0.73091 0.74582 0.75156 0.75554 0.78232 0.79676 0.80593 0.81722 0.82716 0.84355 0.84930 0.87694 0.89281 0.89957 0.90560 0.91619 0.91830 0.93687 0.94426 0.95603 0.96587 0.97937 0.99559 1.00366 1.01625 1.02220 1.03293 1.05423 1.05872 1.07228 1.07709 1.09624 1.11493 1.11967 1.12824 1.13358 1.16224 1.17414 1.18792 1.19411 1.19849 1.21831 1.23888 1.26793 1.28221 1.29172 1.33077 1.34023 1.36756 1.37883 1.40358 1.48407 1.51095 1.54545 1.58215 1.67746 1.75263 1.76374 22.33290 22.38055 22.44988 22.51063 22.54144 22.55804 22.58822 22.59623 22.62199 22.63660 22.65300 22.66035 22.66899 22.68298 22.68663 22.78355 31.50211 31.51901 41.42965 41.51363 41.53721 41.56377 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461322 -0.274503 -0.428426 -0.218892 -0.364712 -0.653301 -0.480743 -0.000992 -0.111202 -0.070956 -0.183430 -0.618902 0.174054 -0.729296 -0.712943 0.467439 0.159333 -0.425317 -0.396095 -0.230557 -0.244596 -0.242406 0.252197 0.207378 0.197258 0.301637 0.189280 0.250335 0.265425 0.198965 0.303756 0.218543 0.236541 0.217765 0.231861 0.204503 0.218331 0.321733 0.278518 0.376649 0.229749 0.284247 0.222070 0.226428 0.387890 0.226708 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 O O O O N N C C C C C C C C C C C C C C C C -0.084673 -0.274503 -0.040536 -0.218892 -0.060957 -0.053050 -0.021169 0.196267 0.190434 0.118324 0.066906 -0.154512 0.174054 -0.056447 -0.058249 0.467439 0.159333 -0.195568 -0.111848 -0.008486 -0.018168 -0.015698 0.00000 -9.71182998e-02 6.20505974e-02 -1.76022159e+00 2.12415842e+02 2.02777803e+01 1.94737266e+02 -6.36759110e+00 1.96179578e+00 1.79389629e+02 -9.0600 -0.0079 -0.0013 0.0003 2.2995 8.8105 12.8515 14.6286 26.6317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2723 12.7087 26.5306 37.2175 38.8861 45.0947 64.6855 68.8296 89.6650 107.5527 122.5268 132.0931 177.1090 200.3093 219.3714 221.7711 232.6691 241.6477 260.1752 291.8420 311.6824 320.8692 333.4025 345.0045 354.6357 370.5491 386.9550 406.0843 408.4249 414.3262 484.9543 509.0162 535.9477 538.3774 560.2283 584.1513 593.3971 615.6310 617.7278 628.6936 658.5886 684.2079 708.7330 753.3308 779.1025 785.9007 817.1153 833.5312 849.5428 861.7811 864.2798 919.0853 921.5309 931.7533 939.7198 954.6433 973.6295 981.3670 983.8517 989.9073 1000.5246 1008.5376 1028.4002 1032.3198 1061.8415 1080.6523 1091.6921 1116.3537 1129.0815 1152.0534 1166.3657 1171.5875 1190.7746 1198.1702 1202.3597 1205.7810 1218.8625 1220.7507 1250.9597 1270.6706 1276.9799 1296.0087 1304.8054 1309.6588 1330.3926 1331.1593 1337.0319 1342.5917 1356.7323 1359.3281 1381.7795 1384.9710 1386.4281 1403.7277 1440.9240 1460.4861 1466.1824 1466.5855 1478.8211 1484.5243 1486.3010 1495.0089 1497.7080 1591.0049 1606.1195 1613.6853 1646.3061 1656.1927 2818.3607 2958.3834 2971.8914 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