Gaussian 09 GINC-KIMIK2027 CBGUSER 000169442 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.1803999999998 0 1 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31578.inp" -scrdir="/scratch/" chk=000169442.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 000169442 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 23 25 25 25 19 24 8 8 9 9 24 25 24 21 22 11 12 26 27 13 28 29 14 30 31 16 17 32 15 33 34 18 35 36 37 38 39 40 41 42 19 20 21 22 43 23 23 44 45 46 47 1.365 1.401 1.2537 1.2537 1.2547 1.2548 1.3631 1.4313 1.2245 1.4223 1.4201 1.5318 1.5313 1.0949 1.0965 1.5399 1.0976 1.0975 1.532 1.0966 1.0966 1.5308 1.5293 1.0974 1.5327 1.0977 1.0975 1.5081 1.0986 1.0958 1.0953 1.0959 1.0939 1.0952 1.095 1.0951 1.3949 1.3947 1.3949 1.3948 1.0877 1.3947 1.3949 1.0883 1.0932 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 19 24 2 2 3 4 4 5 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 11 16 16 17 12 12 12 15 15 33 14 14 14 18 18 35 13 13 13 37 37 38 13 13 13 40 40 41 15 15 19 1 1 18 18 18 22 8 8 19 9 9 20 21 21 22 1 1 6 6 6 6 45 45 46 1 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 25 3 21 21 5 22 22 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 16 17 32 17 32 32 15 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 44 44 6 7 7 45 46 47 46 47 47 114.2311 115.5631 122.2136 118.8917 118.8947 122.0344 118.9834 118.9822 111.1999 110.6453 109.5298 108.1039 109.8236 107.4546 113.485 109.3821 108.9429 109.5935 108.6896 106.5072 111.2287 109.7621 109.6069 109.5326 109.3949 107.2279 109.804 112.4845 108.7162 109.6996 108.2853 107.7384 113.0321 109.1182 109.3745 109.3202 109.3588 106.4219 113.8335 109.0198 109.7016 108.5696 110.7945 104.4808 111.5021 110.577 111.7951 107.7164 108.5179 106.5178 111.2021 110.5879 110.9686 108.0015 108.1365 107.8144 120.807 119.1955 119.9975 119.6694 120.331 119.9996 120.0044 118.745 121.2505 120.8111 119.1894 119.9995 119.9911 120.0132 119.9957 120.0033 118.7977 121.199 108.8992 125.2356 125.8652 108.1226 110.2414 110.2434 108.7247 108.7216 110.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 25 25 24 24 24 2 2 3 3 4 4 5 5 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 17 17 17 32 32 32 11 11 11 16 16 16 32 32 32 12 12 12 33 33 33 34 34 34 14 14 35 35 36 36 15 15 20 20 15 15 19 19 1 1 18 18 18 18 43 43 8 8 19 19 9 9 20 20 1 1 1 1 6 6 6 6 6 8 8 8 8 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 24 25 25 25 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 21 6 7 1 7 45 46 47 19 23 19 23 20 23 20 23 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 16 17 32 16 17 32 16 17 32 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 35 36 18 35 36 18 35 36 19 20 19 20 19 20 1 21 1 21 22 43 22 43 8 23 8 23 9 23 9 23 22 44 22 44 21 44 21 44 -90.0027 89.9956 179.9749 0.0064 -179.9728 -0.0046 -179.9684 61.3006 -61.2401 -89.9821 90.0263 90.0003 -89.9913 0.0056 179.9682 179.9808 -0.0566 178.9405 -58.3447 57.708 -60.9063 61.8085 177.8611 57.3714 -179.9138 -63.8612 -178.7273 59.8941 -57.626 59.6261 -61.7525 -179.2726 -57.3297 -178.7083 63.7716 60.0065 -177.5275 -58.2937 -62.5916 59.8744 179.1082 -178.619 -56.153 63.0808 178.9327 57.0718 -58.9727 -59.5548 178.5844 62.5399 57.7072 -64.1536 179.8019 53.593 173.4115 -68.0866 -70.5095 49.309 167.8109 172.1595 -68.022 50.4799 -61.4599 58.5276 178.1275 61.0651 -178.9475 -59.3476 178.7376 -61.2749 58.325 -176.8578 -55.4901 58.362 -55.1104 66.2572 -179.8907 61.0388 -177.5936 -63.7415 -89.9998 89.9965 148.3825 -31.6212 34.1936 -145.8101 -0.0042 179.9975 179.9995 0.0012 179.9984 -0.1616 -0.0053 179.8347 0.0069 179.9985 -179.9948 -0.0032 179.9739 0.0114 0.138 -179.8246 -179.999 -0.0022 0.0093 -179.9938 -179.9759 0.0273 -0.0134 179.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14667 LenP2D= 44428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00209 0.00282 0.00331 0.00340 0.00354 0.00367 0.00381 0.00527 0.00612 0.01045 0.01417 0.01592 0.01613 0.01947 0.01984 0.02097 0.02155 0.02166 0.02175 0.02255 0.02394 0.03399 0.03492 0.03509 0.03556 0.03690 0.04329 0.04725 0.04767 0.04808 0.04830 0.04875 0.04924 0.05375 0.05424 0.05468 0.05565 0.05571 0.07933 0.08264 0.08351 0.08383 0.08681 0.09208 0.09248 0.09361 0.10271 0.10806 0.11847 0.12181 0.12244 0.12254 0.12483 0.12939 0.14748 0.15609 0.15849 0.15963 0.16000 0.16002 0.16006 0.16009 0.16057 0.16101 0.16232 0.16943 0.17219 0.20789 0.21595 0.21941 0.22002 0.22084 0.23024 0.23532 0.24158 0.24644 0.24753 0.24871 0.25001 0.25020 0.25240 0.25500 0.25645 0.26034 0.27829 0.28721 0.28976 0.29258 0.29289 0.29371 0.29669 0.30011 0.30182 0.31858 0.32864 0.33894 0.33920 0.33954 0.33961 0.34004 0.34008 0.34059 0.34078 0.34104 0.34162 0.34214 0.34223 0.34238 0.34299 0.34310 0.34333 0.34339 0.34380 0.34595 0.34656 0.35092 0.35147 0.39859 0.40730 0.41457 0.42392 0.43615 0.45823 0.46321 0.47162 0.47893 0.51984 0.53242 0.63352 0.71896 0.81463 0.81550 0.81638 0.93985 RFO step: Lambda=-1.15546274D-07. 1 2 3 0.00141813 0.00000103 0.00000000 0.00000069 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A81 A82 A83 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 2.65157 2.68832 2.44118 2.43166 2.43908 2.43552 2.57398 2.81301 2.34651 2.81033 2.80743 2.92146 2.92071 2.09421 2.09835 2.93403 2.09967 2.09854 2.91805 2.09734 2.09844 2.92562 2.92437 2.10071 2.94142 2.09530 2.09215 2.86470 2.09041 2.08821 2.09331 2.08997 2.08787 2.09284 2.09064 2.08994 2.69423 2.66259 2.69679 2.66471 2.06667 2.66124 2.64846 2.06467 2.07427 2.08320 2.08229 2.07608 1.99938 2.15971 2.06835 2.05453 2.17221 2.05233 2.05865 1.96715 1.91967 1.90634 1.90237 1.90704 1.85805 2.00533 1.90905 1.89591 1.89880 1.89389 1.85499 1.97163 1.90768 1.90668 1.90693 1.91091 1.85646 1.95847 1.92609 1.87901 1.92660 1.88544 1.88572 1.95744 1.91409 1.91327 1.90630 1.90400 1.86646 1.96002 1.90397 1.89128 1.90651 1.92266 1.87748 1.92856 1.93521 1.95583 1.88011 1.88321 1.87815 1.93038 1.94419 1.94197 1.88118 1.87966 1.88390 2.10497 2.11052 2.06746 2.00938 2.17279 2.09992 2.09852 2.10588 2.07869 2.15379 2.02313 2.10524 2.07912 2.07314 2.13092 2.06381 2.10109 2.11823 1.84789 2.18436 2.24837 1.82125 1.92274 1.90947 1.94495 1.94256 1.92054 -2.27492 0.91689 -2.90956 0.30325 3.13521 -0.08113 3.09687 1.00728 -1.10613 0.22518 -2.86793 -2.95209 0.23798 0.00102 3.13928 -3.13928 -0.00103 3.04776 -1.09448 0.92328 -1.10869 1.03226 3.05002 0.92455 3.06550 -1.19992 3.12502 0.99799 -1.02676 0.98853 -1.13850 3.11994 -1.03536 3.12079 1.09605 1.10542 -3.02121 -0.96696 -1.04102 1.11553 -3.11340 -3.05219 -0.89564 1.15861 3.10523 0.98401 -1.06023 -1.05050 3.11146 1.06722 0.97619 -1.14503 3.09392 1.02937 3.11274 -1.07146 -1.12690 0.95647 3.05545 3.09795 -1.10186 0.99712 -1.09359 0.99817 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0.00023 0.00022 0.00022 0.00022 0.00021 0.00021 -0.00013 -0.00022 -0.00023 -0.00010 -0.00019 -0.00020 -0.00012 -0.00022 -0.00022 0.00003 -0.00006 0.00009 0.00000 0.00009 -0.00001 -0.00042 -0.00037 -0.00033 -0.00028 0.00021 0.00018 0.00012 0.00009 0.00056 0.00027 0.00050 0.00020 0.00009 0.00012 0.00012 0.00015 -0.00024 -0.00018 0.00004 0.00009 -0.00016 -0.00022 -0.00020 -0.00025 -0.00004 0.00003 0.00001 0.00009 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00008 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00005 -0.00001 -0.00003 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 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0.00030 0.00030 0.00029 0.00030 0.00030 0.00029 0.00030 -0.00017 -0.00007 -0.00002 -0.00013 -0.00002 0.00003 -0.00014 -0.00003 0.00002 -0.00105 -0.00113 -0.00115 -0.00124 -0.00122 -0.00130 0.00010 0.00018 0.00018 0.00026 -0.00012 0.00000 -0.00020 -0.00008 -0.00026 -0.00001 -0.00035 -0.00010 0.00006 -0.00002 -0.00006 -0.00015 0.00010 0.00015 -0.00012 -0.00007 0.00010 0.00005 0.00019 0.00014 -0.00012 0.00016 0.00004 0.00006 -0.00001 0.00001 0.00001 0.00008 -0.00005 0.00027 0.00010 0.00001 0.00004 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00003 0.00001 0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00018 0.00013 0.00006 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00005 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00009 0.00005 -0.00003 0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00005 -0.00003 0.00002 0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00004 -0.00017 0.00011 -0.00003 0.00004 0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00010 0.00006 0.00016 -0.00013 -0.00003 -0.00002 -0.00015 0.00018 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00019 0.00017 -0.00009 0.00003 0.00007 -0.00005 -0.00010 0.00014 -0.00003 0.00005 -0.00001 0.00084 0.00070 -0.00135 -0.00147 -0.00041 -0.00028 0.00328 0.00339 0.00338 -0.00024 -0.00019 -0.00036 -0.00031 -0.00001 0.00004 -0.00001 0.00003 0.00073 0.00062 0.00061 0.00070 0.00059 0.00059 0.00072 0.00061 0.00060 -0.00019 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00021 -0.00018 -0.00018 -0.00063 -0.00061 -0.00058 -0.00050 -0.00047 -0.00044 -0.00053 -0.00050 -0.00047 0.00038 0.00031 0.00037 0.00034 0.00026 0.00033 0.00035 0.00028 0.00034 0.00064 0.00066 0.00068 0.00065 0.00067 0.00069 0.00062 0.00063 0.00066 0.00055 0.00053 0.00054 0.00053 0.00051 0.00052 0.00053 0.00051 0.00052 -0.00030 -0.00029 -0.00024 -0.00023 -0.00022 -0.00017 -0.00026 -0.00025 -0.00020 -0.00101 -0.00119 -0.00106 -0.00124 -0.00113 -0.00131 -0.00032 -0.00019 -0.00015 -0.00001 0.00009 0.00018 -0.00008 0.00001 0.00031 0.00025 0.00015 0.00010 0.00014 0.00010 0.00005 0.00000 -0.00014 -0.00003 -0.00009 0.00002 -0.00006 -0.00017 -0.00001 -0.00012 2.65145 2.68848 2.44122 2.43172 2.43907 2.43553 2.57399 2.81309 2.34646 2.81060 2.80754 2.92147 2.92075 2.09423 2.09834 2.93398 2.09968 2.09855 2.91806 2.09735 2.09844 2.92561 2.92442 2.10072 2.94139 2.09532 2.09218 2.86476 2.09042 2.08821 2.09330 2.08997 2.08789 2.09285 2.09065 2.08995 2.69405 2.66272 2.69685 2.66466 2.06667 2.66123 2.64849 2.06469 2.07427 2.08322 2.08229 2.07598 1.99933 2.15971 2.06837 2.05451 2.17226 2.05230 2.05862 1.96710 1.91967 1.90633 1.90238 1.90708 1.85806 2.00532 1.90897 1.89596 1.89877 1.89395 1.85501 1.97167 1.90763 1.90669 1.90692 1.91091 1.85648 1.95843 1.92607 1.87902 1.92664 1.88541 1.88575 1.95747 1.91412 1.91323 1.90634 1.90400 1.86641 1.95985 1.90408 1.89125 1.90655 1.92273 1.87748 1.92855 1.93521 1.95580 1.88012 1.88320 1.87818 1.93037 1.94418 1.94200 1.88117 1.87965 1.88390 2.10501 2.11041 2.06752 2.00955 2.17266 2.09989 2.09850 2.10573 2.07886 2.15375 2.02316 2.10525 2.07913 2.07316 2.13089 2.06384 2.10090 2.11840 1.84780 2.18439 2.24844 1.82120 1.92264 1.90960 1.94492 1.94261 1.92054 -2.27408 0.91759 -2.91090 0.30178 3.13479 -0.08142 3.10015 1.01067 -1.10275 0.22495 -2.86811 -2.95245 0.23767 0.00101 3.13932 -3.13930 -0.00099 3.04849 -1.09386 0.92390 -1.10799 1.03285 3.05061 0.92527 3.06611 -1.19932 3.12483 0.99782 -1.02692 0.98837 -1.13864 3.11980 -1.03556 3.12062 1.09587 1.10479 -3.02182 -0.96754 -1.04152 1.11506 -3.11385 -3.05272 -0.89614 1.15814 3.10561 0.98431 -1.05986 -1.05017 3.11172 1.06755 0.97655 -1.14475 3.09427 1.03001 3.11340 -1.07078 -1.12625 0.95714 3.05614 3.09857 -1.10123 0.99778 -1.09304 0.99870 3.10175 1.08186 -3.10959 -1.00654 3.14001 -1.05143 1.05161 3.14131 -1.02569 1.01358 -1.01612 1.10007 3.13933 1.01831 3.13449 -1.10943 -1.45204 1.66560 2.71638 -0.44917 0.65767 -2.50788 0.00492 3.09870 -3.11330 -0.01952 -3.12316 0.03334 -0.00502 -3.13170 0.03319 3.12406 -3.05588 0.03499 -3.12981 0.01518 -0.00291 -3.14110 3.06975 -0.06074 -0.02476 3.12793 -3.13831 -0.00794 -0.00011 3.13026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000016 0.007647 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333511e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 23 25 25 25 19 24 8 8 9 9 24 25 24 21 22 11 12 26 27 13 28 29 14 30 31 16 17 32 15 33 34 18 35 36 37 38 39 40 41 42 19 20 21 22 43 23 23 44 45 46 47 1.4031 1.4226 1.2918 1.2868 1.2907 1.2888 1.3621 1.4886 1.2417 1.4872 1.4856 1.546 1.5456 1.1082 1.1104 1.5526 1.1111 1.1105 1.5442 1.1099 1.1104 1.5482 1.5475 1.1116 1.5565 1.1088 1.1071 1.5159 1.1062 1.105 1.1077 1.106 1.1049 1.1075 1.1063 1.1059 1.4257 1.409 1.4271 1.4101 1.0936 1.4083 1.4015 1.0926 1.0977 1.1024 1.1019 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 19 24 2 2 3 4 4 5 11 11 11 12 12 26 10 10 10 13 13 28 10 10 10 14 14 30 11 11 11 16 16 17 12 12 12 15 15 33 14 14 14 18 18 35 13 13 13 37 37 38 13 13 13 40 40 41 15 15 19 1 1 18 18 18 22 8 8 19 9 9 20 21 21 22 1 1 6 6 6 6 45 45 46 1 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 25 3 21 21 5 22 22 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 16 17 32 17 32 32 15 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 44 44 6 7 7 45 46 47 46 47 47 118.9508 114.5562 123.7421 118.5076 117.7162 124.4586 117.5896 117.9517 112.7095 109.9889 109.2251 108.9979 109.2653 106.4583 114.8969 109.3806 108.6274 108.7932 108.5117 106.2834 112.9662 109.3018 109.2449 109.2592 109.487 106.3672 112.2118 110.3567 107.6594 110.3859 108.0278 108.0439 112.1531 109.6695 109.6225 109.2232 109.0912 106.9401 112.3008 109.0894 108.3625 109.2352 110.1606 107.5717 110.4983 110.8795 112.0607 107.7221 107.9002 107.6099 110.6024 111.3939 111.2666 107.7837 107.6965 107.9396 120.6057 120.9237 118.457 115.1291 124.4918 120.3166 120.2364 120.6583 119.0999 123.4029 115.9171 120.6213 119.1247 118.7821 122.093 118.2479 120.3833 121.3657 105.8764 125.1547 128.8222 104.3499 110.1649 109.4043 111.4373 111.3003 110.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 25 25 24 24 24 2 2 3 3 4 4 5 5 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 17 17 17 32 32 32 11 11 11 16 16 16 32 32 32 12 12 12 33 33 33 34 34 34 14 14 35 35 36 36 15 15 20 20 15 15 19 19 1 1 18 18 18 18 43 43 8 8 19 19 9 9 20 1 1 1 1 6 6 6 6 6 8 8 8 8 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 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 24 25 25 25 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 21 6 7 1 7 45 46 47 19 23 19 23 20 23 20 23 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 16 17 32 16 17 32 16 17 32 15 33 34 15 33 34 15 33 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 18 35 36 18 35 36 18 35 36 19 20 19 20 19 20 1 21 1 21 22 43 22 43 8 23 8 23 9 23 9 23 22 44 22 44 21 44 21 -130.3436 52.5339 -166.7054 17.3752 179.634 -4.6486 177.4376 57.7128 -63.3764 12.9021 -164.3202 -169.1423 13.6353 0.0586 179.8674 -179.8677 -0.0589 174.6236 -62.7091 52.9003 -63.5232 59.1441 174.7536 52.9728 175.6401 -68.7505 179.0503 57.1804 -58.829 56.6385 -65.2314 178.7592 -59.3217 178.8084 62.799 63.336 -173.1023 -55.4025 -59.6463 63.9153 -178.3848 -174.8779 -51.3162 66.3836 177.9166 56.3794 -60.7464 -60.1895 178.2733 61.1475 55.9318 -65.6054 177.2688 58.9785 178.347 -61.3904 -64.5668 54.8017 175.0643 177.4997 -63.1318 57.1309 -62.658 57.191 177.6862 61.9556 -178.1954 -57.7002 179.8792 -60.2718 60.2234 180.0013 -58.7509 58.0877 -58.206 63.0419 179.8804 58.3596 179.6075 -63.554 -83.1379 95.5 155.6978 -25.6643 37.7462 -143.6159 0.3005 177.5533 -178.3704 -1.1176 -178.9495 1.8999 -0.283 -179.4336 1.8844 178.9811 -175.0977 1.9991 -179.3334 0.8644 -0.1696 -179.9718 175.8918 -3.4782 -1.4136 179.2164 -179.8087 -0.4452 -0.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.1803999999998 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.357611 0.000000 3.357984 2.195254 0.000000 6.277845 6.627949 6.627394 0.000000 6.280928 5.554659 5.554318 2.195245 0.000000 2.248981 4.245137 4.804040 8.266601 8.272009 0.000000 2.332807 3.390175 4.662173 6.653988 6.656464 2.305058 0.000000 2.813067 1.253679 1.253687 5.979730 5.000468 4.279984 3.636672 0.000000 5.574721 5.508473 5.508022 1.254692 1.254832 7.594656 5.999680 4.867441 0.000000 5.681955 8.890380 8.169638 7.735151 9.031988 6.634318 7.126632 8.015681 7.903064 0.000000 6.936065 10.222297 9.606914 8.981740 10.416599 7.566093 8.159492 9.416579 9.249431 1.531825 0.000000 4.653955 7.853964 7.458024 6.865033 8.162255 5.579588 5.789302 7.099441 6.995974 1.531261 2.527392 0.000000 8.116922 11.373522 10.535266 10.020098 11.435604 8.788277 9.535483 10.487890 10.307030 2.568586 1.539855 3.917940 0.000000 3.516199 6.540288 6.051587 5.695098 6.774792 4.953611 4.924551 5.700719 5.662096 2.527994 3.889253 1.532027 5.096033 0.000000 2.845084 5.617097 5.617234 5.060826 6.057976 4.268656 3.662411 4.974464 4.941260 3.907461 5.083019 2.556109 6.434096 1.532704 0.000000 7.965392 11.184413 10.164389 10.562738 11.741730 8.543258 9.602139 10.274239 10.687740 3.024635 2.512334 4.431878 1.530814 5.380585 6.791148 0.000000 9.394732 12.701031 11.964979 11.271327 12.790588 9.857776 10.636585 11.871005 11.629571 3.926645 2.551700 5.077923 1.529318 6.409463 7.632659 2.502104 0.000000 2.386254 4.439555 4.439644 4.121474 4.721515 4.323668 3.307945 3.722931 3.714093 5.074825 6.397722 3.910335 7.641588 2.547861 1.508103 7.877159 8.935094 0.000000 1.365032 3.187551 3.187728 4.941006 4.941298 3.492303 2.678932 2.449698 4.209707 5.829815 7.183852 4.758936 8.372712 3.387794 2.524879 8.379031 9.701576 1.394931 0.000000 3.659570 4.941093 4.941036 2.727503 3.569858 5.637544 4.302241 4.211876 2.437704 5.762683 7.085130 4.692977 8.269686 3.366209 2.504325 8.640397 9.564762 1.394720 2.415878 0.000000 2.394180 2.306008 2.306051 4.721447 4.121963 4.334535 3.313446 1.422297 3.714289 7.048035 8.458918 6.061185 9.581498 4.615509 3.804380 9.538063 10.956936 2.416047 1.394885 2.789673 0.000000 4.154665 4.423989 4.423862 2.305975 2.306078 6.194656 4.723465 3.709720 1.420059 6.992607 8.375231 6.009518 9.491603 4.599679 3.790732 9.768482 10.835980 2.415890 2.789648 1.394848 2.415914 0.000000 3.664715 3.165894 3.165680 3.569996 2.728042 5.645859 4.306471 2.429591 2.438046 7.558320 8.989994 6.593197 10.089458 5.112919 4.297680 10.177412 11.476113 2.789674 2.415829 2.415965 1.394681 1.394929 0.000000 1.401022 3.418402 4.159065 6.962700 6.966365 1.363065 1.224547 3.386229 6.281112 6.440046 7.515869 5.246114 8.806112 4.366682 3.401047 8.719231 9.955468 3.165608 2.322923 4.395817 3.174051 4.899146 4.401884 0.000000 3.574056 4.964612 5.924382 9.226674 9.232584 1.431326 2.714627 5.298141 8.578450 7.661098 8.420414 6.535087 9.692870 6.097145 5.278582 9.499798 10.625029 5.424932 4.681726 6.675903 5.435751 7.224691 6.684681 2.364395 0.000000 5.393425 8.604549 7.714029 8.136745 9.207784 6.285608 7.073196 7.699230 8.152436 1.094896 2.174392 2.141383 2.836497 2.739715 4.173983 2.693096 4.263978 5.192173 5.704857 6.018079 6.884162 7.145888 7.526557 6.232272 7.382066 0.000000 6.101113 9.134991 8.289061 7.280156 8.657184 7.340281 7.631133 8.175090 7.541559 1.096519 2.161449 2.164702 2.792664 2.748474 4.179872 3.367283 4.202745 5.166193 6.029090 5.613523 7.129694 6.781909 7.460119 6.994268 8.444608 1.766741 0.000000 6.830492 10.176020 9.685184 9.538972 10.890965 7.131706 7.912433 9.463820 9.727208 2.160397 1.097645 2.749617 2.170158 4.179691 5.208791 2.767828 2.795245 6.594379 7.261511 7.442181 8.595016 8.748177 9.261370 7.247242 7.858751 2.515488 3.065918 0.000000 7.367069 10.591597 10.118758 8.790007 10.398568 8.040623 8.373771 9.820747 9.189883 2.154631 1.097479 2.737664 2.158397 4.155493 5.176155 3.458022 2.752023 6.538036 7.483469 7.084803 8.758268 8.420158 9.173562 7.873750 8.826824 3.069957 2.506752 1.758934 0.000000 4.482634 7.781185 7.542653 7.577979 8.753475 4.964418 5.429845 7.148365 7.611876 2.163973 2.767295 1.096592 4.212392 2.161717 2.796783 4.581180 5.214701 4.218433 4.864926 5.212596 6.238317 6.513062 6.949211 4.844261 5.786428 2.481778 3.070550 2.534513 3.080987 0.000000 5.303987 8.358722 8.134319 6.646710 8.173153 6.229710 6.117186 7.657431 6.952101 2.162017 2.746823 1.096625 4.186434 2.159979 2.780266 5.016934 5.163032 4.174608 5.233939 4.731318 6.505299 6.108172 6.875746 5.774717 7.070495 3.052124 2.519378 3.063767 2.499187 1.765623 0.000000 8.415550 11.565962 10.631841 9.665380 11.137339 9.332621 9.914126 10.611369 10.026815 2.789529 2.158706 4.198981 1.097431 5.204808 6.596715 2.145208 2.136783 7.698024 8.510942 8.160429 9.640845 9.332870 10.013849 9.217382 10.321959 3.161606 2.564488 3.067097 2.493351 4.736251 4.369515 0.000000 4.184627 6.898273 6.238766 5.086623 6.296209 5.883114 5.654795 5.952150 5.175687 2.736132 4.155552 2.157196 5.187806 1.097657 2.160382 5.557512 6.556878 2.759997 3.751582 3.138554 4.771184 4.305848 4.999640 5.172043 7.072828 3.054235 2.498688 4.692667 4.326981 3.063666 2.509651 5.062228 0.000000 3.065029 6.171566 5.439144 6.238612 7.017898 4.511015 4.882546 5.269596 6.016810 2.755213 4.183174 2.160397 5.227890 1.097537 2.160788 5.192026 6.614154 2.805616 3.200127 3.807006 4.385528 4.846176 5.084677 4.091047 5.776615 2.510757 3.070882 4.377895 4.695628 2.504664 3.064780 5.401257 1.758011 0.000000 3.823284 6.323676 6.510536 4.802573 6.114764 5.079624 4.163298 5.765719 4.921583 4.177256 5.170399 2.758271 6.579392 2.157220 1.098598 7.166593 7.663753 2.129913 3.355900 2.617335 4.505716 3.986150 4.755507 4.169448 5.914669 4.691013 4.364986 5.350486 5.028095 3.088830 2.529135 6.690393 2.522968 3.063167 0.000000 2.541205 5.496018 5.721545 5.969082 6.811269 3.416063 3.029653 5.029035 5.756905 4.212802 5.223807 2.789942 6.638244 2.163873 1.095791 6.914102 7.744430 2.156040 2.697149 3.352390 4.060967 4.522722 4.804262 2.718643 4.304873 4.379437 4.727848 5.116455 5.378303 2.582620 3.106247 6.970530 3.066914 2.515101 1.734856 0.000000 7.737044 11.000934 10.085027 10.944726 12.049218 8.035370 9.278224 10.172546 10.994398 3.300367 2.721580 4.478591 2.184543 5.483922 6.782517 1.095304 2.850292 7.921078 8.314204 8.826749 9.522499 9.973152 10.288065 8.363706 8.893854 2.843359 3.931753 2.525211 3.730750 4.361327 5.142310 3.067760 5.864676 5.216757 7.213960 6.730883 0.000000 8.975855 12.150488 11.030164 11.456345 12.630928 9.549066 10.667836 11.211426 11.599699 4.059133 3.470932 5.504137 2.173416 6.418910 7.855845 1.095929 2.666780 8.902941 9.387094 9.626527 10.506262 10.720749 11.125973 9.759672 10.505413 3.727184 4.254875 3.737118 4.299923 5.675000 6.047269 2.539148 6.520681 6.202222 8.226421 8.002026 1.769553 0.000000 7.344846 10.459262 9.303933 9.910075 10.969160 8.119002 9.152947 9.490026 9.967842 2.763357 2.842064 4.193826 2.187115 4.859849 6.335697 1.093892 3.460960 7.270166 7.705929 8.007646 8.784964 9.050805 9.404313 8.227836 9.191466 2.177369 2.956310 3.241783 3.831165 4.469784 4.911439 2.444318 4.951066 4.540918 6.816957 6.546408 1.776895 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2.182791 1.111095 2.840407 2.180979 4.263404 5.306381 2.804664 2.804712 6.672251 7.246940 7.629454 8.598772 8.911196 9.363440 7.463380 8.220998 2.514690 3.096649 0.000000 7.143850 9.662314 11.045849 9.135824 10.716625 8.107477 9.073156 9.851843 9.495410 2.172546 1.110497 2.750803 2.176853 4.208762 5.200639 3.517405 2.697198 6.591157 7.471393 7.270174 8.789431 8.611135 9.310572 8.168701 9.313991 3.093676 2.557944 1.777543 0.000000 4.258162 6.895999 8.405310 7.738006 8.902430 5.139093 6.064520 7.164436 7.757389 2.180505 2.794305 1.109863 4.279540 2.178719 2.812509 4.782361 5.247294 4.217422 4.813076 5.290199 6.216001 6.574784 6.991364 5.161604 6.358448 2.538285 3.095868 2.606671 3.041393 0.000000 5.140870 7.739948 8.879646 6.861716 8.394611 6.508696 6.985118 7.736240 7.158189 2.180202 2.806664 1.110448 4.232623 2.182104 2.782284 5.167492 5.160442 4.198826 5.230925 4.852455 6.542815 6.233343 6.981904 6.233172 7.804133 3.091477 2.526316 3.194035 2.522953 1.777492 0.000000 8.237620 10.368783 11.756310 9.970618 11.417173 9.238896 10.441083 10.611025 10.295439 2.802978 2.166463 4.212035 1.111647 5.254519 6.636843 2.167446 2.167084 7.758285 8.514630 8.323879 9.665785 9.499349 10.131076 9.398165 10.523183 3.200661 2.541438 3.083589 2.523033 4.762434 4.356724 0.000000 4.035418 6.105529 7.005259 5.285181 6.475321 5.902928 6.213835 5.954733 5.352223 2.796874 4.246659 2.183222 5.285624 1.108787 2.188305 5.742330 6.633381 2.783923 3.726520 3.250666 4.764263 4.402143 5.063263 5.419412 7.371219 3.090121 2.578551 4.797328 4.435612 3.096607 2.552888 5.118536 0.000000 2.800417 4.988013 6.385479 6.369086 7.112506 4.322689 5.118154 5.181606 6.118825 2.829783 4.257916 2.181370 5.356223 1.107116 2.185352 5.442693 6.724633 2.782390 3.089176 3.852798 4.290057 4.858846 5.064050 4.110232 5.791922 2.587875 3.180874 4.438317 4.757521 2.517629 3.097064 5.506744 1.780580 0.000000 3.825658 6.273900 6.968320 4.852406 6.242575 5.633661 5.275942 5.959573 5.017173 4.230888 5.254682 2.799995 6.659727 2.184651 1.106199 7.376107 7.694587 2.150966 3.424227 2.656912 4.605618 4.049988 4.864757 4.865628 6.906185 4.767206 4.406640 5.500868 5.073563 3.150441 2.550943 6.703077 2.531877 3.094349 0.000000 2.494851 5.200684 6.357583 6.027575 6.915873 3.948316 3.938912 5.198495 5.842061 4.236346 5.246165 2.782865 6.698247 2.174303 1.105032 7.127302 7.755474 2.161909 2.728946 3.380044 4.126189 4.556509 4.879942 3.353966 5.189375 4.441560 4.770018 5.172248 5.340947 2.565633 3.082700 6.987627 3.089286 2.520982 1.784053 0.000000 7.822424 9.780216 11.615650 11.440866 12.505006 8.070632 9.830000 10.382825 11.459709 3.522598 2.823310 4.769032 2.196584 5.808651 7.137167 1.107730 2.830960 8.257780 8.573832 9.232286 9.774926 10.349955 10.617517 8.665709 9.100257 3.113856 4.099437 2.598481 3.805635 4.685095 5.401487 3.095870 6.159887 5.579310 7.561143 7.077556 0.000000 8.956009 10.787183 12.469237 11.809145 12.948588 9.462863 11.119204 11.294956 11.922282 4.173140 3.535620 5.660169 2.200109 6.601524 8.062277 1.105967 2.757053 9.099383 9.522123 9.887438 10.632594 10.960030 11.322183 9.949657 10.589410 3.885143 4.297403 3.808703 4.355239 5.880360 6.168537 2.534830 6.665138 6.446919 8.403889 8.213993 1.787758 0.000000 7.259304 9.029597 10.687241 10.302128 11.306419 7.879743 9.474732 9.519210 10.314469 2.867123 2.864960 4.322211 2.214142 5.030732 6.527532 1.104854 3.517586 7.454870 7.802201 8.278319 8.876650 9.296708 9.588471 8.299819 9.085793 2.288303 3.054375 3.203602 3.887099 4.605586 5.030391 2.512778 5.115901 4.753774 6.993774 6.716335 1.788885 1.784158 0.000000 9.195372 11.535077 13.237878 12.077396 13.512289 9.592044 11.067852 11.988786 12.338955 4.298819 2.818596 5.304555 2.197145 6.728790 7.845542 2.810538 1.107481 9.210030 9.829136 10.063293 11.153314 11.351138 11.869110 10.035449 10.591189 4.574665 4.792443 2.623028 3.055818 5.209466 5.427497 3.096563 7.058565 6.909881 7.919887 7.769205 2.648035 3.113570 3.846846 0.000000 9.475444 11.904086 13.376670 11.364833 13.010066 10.241919 11.422784 12.174932 11.798104 4.209088 2.785862 5.166954 2.206302 6.583143 7.664827 3.515288 1.106320 9.029447 9.871896 9.666362 11.169410 10.982862 11.690880 10.462479 11.369522 4.830232 4.368025 3.159513 2.472221 5.364932 4.979885 2.523355 6.699035 7.006226 7.525345 7.783066 3.848626 3.780385 4.384281 1.788543 0.000000 10.103371 12.313013 13.900607 12.350484 13.836610 10.723118 12.157991 12.698018 12.687362 4.795676 3.517538 6.070083 2.204416 7.358215 8.634131 2.785614 1.105950 9.898863 10.588238 10.592593 11.827055 11.828002 12.416586 11.092826 11.832924 5.069306 4.904800 3.823036 3.722661 6.266622 6.154823 2.520944 7.432179 7.554650 8.674497 8.761711 3.185544 2.540817 3.790113 1.787252 1.789079 0.000000 4.565037 6.150043 6.060245 2.418336 3.966193 6.732543 5.833354 5.393265 2.686929 5.824282 7.081229 4.724365 8.268058 3.579477 2.769382 8.904750 9.453426 2.180078 3.437421 1.093633 3.910697 2.164349 3.436547 5.664610 8.020700 6.239655 5.599304 7.545874 6.939356 5.342056 4.548347 8.042088 3.212730 4.241976 2.456082 3.713106 9.280829 9.833714 8.325773 9.862897 9.283665 10.315490 0.000000 4.673435 3.909277 2.362250 3.990628 2.451120 6.350969 4.936116 2.641467 2.710761 8.666962 10.141050 7.724886 11.221284 6.211036 5.472671 11.341433 12.613832 3.957021 3.454768 3.452712 2.175633 2.179902 1.092579 5.167641 7.281906 8.552742 8.576542 10.413794 10.367492 8.066030 8.057803 11.095759 6.063373 6.065390 5.937105 5.953636 11.576871 12.239041 10.493011 12.905719 12.728101 13.412272 4.337527 0.000000 4.276914 4.648674 6.709798 10.558735 10.325748 2.056852 3.843587 5.730084 9.785014 7.934796 8.666602 7.223606 9.727673 6.806541 6.547677 9.281632 10.692878 6.598889 5.580721 7.913063 6.181626 8.317784 7.576904 3.272835 1.097655 7.344350 8.780665 8.034389 9.294509 6.469476 8.052881 10.401726 7.749845 6.067448 7.483145 5.721609 8.684766 10.223458 8.808858 10.259932 11.192222 11.533020 8.762471 8.188954 0.000000 3.969354 4.589138 6.275544 9.793224 9.590613 2.135998 2.719302 5.366939 9.046692 8.226781 8.994437 7.212478 10.248749 6.716933 6.053694 10.062468 11.185336 6.022952 5.076956 7.250531 5.657295 7.633293 6.954510 2.676499 1.102383 7.850526 9.042264 8.407409 9.433953 6.458883 7.854228 10.873768 7.676653 6.204578 6.846751 5.146144 9.537098 11.084659 9.627097 10.789798 11.522193 12.123436 8.073781 7.572533 1.817854 0.000000 3.975550 3.489835 5.269621 9.813375 9.255011 2.126018 2.836044 4.490965 8.895185 8.690935 9.642086 7.830561 10.770184 7.084843 6.580364 10.399012 11.861782 6.228620 4.996272 7.374774 5.215370 7.494953 6.552650 2.705725 1.101901 8.148538 9.397112 9.158818 10.209176 7.238588 8.603762 11.312629 7.907924 6.372621 7.515080 5.882371 9.942026 11.362398 9.804038 11.548193 12.299111 12.722874 8.336627 6.991387 1.815971 1.806074 0.000000 0.2336257 0.0956106 0.0731592 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= 275 275 276 276 277 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14508 LenP2D= 43793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1256.39300395666 -1256.41605548551 -0.023051528858 -1254.45283478590 1.963220699619 -1255.81451768827 -1.361682902377 -1254.35585868911 1.458658999165 -1257.07307272552 -2.717214036411 -1254.90158412691 2.171488598608 -1256.84913893048 -1.947554803572 -1257.15608577198 -0.306946841493 -1257.16903167138 -0.012945899403 -1257.21672895054 -0.047697279165 -1257.21958937623 -0.002860425690 -1257.22032121863 -0.000731842395 -1257.22034578006 -0.000024561428 -1257.22035977520 -0.000013995138 -1257.22042230178 -0.000062526589 -1257.22041869629 0.000003605494 -1257.22042013297 -0.000001436681 -1257.22042070914 -0.000000576171 -1257.22042738034 -0.000006671197 -1257.22042774516 -0.000000364817 -1257.22042777887 -0.000000033713 -1257.22042778512 -0.000000006249 -1257.22042778562 -0.000000000506 -1257.22042778558 0.000000000047 -1257.22042778552 0.000000000053 -1257.22042779 26 1.253215273749e+03 -7.339909387666e+03 2.628649464444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 2.13316343e+00 1.23112774e+00 8.75350055e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 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 0.014279909 0.033292303 -0.011664403 -0.027072638 0.023803086 0.034274833 0.012988536 -0.005954178 -0.045924189 0.032639078 -0.028540001 0.025958969 -0.045625307 -0.002501860 -0.021773982 0.012000902 -0.017533602 -0.028133615 -0.015774162 -0.009848134 0.023069966 -0.004730898 0.009215703 -0.007600050 -0.004180578 -0.005405038 0.000304577 0.000560062 0.004275018 0.008346909 0.003500818 -0.006173060 -0.003267286 -0.005037559 -0.003812374 -0.005014081 -0.000718096 0.008375253 -0.001585629 -0.000213654 0.001246944 -0.002019242 -0.002318089 0.000751638 0.008334584 0.002603734 -0.003374983 -0.007804553 -0.000986375 -0.002739208 0.003902873 0.016690452 -0.001182012 0.008967925 -0.009536104 -0.021739950 0.001438095 0.006391038 -0.005497244 0.002883939 0.011693361 -0.028702969 0.013755380 0.012667002 0.027899269 -0.004282281 -0.016439929 0.003861214 -0.010266270 0.008743701 0.018285300 -0.006225171 -0.003567264 0.018609952 0.015271404 0.000323165 0.003428303 -0.006739484 -0.000958001 -0.007388027 -0.003100757 0.001791353 0.007700086 0.001777864 -0.000170143 -0.004188863 0.007324251 0.001254819 0.007309122 0.002885143 0.001032937 -0.003834347 0.007405520 -0.002189129 -0.008139739 -0.001971227 -0.000789232 -0.006820616 -0.002143945 -0.000870960 0.003746435 -0.005606732 0.000920769 -0.004903388 0.003722190 0.001127439 0.007154126 -0.000726216 -0.000583576 0.006943536 0.002442132 0.005899755 -0.000069076 -0.004031866 -0.006045693 0.000174001 -0.003879011 0.001301061 0.007145319 0.002048370 0.001852920 -0.003650693 0.006898578 0.005309732 -0.001259881 -0.004002555 -0.001127496 -0.004748655 0.001820648 -0.003473755 -0.004510685 0.000002591 0.003741576 0.000416884 -0.005997796 -0.000959964 -0.001333291 0.007182219 -0.005945521 0.000218382 0.003741380 0.045924189 0.011878847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.25353974571 -1257.25356503692 -0.000025291206 -1257.25356367802 0.000001358899 -1257.25356512902 -0.000001451001 -1257.25356522491 -0.000000095893 -1257.25356527725 -0.000000052334 -1257.25356528036 -0.000000003115 -1257.25356528182 -0.000000001460 -1257.25356528215 -0.000000000327 -1257.25356528205 0.000000000102 -1257.25356528 10 1.251566702653e+03 -7.281168833475e+03 2.600733083771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.856273 -18.844488 -18.822414 -18.822307 -18.817995 -18.817902 -18.796996 -14.235789 -14.229368 -10.106573 -10.035044 -10.011926 -10.001869 -9.975587 -9.971669 -9.970159 -9.965042 -9.927124 -9.910545 -9.901762 -9.901303 -9.894691 -9.890742 -9.880900 -9.880590 -1.134266 -1.128158 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57.412400 57.415939 57.412014 57.410833 57.397658 57.397881 57.400377 57.378656 57.394847 57.379718 57.373451 57.386436 80.066692 80.066661 105.851796 105.851502 105.844007 105.844803 105.841995 105.838719 105.837356 1.251566702653D+03 PT18146.600S Thu Sep 7 22:32:12 2017 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 47 O O O 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 -0.230324 -0.146448 -0.142369 -0.186379 -0.185294 -0.209705 -0.205326 -0.026686 0.014560 -0.400996 -0.404702 -0.384914 -0.022479 -0.395183 -0.571195 -0.734615 -0.727595 0.543988 -0.019702 -0.624444 0.374257 0.468846 -0.541117 0.274141 -0.511951 0.220782 0.201458 0.198485 0.199060 0.207147 0.200385 0.204886 0.214439 0.232570 0.226655 0.229800 0.209705 0.214607 0.225780 0.209746 0.214748 0.216598 0.309998 0.313095 0.248578 0.242740 0.254374 0.00000 -18.81790 -18.79700 -14.23579 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1.14109 1.15260 1.17156 1.19017 1.20694 1.25271 1.26367 1.27585 1.30092 1.30782 1.33872 1.35247 1.36788 1.40282 1.42665 1.51884 1.53998 1.54878 1.64245 1.68383 1.72687 1.74750 1.81055 22.26308 22.34020 22.48398 22.48861 22.51254 22.55109 22.56041 22.60762 22.62873 22.63537 22.64819 22.66305 22.66518 22.67688 22.68645 22.73823 31.31223 31.34089 41.43060 41.43120 41.47822 41.49410 41.50859 41.53980 41.56408 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13231 0.85933 0.94572 0.90142 1.19741 0.98674 1.25930 0.37174 0.15336 0.43693 1.13276 0.85881 0.99055 0.94089 1.21921 0.97419 1.09407 0.36284 0.24139 0.37388 1.13277 0.85879 0.99388 0.93214 0.88491 1.30991 1.08792 0.19024 0.41982 0.36551 1.13277 0.85881 0.99283 0.92786 1.18307 1.07479 1.02609 0.36390 0.29210 0.34233 1.13277 0.85880 0.99353 0.92927 0.90023 1.36246 1.02011 0.20962 0.44314 0.33650 1.13238 0.85928 0.95636 0.87989 1.19809 0.97179 1.25236 0.39313 0.14144 0.43724 1.13255 0.85911 0.97811 0.85737 1.04653 1.28134 1.04968 0.26728 0.41861 0.33102 1.15966 0.83047 0.89298 0.64894 0.95823 0.97592 0.97484 0.09152 0.16123 0.28311 1.15966 0.83046 0.89400 0.64853 0.95823 0.99248 0.95927 0.11956 0.16580 0.25853 1.17430 0.81421 0.72296 0.62469 0.86009 0.91598 0.87886 0.05279 0.20905 0.14492 1.17433 0.81419 0.72435 0.62664 0.85757 0.91126 0.87846 0.04482 0.20440 0.13982 1.17430 0.81421 0.72318 0.62556 0.85499 0.91707 0.88119 0.04043 0.19714 0.13771 1.17436 0.81418 0.72478 0.54518 0.85339 0.88940 0.85607 0.01493 0.11503 0.03646 1.17432 0.81419 0.72521 0.62903 0.84859 0.92802 0.87273 0.05340 0.21862 0.13003 1.17424 0.81414 0.72043 0.70334 0.84017 0.95002 0.89127 0.06367 0.24003 0.14579 1.17427 0.81434 0.72542 0.69289 0.91842 0.88923 0.89219 0.23700 0.18523 0.18614 1.17428 0.81430 0.72532 0.69532 0.87884 0.91467 0.90395 0.16434 0.23400 0.20937 1.17440 0.81381 0.75756 0.42306 0.90098 0.89876 0.78243 -0.09477 -0.25542 0.10917 1.17442 0.81376 0.77046 0.35590 0.87785 0.80801 0.84503 0.11010 0.04021 0.16530 1.17437 0.81390 0.75443 0.60284 0.88708 0.95174 0.77872 0.21048 0.21158 0.20968 1.17432 0.81382 0.75818 0.38166 0.88912 0.85095 0.84628 -0.08980 -0.13613 0.14856 1.17436 0.81391 0.76477 0.36743 0.90680 0.80655 0.87128 -0.16890 -0.11050 0.11411 1.17434 0.81389 0.75170 0.65490 0.94414 0.89520 0.78762 0.15611 0.19728 0.18349 1.17453 0.81419 0.80804 0.14162 0.82755 0.80677 0.80313 0.11405 0.07334 0.14255 1.17438 0.81429 0.75400 0.68583 0.96190 0.70363 0.96159 0.18520 0.07856 0.17842 0.51493 0.27456 0.51332 0.29535 0.51284 0.29649 0.51417 0.29678 0.51331 0.28596 0.51361 0.29429 0.51646 0.29037 0.51367 0.27799 0.51272 0.25152 0.51287 0.26584 0.50964 0.26008 0.50982 0.28656 0.51112 0.27674 0.51323 0.26453 0.51010 0.28404 0.51162 0.27605 0.51126 0.27525 0.50513 0.18935 0.49517 0.16593 0.51195 0.24273 0.50924 0.24225 0.50863 0.23101 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 47 O O O 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 -0.244258 -0.188580 -0.175894 -0.194543 -0.186416 -0.221957 -0.221619 0.023115 0.013482 -0.397841 -0.375838 -0.365777 -0.023778 -0.394118 -0.543117 -0.715141 -0.714378 0.490029 0.038962 -0.594818 0.363028 0.460199 -0.558672 0.294222 -0.497801 0.210502 0.191323 0.190671 0.189049 0.200733 0.192101 0.193167 0.208347 0.235758 0.221289 0.230278 0.203622 0.212146 0.222244 0.205855 0.212328 0.213495 0.305513 0.338894 0.245318 0.248509 0.260366 0.00000 2.22670956e+00 1.18739524e+00 7.81923781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6597 3.0181 1.9875 6.7150 -171.9790 -148.7672 -149.8111 -9.7986 -2.4415 6.6336 -15.1266 8.0853 7.0413 -9.7986 -2.4415 6.6336 11.2203 229.1034 -20.5300 30.7477 15.8051 5.5612 -27.7901 -12.2301 21.6600 -6.6923 -14166.6186 -4246.4638 -851.6731 -108.3473 -105.6704 -447.1123 165.8124 98.1570 -15.8254 -3339.2202 -2450.0620 -896.8673 13.7544 15.4393 40.4504 0 -1257.2535653 6.1E-9 3.159E-5 -11.246226,6.011192,5.235034,-7.285019,-1.8152213,4.9319275 C01 [X(C16H22N2O7)] 2.2267096 1.1873952 0.7819238 @ 0.000006504 -0.000181224 -0.000041718 0.000010371 0.000047556 -0.000030713 -0.000066346 -0.000012407 -0.000035219 0.000006785 -0.000007907 0.000014403 -0.000014603 0.000002038 0.000003122 0.000042718 -0.000036470 0.000048557 0.000058536 -0.000017802 -0.000051323 0.000032640 0.000004105 0.000044049 0.000004462 0.000007941 0.000003601 0.000004562 0.000001033 -0.000007150 0.000011908 -0.000012445 -0.000002754 0.000000008 0.000003940 0.000006341 -0.000009009 0.000007218 0.000001803 -0.000022235 0.000011043 0.000014772 0.000022909 -0.000011902 -0.000015714 -0.000000385 -0.000009564 -0.000001489 0.000010516 -0.000003875 0.000010261 -0.000057315 0.000031172 -0.000026041 0.000118173 0.000120596 0.000031187 -0.000010308 -0.000035153 -0.000002938 0.000000285 -0.000041521 -0.000003454 0.000001907 0.000009708 -0.000002112 -0.000010728 -0.000051537 0.000022754 -0.000125675 0.000123760 0.000039324 -0.000015444 0.000001177 -0.000042222 0.000000616 -0.000001286 -0.000007881 0.000002206 0.000000563 0.000007107 -0.000003323 0.000001328 -0.000001271 -0.000001125 -0.000002749 0.000008369 -0.000000706 0.000004362 -0.000002906 0.000000609 -0.000000016 0.000002521 -0.000001325 -0.000005135 0.000003675 -0.000000162 -0.000002804 0.000003177 0.000001655 -0.000001932 0.000004810 -0.000004043 0.000005995 0.000007708 0.000002318 0.000021202 0.000000133 0.000000160 -0.000007986 -0.000003840 -0.000002077 -0.000009027 0.000004376 -0.000009838 -0.000003269 0.000004043 0.000000142 0.000000041 0.000003517 -0.000000435 -0.000002095 0.000000772 0.000001101 0.000000691 0.000004374 0.000008065 0.000013130 0.000009226 0.000001924 0.000028987 -0.000004874 -0.000003693 0.000001142 -0.000019411 0.000014912 0.000007869 -0.000004634 -0.000007216 0.000001508 0.000003680 332.1803999999998 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000169442 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H22N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1803999999998 0 1 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-641.inp" -scrdir="/scratch/" chk=000169442-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 000169442 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000034 0.060162 0.011296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.372477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2171.6155042545 294 688 294 94 94 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 47 47 47 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 0 332.1803999999998 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753208 0.000000 4.307533 2.274035 0.000000 6.362393 7.145798 6.265468 0.000000 6.413220 6.270678 4.786795 2.282415 0.000000 2.222442 3.172835 5.220786 8.519496 8.375088 0.000000 2.366404 2.879049 3.999160 7.248517 6.896978 2.348992 0.000000 3.041829 1.291817 1.286777 6.076236 5.035862 4.075882 3.098013 0.000000 5.684343 6.076616 5.018627 1.290705 1.288821 7.771639 6.416677 4.937428 0.000000 5.479267 7.775263 9.200370 8.003230 9.267670 6.580175 7.648355 8.009596 8.137665 0.000000 6.723811 9.119406 10.637266 9.297237 10.693776 7.555103 8.747604 9.419708 9.524096 1.545969 0.000000 4.448033 6.987599 8.313747 7.058752 8.343555 5.708489 6.458100 7.119525 7.171865 1.545572 2.573659 0.000000 7.952198 10.158469 11.703232 10.350911 11.732097 8.722361 10.069333 10.505567 10.599132 2.611829 1.552622 3.979141 0.000000 3.331924 5.708190 6.865343 5.850193 6.920147 5.020161 5.487750 5.711707 5.804044 2.575986 3.955312 1.544166 5.186381 0.000000 2.793611 5.302108 6.219175 5.135451 6.178460 4.650831 4.509744 5.119242 5.041248 3.959728 5.146409 2.572919 6.521656 1.556533 0.000000 7.929517 9.869137 11.564317 10.962009 12.098740 8.457562 10.070601 10.366211 11.050834 3.161290 2.573875 4.606681 1.548170 5.585878 7.015692 0.000000 9.207808 11.520574 13.103946 11.567004 13.066324 9.840359 11.206133 11.886788 11.893576 3.953279 2.545006 5.107655 1.547513 6.472490 7.674987 2.541800 0.000000 2.387591 4.311816 4.849252 4.179971 4.822938 4.560627 3.919748 3.859397 3.795574 5.127331 6.463910 3.923069 7.736039 2.551794 1.515936 8.091802 8.992881 0.000000 1.403150 2.901690 3.691448 5.009840 5.023502 3.532376 2.844845 2.566116 4.284228 5.813045 7.174468 4.722511 8.398696 3.343697 2.555684 8.518527 9.703569 1.425725 0.000000 3.680533 5.070811 5.002951 2.771108 3.650299 5.865404 4.907715 4.301187 2.496937 5.914179 7.263859 4.795330 8.466209 3.446912 2.545308 8.933399 9.724697 1.408984 2.435638 0.000000 2.504649 2.390453 2.376445 4.787955 4.173440 4.250023 3.149294 1.487163 3.769865 7.051958 8.474788 6.054558 9.624840 4.596871 3.865989 9.674723 10.983953 2.474532 1.427079 2.817572 0.000000 4.199220 4.779286 4.119921 2.376795 2.379729 6.294704 5.055716 3.743613 1.485630 7.129993 8.542903 6.099995 9.680377 4.662807 3.839581 10.038706 10.997287 2.444303 2.798652 1.410102 2.411570 0.000000 3.774438 3.613298 2.719146 3.638052 2.765993 5.638496 4.327676 2.454708 2.485216 7.649752 9.103076 6.657632 10.225730 5.157573 4.380145 10.396263 11.593015 2.864449 2.463149 2.460195 1.408266 1.401504 0.000000 1.422600 2.591954 4.273401 7.319845 7.133430 1.362090 1.241718 3.124948 6.543531 6.634506 7.744726 5.568280 9.003327 4.634941 3.937706 8.915445 10.173559 3.545575 2.434153 4.748943 3.092127 5.086548 4.433467 0.000000 3.609308 3.915372 5.834061 9.715271 9.415361 1.488579 2.787650 4.882255 8.909412 7.915113 8.766143 7.042205 9.924912 6.459292 5.993153 9.603334 10.948794 5.882601 4.805876 7.137144 5.323014 7.463705 6.692014 2.399254 0.000000 5.184778 7.266979 8.846054 8.370298 9.394346 6.090848 7.410484 7.640552 8.347761 1.108207 2.188482 2.175333 2.899741 2.788402 4.249471 2.862296 4.337207 5.243180 5.672270 6.148910 6.853267 7.247109 7.577978 6.300387 7.412373 0.000000 5.952187 8.099153 9.327952 7.594716 8.945651 7.297993 8.197958 8.207908 7.823642 1.110401 2.180258 2.180432 2.807976 2.814588 4.246663 3.455773 4.203573 5.252487 6.056240 5.803091 7.179630 6.968199 7.599661 7.221889 8.696055 1.777186 0.000000 6.605076 9.038539 10.707139 9.857355 11.157350 7.128878 8.474998 9.451440 9.999211 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10.368782 11.756310 9.970617 11.417172 9.238896 10.441083 10.611024 10.295438 2.802978 2.166463 4.212034 1.111647 5.254519 6.636843 2.167446 2.167085 7.758284 8.514630 8.323879 9.665785 9.499349 10.131076 9.398165 10.523183 3.200661 2.541437 3.083588 2.523033 4.762434 4.356723 0.000000 4.035418 6.105530 7.005259 5.285181 6.475322 5.902928 6.213835 5.954734 5.352223 2.796874 4.246659 2.183222 5.285623 1.108788 2.188306 5.742330 6.633381 2.783923 3.726521 3.250666 4.764263 4.402144 5.063264 5.419412 7.371220 3.090121 2.578551 4.797328 4.435612 3.096607 2.552888 5.118535 0.000000 2.800417 4.988013 6.385479 6.369085 7.112507 4.322689 5.118154 5.181606 6.118824 2.829783 4.257915 2.181369 5.356222 1.107115 2.185352 5.442693 6.724633 2.782389 3.089177 3.852798 4.290057 4.858846 5.064050 4.110232 5.791922 2.587874 3.180874 4.438316 4.757521 2.517629 3.097063 5.506743 1.780580 0.000000 3.825658 6.273900 6.968320 4.852405 6.242575 5.633661 5.275941 5.959573 5.017172 4.230888 5.254682 2.799995 6.659727 2.184651 1.106198 7.376108 7.694588 2.150966 3.424227 2.656911 4.605617 4.049988 4.864756 4.865628 6.906185 4.767207 4.406641 5.500868 5.073563 3.150441 2.550943 6.703077 2.531878 3.094349 0.000000 2.494851 5.200684 6.357582 6.027574 6.915873 3.948316 3.938912 5.198495 5.842060 4.236346 5.246165 2.782866 6.698247 2.174303 1.105031 7.127303 7.755474 2.161909 2.728946 3.380044 4.126188 4.556508 4.879942 3.353966 5.189375 4.441561 4.770018 5.172249 5.340948 2.565633 3.082700 6.987627 3.089287 2.520982 1.784052 0.000000 7.822424 9.780216 11.615650 11.440866 12.505006 8.070632 9.830000 10.382825 11.459708 3.522598 2.823311 4.769032 2.196585 5.808651 7.137167 1.107731 2.830961 8.257780 8.573833 9.232286 9.774926 10.349956 10.617517 8.665709 9.100257 3.113856 4.099437 2.598481 3.805635 4.685095 5.401487 3.095870 6.159887 5.579309 7.561143 7.077556 0.000000 8.956010 10.787183 12.469237 11.809145 12.948589 9.462863 11.119204 11.294957 11.922282 4.173140 3.535621 5.660170 2.200109 6.601525 8.062277 1.105967 2.757054 9.099383 9.522124 9.887438 10.632594 10.960031 11.322183 9.949657 10.589410 3.885144 4.297404 3.808703 4.355240 5.880360 6.168537 2.534831 6.665139 6.446919 8.403890 8.213994 1.787758 0.000000 7.259304 9.029597 10.687240 10.302128 11.306419 7.879744 9.474732 9.519210 10.314468 2.867123 2.864960 4.322211 2.214142 5.030732 6.527532 1.104854 3.517587 7.454869 7.802201 8.278318 8.876649 9.296708 9.588471 8.299819 9.085793 2.288303 3.054375 3.203602 3.887099 4.605586 5.030391 2.512778 5.115900 4.753774 6.993774 6.716336 1.788886 1.784158 0.000000 9.195372 11.535077 13.237877 12.077396 13.512289 9.592044 11.067852 11.988786 12.338954 4.298819 2.818597 5.304555 2.197145 6.728790 7.845542 2.810538 1.107481 9.210030 9.829136 10.063293 11.153313 11.351138 11.869109 10.035449 10.591189 4.574665 4.792443 2.623028 3.055818 5.209465 5.427497 3.096563 7.058565 6.909881 7.919887 7.769205 2.648036 3.113571 3.846846 0.000000 9.475444 11.904086 13.376669 11.364833 13.010066 10.241920 11.422784 12.174932 11.798103 4.209088 2.785862 5.166954 2.206303 6.583143 7.664827 3.515288 1.106321 9.029447 9.871897 9.666362 11.169409 10.982862 11.690880 10.462479 11.369522 4.830232 4.368025 3.159513 2.472220 5.364932 4.979884 2.523356 6.699034 7.006226 7.525345 7.783066 3.848627 3.780386 4.384282 1.788543 0.000000 10.103371 12.313013 13.900606 12.350484 13.836609 10.723118 12.157990 12.698017 12.687361 4.795676 3.517538 6.070083 2.204416 7.358215 8.634130 2.785614 1.105950 9.898863 10.588238 10.592592 11.827054 11.828002 12.416586 11.092826 11.832924 5.069306 4.904799 3.823035 3.722660 6.266621 6.154823 2.520944 7.432178 7.554649 8.674496 8.761711 3.185545 2.540818 3.790113 1.787252 1.789079 0.000000 4.565037 6.150043 6.060245 2.418336 3.966193 6.732543 5.833353 5.393266 2.686928 5.824282 7.081229 4.724365 8.268058 3.579477 2.769381 8.904750 9.453426 2.180079 3.437421 1.093633 3.910697 2.164349 3.436547 5.664610 8.020700 6.239655 5.599304 7.545874 6.939357 5.342056 4.548347 8.042088 3.212731 4.241976 2.456082 3.713105 9.280829 9.833715 8.325773 9.862897 9.283665 10.315490 0.000000 4.673435 3.909277 2.362250 3.990628 2.451120 6.350969 4.936116 2.641467 2.710761 8.666962 10.141050 7.724886 11.221284 6.211036 5.472671 11.341433 12.613832 3.957021 3.454767 3.452713 2.175633 2.179902 1.092578 5.167641 7.281906 8.552742 8.576542 10.413794 10.367493 8.066030 8.057803 11.095759 6.063374 6.065391 5.937105 5.953636 11.576871 12.239041 10.493011 12.905718 12.728101 13.412272 4.337527 0.000000 4.276914 4.648674 6.709797 10.558735 10.325748 2.056852 3.843588 5.730084 9.785013 7.934797 8.666603 7.223607 9.727673 6.806542 6.547677 9.281632 10.692878 6.598889 5.580721 7.913064 6.181626 8.317785 7.576904 3.272836 1.097655 7.344350 8.780666 8.034390 9.294510 6.469477 8.052882 10.401726 7.749846 6.067449 7.483145 5.721610 8.684767 10.223458 8.808859 10.259932 11.192223 11.533020 8.762472 8.188954 0.000000 3.969354 4.589138 6.275544 9.793224 9.590614 2.135997 2.719303 5.366939 9.046692 8.226781 8.994437 7.212479 10.248749 6.716933 6.053694 10.062469 11.185336 6.022952 5.076956 7.250531 5.657296 7.633293 6.954510 2.676499 1.102383 7.850526 9.042265 8.407410 9.433953 6.458883 7.854229 10.873768 7.676653 6.204578 6.846751 5.146144 9.537098 11.084659 9.627097 10.789798 11.522193 12.123436 8.073781 7.572533 1.817854 0.000000 3.975550 3.489835 5.269621 9.813375 9.255011 2.126018 2.836044 4.490965 8.895185 8.690935 9.642086 7.830562 10.770184 7.084843 6.580365 10.399012 11.861782 6.228620 4.996271 7.374774 5.215370 7.494953 6.552650 2.705725 1.101901 8.148538 9.397113 9.158819 10.209177 7.238588 8.603762 11.312629 7.907925 6.372622 7.515080 5.882371 9.942027 11.362399 9.804039 11.548193 12.299111 12.722874 8.336627 6.991386 1.815971 1.806074 0.000000 C16H22N2O7 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 0 332.1803999999998 AuxInfo=1/0/N:16,17,25,12,10,14,11,15,20,23,13,18,22,21,19,24,9,8,7,4,5,2,3,6,1/E:(1,2)(20,21)(22,23)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:47OO1O1O1O1OO1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4s5;;s10;s10;s11;s12;s14;s13;s13;s15;s1s18;s18;s8s19;s9s20;s21s22;s1s6s7;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2336257 0.0956106 0.0731592 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= 18915 NPrTT= 96732 LenC2= 14508 LenP2D= 43793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.08D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1256.41695440116 -1256.43964464687 -0.022690245710 -1254.54987700286 1.889767644010 -1254.68562077530 -0.135743772444 -1254.25154579930 0.434074976004 -1257.07818813211 -2.826642332809 -1253.24493593419 3.833252197916 -1256.59396278525 -3.349026851063 -1257.18452819444 -0.590565409187 -1257.19253172007 -0.008003525632 -1257.24871739931 -0.056185679241 -1257.25244145277 -0.003724053454 -1257.25321196454 -0.000770511769 -1257.25334781002 -0.000135845478 -1257.25335753344 -0.000009723421 -1257.25336483510 -0.000007301665 -1257.25357215908 -0.000207323982 -1257.25357187971 0.000000279374 -1257.25356769599 0.000004183723 -1257.25357210438 -0.000004408389 -1257.25357692057 -0.000004816193 -1257.25357719470 -0.000000274133 -1257.25357720474 -0.000000010038 -1257.25357720818 -0.000000003443 -1257.25357720867 -0.000000000493 -1257.25357720870 -0.000000000024 -1257.25357720881 -0.000000000111 -1257.25357721 27 1.251566648818e+03 -7.281168809024e+03 2.600733078742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.35D+02 8.12D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.38D+03 6.84D+00. 141 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 2.61D+00 1.11D-01. 140 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D-03 2.87D-03. 85 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 2.95D-07 4.08D-05. 21 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 3.04D-11 6.04D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 7.50D-15 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 672 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.348 -19.575 270.206 25.960 12.968 153.227 513.226 -48.975 530.067 82.128 52.348 283.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5934.300S Thu Sep 7 22:57:11 2017 -18.85627 -18.84449 -18.82241 -18.82231 -18.81800 -18.81790 -18.79700 -14.23579 -14.22937 -10.10657 -10.03504 -10.01193 -10.00187 -9.97559 -9.97167 -9.97016 -9.96504 -9.92713 -9.91055 -9.90176 -9.90130 -9.89469 -9.89074 -9.88090 -9.88059 -1.13427 -1.12816 -1.08259 -1.01124 -0.97827 -0.97670 -0.97315 -0.85662 -0.78672 -0.77867 -0.74092 -0.72200 -0.70902 -0.68543 -0.67580 -0.66447 -0.62935 -0.61155 -0.59693 -0.58010 -0.55346 -0.54196 -0.52793 -0.52229 -0.51273 -0.50303 -0.49726 -0.49476 -0.48954 -0.48557 -0.46813 -0.45729 -0.45600 -0.44691 -0.43779 -0.43302 -0.42116 -0.41517 -0.41279 -0.40410 -0.40036 -0.39280 -0.38803 -0.37946 -0.37544 -0.36663 -0.35289 -0.34200 -0.33833 -0.33506 -0.33172 -0.32062 -0.31547 -0.30638 -0.30265 -0.29381 -0.29012 -0.28825 -0.28460 -0.28282 -0.28069 -0.27679 -0.27627 -0.27549 -0.27278 -0.27069 -0.26054 -0.25754 -0.25551 -0.16078 -0.15564 -0.08212 -0.06965 -0.05238 -0.00846 0.01900 0.04608 0.05030 0.06446 0.07339 0.07804 0.08248 0.08660 0.09950 0.10294 0.11102 0.11287 0.11742 0.12276 0.12710 0.13069 0.13339 0.13633 0.13880 0.14314 0.14775 0.15128 0.15231 0.15469 0.15588 0.16263 0.16711 0.17405 0.17475 0.18240 0.18916 0.19102 0.19476 0.19626 0.20213 0.20530 0.20905 0.21372 0.21691 0.21958 0.22631 0.22894 0.23897 0.24427 0.24654 0.25713 0.25985 0.26144 0.26943 0.27930 0.28124 0.29084 0.29451 0.29557 0.30104 0.30590 0.31011 0.31794 0.32496 0.33133 0.33467 0.33721 0.33947 0.34922 0.34988 0.35011 0.35900 0.36020 0.37749 0.38282 0.38460 0.38965 0.40504 0.41195 0.42445 0.42755 0.43359 0.44198 0.45290 0.46498 0.47588 0.48160 0.49298 0.49419 0.50290 0.50991 0.51606 0.51752 0.52669 0.54071 0.54197 0.54857 0.55579 0.56056 0.56365 0.57945 0.58494 0.59647 0.61324 0.61624 0.63725 0.65663 0.67095 0.67271 0.68473 0.69622 0.70244 0.70754 0.72423 0.74023 0.76104 0.77159 0.78972 0.80446 0.81584 0.82697 0.83421 0.83907 0.85250 0.87059 0.88191 0.89683 0.91394 0.92542 0.94219 0.94714 0.95964 0.96967 0.98317 0.98727 1.00138 1.01647 1.01700 1.02611 1.03669 1.04696 1.04897 1.05232 1.06398 1.07138 1.08202 1.09027 1.09629 1.10126 1.12809 1.13034 1.14109 1.15260 1.17156 1.19017 1.20694 1.25270 1.26367 1.27585 1.30092 1.30781 1.33872 1.35246 1.36788 1.40282 1.42665 1.51884 1.53998 1.54878 1.64246 1.68384 1.72687 1.74750 1.81056 22.26308 22.34020 22.48398 22.48861 22.51254 22.55109 22.56041 22.60762 22.62873 22.63537 22.64819 22.66305 22.66518 22.67688 22.68645 22.73823 31.31223 31.34089 41.43060 41.43120 41.47822 41.49410 41.50859 41.53980 41.56408 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 47 O O O 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 -0.244269 -0.188585 -0.175898 -0.194544 -0.186416 -0.221947 -0.221621 0.023119 0.013478 -0.397830 -0.375891 -0.365774 -0.023804 -0.394108 -0.543145 -0.715096 -0.714382 0.490015 0.038991 -0.594833 0.363044 0.460242 -0.558714 0.294223 -0.497806 0.210503 0.191329 0.190690 0.189060 0.200734 0.192099 0.193174 0.208348 0.235755 0.221293 0.230285 0.203615 0.212136 0.222239 0.205857 0.212330 0.213497 0.305515 0.338895 0.245317 0.248508 0.260370 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 O O O O N N C C C C C C C C C C C C C C C C -0.244269 -0.188585 -0.175898 -0.194544 -0.186416 -0.221947 -0.221621 0.023119 0.013478 0.004002 0.003859 0.027060 0.169370 0.049995 -0.091567 -0.077106 -0.082698 0.490015 0.038991 -0.289317 0.363044 0.460242 -0.219819 0.294223 0.256391 0.00000 -2.21087836e+00 1.21096302e+00 -7.90669015e-01 2.67347773e+02 -1.95754611e+01 2.70206431e+02 2.59600418e+01 1.29680327e+01 1.53227013e+02 -2.7528 -0.0010 -0.0009 -0.0001 2.3420 4.5542 14.8444 25.9589 33.4704 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5464 25.9250 33.4324 37.1522 40.9621 48.6341 53.9286 55.5869 77.4719 84.1196 91.9011 107.7174 122.3650 138.1347 144.0991 151.1042 158.8996 165.7602 185.3439 210.5268 219.4453 226.9599 240.3229 243.6371 280.1050 308.6096 329.6548 331.8322 344.6574 357.8343 376.8489 401.2417 431.8446 459.8300 468.4264 489.7163 504.1648 545.3711 580.8325 609.6732 647.9842 662.6643 674.9032 688.4645 717.3800 728.6237 735.6334 750.3838 760.9073 779.0604 808.3534 826.5516 845.6325 887.2348 913.0443 916.9639 934.7963 943.3188 951.9482 955.7379 961.6088 990.2770 1002.5078 1020.6338 1039.9092 1055.5703 1070.3741 1078.1917 1107.6641 1120.1565 1129.2050 1137.6654 1156.7156 1178.2350 1178.3530 1187.8659 1197.8513 1207.1257 1222.6811 1226.3983 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