Gaussian 09 GINC-KIMIK2024 CBGUSER 000078679 EM64L-G09RevD.01 12-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 208.12929999999994 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,14,15,16,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:11.3,14.1/rA:40OOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s2s7;s8;s9;s1s4;s2s5;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6441.inp" -scrdir="/scratch/" chk=000078679.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 000078679 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 16 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 10 14 11 15 16 14 16 39 15 16 40 8 10 17 18 9 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.421 1.4225 1.4211 1.4225 1.2303 1.4475 1.3924 1.0151 1.4473 1.3925 1.0152 1.5261 1.5221 1.0972 1.0973 1.526 1.5221 1.0974 1.0973 1.5203 1.0962 1.0962 1.5202 1.0963 1.0962 1.0964 1.0963 1.0963 1.0963 1.0947 1.0947 1.0946 1.0947 1.0947 1.0945 1.0947 1.095 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 14 14 16 15 15 16 8 8 8 10 10 17 9 9 9 11 11 19 6 6 6 12 12 21 7 7 7 13 13 23 1 1 1 6 6 25 2 2 2 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 4 4 35 2 2 2 5 5 37 3 3 4 1 2 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 14 15 16 39 39 16 40 40 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 35 36 35 36 36 5 37 38 37 38 38 4 5 5 111.5245 111.5096 122.8584 118.2998 118.8137 122.8328 118.3176 118.8218 111.673 110.2832 110.234 109.4226 109.2226 105.8313 111.6763 110.234 110.2808 109.2237 109.4246 105.8268 111.4948 109.8885 109.8527 109.0378 109.2387 107.2261 111.5082 109.89 109.8529 109.0392 109.2346 107.2124 108.8472 109.4636 109.5582 110.0903 110.0511 108.8177 108.8464 109.4713 109.5558 110.1018 110.032 108.8209 111.0175 110.993 110.2681 108.3059 108.0735 108.0759 111.009 110.9911 110.2625 108.3109 108.0723 108.0889 108.6014 110.3873 110.2954 107.5061 109.7131 110.2763 108.641 110.3927 110.2826 109.6092 107.5977 110.2559 124.3564 124.3409 111.3025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 39 39 39 14 14 39 39 16 16 16 40 40 40 15 15 40 40 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 14 14 14 11 11 11 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 6 25 26 4 35 36 7 27 28 5 37 38 1 35 36 1 35 36 3 5 3 5 2 37 38 2 37 38 3 4 3 4 12 21 22 12 21 22 12 21 22 1 25 26 1 25 26 1 25 26 13 23 24 13 23 24 13 23 24 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -179.9998 59.6293 -59.6198 177.9114 60.2866 -61.8283 -179.9977 59.6133 -59.6429 179.7713 59.5547 -62.5295 90.417 -150.1389 -30.204 -87.6327 31.8113 151.7463 -0.1127 -179.9989 177.9275 -1.9587 -90.3791 30.3224 150.2279 87.678 -151.6205 -31.715 0.116 -179.9978 -177.9318 1.9545 178.2327 57.2168 -60.5223 -59.8729 179.1112 61.3721 56.6271 -64.3889 177.8721 -179.3517 -59.3684 60.5729 58.2593 178.2426 -61.8161 -57.1633 62.82 -177.2387 178.2342 57.2066 -60.5169 56.6249 -64.4027 177.8738 -59.8682 179.1042 61.3808 -179.3485 -59.3493 60.5911 -57.1571 62.842 -177.2175 58.2619 178.261 -61.7985 -60.3427 60.1767 179.9106 61.1684 -178.3122 -58.5783 178.0555 -61.4251 58.3088 -60.3487 60.17 179.9153 61.174 -178.3073 -58.562 178.0432 -61.4381 58.3072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8132 LenP2D= 24942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.36D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00402 0.00425 0.00443 0.00473 0.00496 0.00498 0.00540 0.01066 0.01316 0.01392 0.01413 0.01414 0.01493 0.01790 0.01872 0.03618 0.03619 0.03620 0.03621 0.04881 0.04898 0.04902 0.04913 0.05352 0.05381 0.05556 0.05557 0.05602 0.05619 0.05626 0.05803 0.05859 0.06769 0.06922 0.06965 0.07736 0.08346 0.08356 0.08367 0.08377 0.11047 0.11184 0.11253 0.11335 0.12196 0.12199 0.12209 0.12209 0.13586 0.13599 0.13638 0.13848 0.15554 0.15589 0.16000 0.16000 0.16000 0.16000 0.16031 0.16074 0.20624 0.21896 0.21909 0.21915 0.21929 0.21966 0.22089 0.22141 0.22447 0.22886 0.23879 0.24976 0.25009 0.26078 0.29691 0.29797 0.30022 0.30167 0.30341 0.30441 0.32096 0.33974 0.33982 0.33993 0.34019 0.34089 0.34092 0.34096 0.34097 0.34105 0.34110 0.34136 0.34169 0.34238 0.34270 0.34273 0.34274 0.34276 0.34288 0.34296 0.34382 0.34483 0.36702 0.38594 0.39700 0.42085 0.42304 0.42620 0.45123 0.45290 0.46893 0.48737 0.88854 RFO step: Lambda=-6.83401765D-09. 1 2 0.00059221 0.00000014 0.00000009 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 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 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 2.78125 2.79055 2.78126 2.79056 2.39036 2.72058 2.65288 1.92957 2.72058 2.65288 1.92957 2.92216 2.89431 2.09259 2.09167 2.92217 2.89430 2.09259 2.09167 2.91788 2.09600 2.09648 2.91788 2.09648 2.09600 2.10421 2.10742 2.10741 2.10421 2.09030 2.09051 2.08894 2.09051 2.09030 2.08894 2.10103 2.09231 2.09232 2.10102 1.95401 1.95409 2.11080 2.04638 2.09276 2.11078 2.04640 2.09275 1.96330 1.91917 1.91955 1.89957 1.89518 1.86421 1.96336 1.91916 1.91954 1.89953 1.89517 1.86421 1.96239 1.91025 1.91147 1.90983 1.91012 1.85678 1.96238 1.91147 1.91026 1.91013 1.90983 1.85678 1.87958 1.91673 1.92253 1.93110 1.93043 1.88379 1.87952 1.92256 1.91673 1.93044 1.93112 1.88380 1.93611 1.93662 1.94511 1.87829 1.88240 1.88268 1.93662 1.93611 1.94511 1.87829 1.88269 1.88240 1.89577 1.89971 1.93493 1.93143 1.87867 1.92333 1.89578 1.93490 1.89971 1.87870 1.93139 1.92334 2.14717 2.14714 1.98759 3.13723 1.03318 -1.03932 -3.08486 1.09417 -1.02408 -3.13709 1.03948 -1.03305 3.08446 1.02364 -1.09460 1.76603 -2.43273 -0.33007 -1.10112 0.98330 3.08596 0.17446 -3.02009 3.03440 -0.16015 -1.76551 0.33059 2.43326 1.10157 -3.08551 -0.98285 -0.17467 3.01988 -3.03454 0.16001 3.13895 1.01261 -1.01667 -1.02408 3.13277 1.10349 1.02412 -1.10221 -3.13149 -3.13578 -1.04080 1.04573 1.01612 3.11110 -1.08555 -1.00708 1.08790 -3.10875 -3.13878 1.01684 -1.01245 1.02426 -1.10331 -3.13260 -1.02393 3.13169 1.10240 3.13596 -1.04557 1.04100 -1.01593 1.08573 -3.11089 1.00723 3.10889 -1.08772 -1.04424 1.04270 3.14118 1.08233 -3.11391 -1.01544 3.11061 -1.08563 1.01284 -1.04264 1.04430 -3.14112 1.08569 -3.11056 -1.01279 3.11397 -1.08227 1.01549 0.00000 0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00008 0.00006 0.00006 0.00005 -0.00004 -0.00007 -0.00006 0.00004 0.00007 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00016 -0.00019 -0.00015 0.00005 0.00008 0.00003 0.00029 0.00030 0.00032 0.00006 0.00000 0.00014 -0.00018 -0.00024 -0.00011 -0.00015 -0.00008 0.00010 0.00017 -0.00016 -0.00024 -0.00011 0.00010 0.00002 0.00015 0.00019 0.00012 -0.00008 -0.00015 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00013 -0.00012 -0.00014 -0.00018 -0.00019 -0.00016 -0.00019 -0.00020 -0.00017 -0.00016 -0.00017 -0.00015 0.00004 0.00006 0.00004 0.00004 0.00005 0.00003 0.00006 0.00008 0.00006 0.00016 0.00013 0.00016 0.00016 0.00014 0.00017 0.00014 0.00012 0.00015 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 2.78126 2.79065 2.78126 2.79066 2.39030 2.72059 2.65289 1.92957 2.72058 2.65290 1.92956 2.92216 2.89432 2.09259 2.09167 2.92217 2.89431 2.09259 2.09167 2.91788 2.09599 2.09647 2.91788 2.09647 2.09599 2.10420 2.10740 2.10740 2.10420 2.09029 2.09051 2.08895 2.09050 2.09029 2.08894 2.10101 2.09230 2.09230 2.10100 1.95401 1.95407 2.11083 2.04639 2.09278 2.11082 2.04641 2.09276 1.96333 1.91917 1.91954 1.89955 1.89519 1.86420 1.96339 1.91915 1.91954 1.89952 1.89518 1.86419 1.96237 1.91025 1.91147 1.90983 1.91012 1.85679 1.96236 1.91147 1.91027 1.91012 1.90983 1.85679 1.87955 1.91674 1.92254 1.93110 1.93042 1.88382 1.87948 1.92256 1.91675 1.93044 1.93112 1.88383 1.93611 1.93662 1.94512 1.87830 1.88239 1.88268 1.93662 1.93611 1.94511 1.87830 1.88268 1.88240 1.89576 1.89963 1.93484 1.93149 1.87873 1.92338 1.89575 1.93483 1.89965 1.87875 1.93146 1.92339 2.14717 2.14717 1.98757 3.13723 1.03320 -1.03934 -3.08502 1.09398 -1.02423 -3.13704 1.03956 -1.03302 3.08474 1.02394 -1.09429 1.76610 -2.43272 -0.32994 -1.10131 0.98306 3.08585 0.17430 -3.02017 3.03450 -0.15998 -1.76567 0.33036 2.43315 1.10167 -3.08549 -0.98270 -0.17448 3.02000 -3.03461 0.15986 3.13884 1.01251 -1.01679 -1.02419 3.13267 1.10337 1.02399 -1.10234 -3.13164 -3.13596 -1.04099 1.04557 1.01593 3.11090 -1.08573 -1.00724 1.08773 -3.10890 -3.13874 1.01690 -1.01241 1.02430 -1.10325 -3.13256 -1.02386 3.13177 1.10246 3.13611 -1.04543 1.04117 -1.01577 1.08587 -3.11072 1.00737 3.10901 -1.08758 -1.04429 1.04266 3.14113 1.08228 -3.11396 -1.01549 3.11057 -1.08566 1.01281 -1.04265 1.04430 -3.14112 1.08567 -3.11057 -1.01280 3.11397 -1.08227 1.01549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.002378 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.723584e-09 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 10 14 11 15 16 14 16 39 15 16 40 8 10 17 18 9 11 19 20 12 21 22 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4718 1.4767 1.4718 1.4767 1.2649 1.4397 1.4038 1.0211 1.4397 1.4038 1.0211 1.5463 1.5316 1.1073 1.1069 1.5463 1.5316 1.1073 1.1069 1.5441 1.1092 1.1094 1.5441 1.1094 1.1092 1.1135 1.1152 1.1152 1.1135 1.1061 1.1062 1.1054 1.1062 1.1061 1.1054 1.1118 1.1072 1.1072 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 14 14 16 15 15 16 8 8 8 10 10 17 9 9 9 11 11 19 6 6 6 12 12 21 7 7 7 13 13 23 1 1 1 6 6 25 2 2 2 7 7 27 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 4 4 35 2 2 2 5 5 37 3 3 4 1 2 4 4 4 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 14 15 16 39 39 16 40 40 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 35 36 35 36 36 5 37 38 37 38 38 4 5 5 111.9567 111.9611 120.9399 117.2489 119.9065 120.9386 117.2501 119.9056 112.4887 109.9601 109.9821 108.8373 108.586 106.8116 112.4925 109.9596 109.9816 108.8353 108.5853 106.8113 112.4368 109.449 109.5193 109.4254 109.4418 106.3855 112.436 109.5194 109.4497 109.4422 109.4251 106.3856 107.6921 109.8203 110.1531 110.6441 110.6057 107.9332 107.6884 110.1544 109.8205 110.6061 110.6453 107.9337 110.931 110.9602 111.4468 107.618 107.8535 107.8698 110.96 110.9307 111.4468 107.6181 107.8701 107.8537 108.6193 108.8451 110.8631 110.6626 107.6398 110.1984 108.6205 110.8615 108.8453 107.6418 110.6603 110.199 123.0235 123.0223 113.8807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 39 39 39 14 14 39 39 16 16 16 40 40 40 15 15 40 40 10 10 10 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 14 14 14 11 11 11 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 6 25 26 4 35 36 7 27 28 5 37 38 1 35 36 1 35 36 3 5 3 5 2 37 38 2 37 38 3 4 3 4 12 21 22 12 21 22 12 21 22 1 25 26 1 25 26 1 25 26 13 23 24 13 23 24 13 23 24 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 179.75 59.1968 -59.5484 -176.7494 62.6911 -58.6753 -179.7418 59.5576 -59.1892 176.7263 58.65 -62.7162 101.1863 -139.385 -18.9118 -63.0897 56.3391 176.8122 9.9957 -173.0385 173.8584 -9.1758 -101.1562 18.9417 139.4155 63.1152 -176.7869 -56.3131 -10.0078 173.0264 -173.8661 9.168 179.8485 58.0184 -58.2509 -58.6755 179.4944 63.225 58.678 -63.1521 -179.4214 -179.6671 -59.6336 59.9161 58.2192 178.2527 -62.1976 -57.7016 62.3319 -178.1184 -179.8386 58.2608 -58.0091 58.6858 -63.2147 -179.4846 -58.6667 179.4328 63.1629 179.6772 -59.9065 59.645 -58.2087 62.2076 -178.2409 57.7101 178.1264 -62.322 -59.8307 59.7424 179.9761 62.0128 -178.4142 -58.1804 178.2247 -62.2022 58.0315 -59.739 59.8338 -179.9729 62.2054 -178.2218 -58.0286 178.4174 -62.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 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6.838733 2.706904 10.091123 6.549318 4.938899 1.107206 2.528763 8.053792 7.303596 4.620528 4.257028 8.973738 9.594310 5.380484 5.071741 6.681397 7.500588 3.065398 2.482336 9.813910 10.386032 11.040908 6.925208 6.687270 7.347579 5.785149 4.697982 0.000000 6.474391 2.115993 3.747135 4.420784 2.106718 8.685086 4.097996 10.125910 5.174318 7.825068 2.710671 11.107896 6.547677 5.734914 1.111810 3.309994 8.797730 8.325101 4.237255 4.603685 10.196749 10.586549 5.085920 5.394507 7.881081 8.381206 2.494102 3.088958 10.878524 11.245076 12.117843 6.678979 6.918447 7.352776 6.418978 5.785219 1.819921 0.000000 2.700091 4.520147 3.247600 1.021086 2.518848 5.018733 6.765110 6.463105 8.268138 4.090552 5.970418 7.540729 9.225886 2.112199 3.946109 2.107791 4.881628 5.119079 6.685260 6.564094 6.826930 6.651560 8.631622 8.537323 4.616693 4.343159 6.429587 6.305825 7.656695 7.498592 8.533554 9.216789 9.129796 10.265572 2.479334 2.979895 4.411959 4.539781 0.000000 4.520323 2.700321 3.247590 2.518822 1.021085 6.765544 5.019001 8.268498 6.463429 5.970593 4.090848 9.226504 7.540984 3.946117 2.112212 2.107782 6.685725 6.564765 4.881859 5.119265 8.537653 8.631746 6.651981 6.827235 6.306168 6.429426 4.343624 4.616823 9.130609 9.217464 10.266125 7.498823 7.656877 8.533839 4.539754 4.411874 2.979916 2.479169 2.253132 0.000000 0.5774823 0.1318417 0.1109384 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= 186 186 186 186 186 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 8118 LenP2D= 24814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.69D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 184 184 185 185 185 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -767.302420035693 -767.276083291760 0.026336743932 -767.598236351162 -0.322153059402 -767.594329979242 0.003906371920 -767.708859399311 -0.114529420069 -767.733944283505 -0.025084884194 -767.734532377791 -0.000588094287 -767.734595680978 -0.000063303186 -767.734613030078 -0.000017349101 -767.734611909878 0.000001120200 -767.734613592810 -0.000001682931 -767.734613669068 -0.000000076259 -767.734613687490 -0.000000018422 -767.734613689469 -0.000000001979 -767.734613689505 -0.000000000035 -767.734613689513 -0.000000000008 -767.734613690 16 7.650234249970e+02 -3.960360854235e+03 1.344022977999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53327888e-02 1.21725597e+00 -9.62459637e-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 8 8 8 7 7 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 -0.013985359 -0.016903476 -0.014987123 0.013930551 -0.016883837 -0.014949598 -0.000154749 -0.011604569 0.042966573 0.011718331 0.008515199 0.002979420 -0.011772943 0.008606568 0.002531553 -0.002535220 0.003629687 0.000914156 0.002362125 0.003818572 0.000221415 -0.001876769 -0.001166724 -0.001033909 0.001684204 -0.001031073 -0.001226211 0.010785255 -0.012052953 0.001582434 -0.010550108 -0.012262375 0.001947011 0.005058668 -0.003253282 0.000715088 -0.004769919 -0.003432546 0.001093010 -0.024316859 0.008985593 -0.006048396 0.024232740 0.008986755 -0.005980071 0.000048720 0.006276307 -0.032185392 0.000102591 0.000477799 -0.006823230 -0.004272596 -0.002978694 0.003925266 -0.000290866 0.000535254 -0.006755781 0.004380728 -0.002929034 0.003762092 0.000715711 0.002651276 0.007696386 0.005306558 0.006033136 -0.002382519 -0.005081116 0.006386531 -0.001954853 -0.000678828 0.002076813 0.007811701 0.003996385 0.001752208 0.011905052 0.010658960 0.007933696 -0.003128745 -0.010998059 0.007660522 -0.002775610 -0.003390238 0.001876704 0.012039878 -0.004289840 -0.005111777 0.002423286 -0.000460306 -0.002262875 -0.006934074 0.006672972 -0.003960802 0.001411544 0.000277276 -0.001704471 -0.007008101 0.004192349 -0.005438105 0.001932263 -0.006732160 -0.003979014 0.001436562 0.009278084 0.008702036 -0.002666919 -0.001886963 0.002599144 0.009319179 0.001716535 0.002422889 0.009396651 -0.009121131 0.008913817 -0.002735292 0.002758221 -0.000955185 -0.004222658 -0.002712933 -0.000929715 -0.004212039 0.042966573 0.008675452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.751159006346 -767.751179223823 -0.000020217477 -767.751178420352 0.000000803471 -767.751179476032 -0.000001055680 -767.751179483955 -0.000000007924 -767.751179494555 -0.000000010599 -767.751179494826 -0.000000000271 -767.751179494832 -0.000000000007 -767.751179495 8 7.639515256290e+02 -3.929402846837e+03 1.329205852118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753645 -18.753635 -18.725087 -14.023667 -14.023665 -10.025199 -9.972218 -9.972211 -9.935591 -9.935585 -9.891401 -9.891396 -9.885786 -9.885779 -9.879547 -9.879543 -0.959059 -0.928891 -0.923798 -0.848914 -0.825741 -0.715374 -0.713214 -0.666729 -0.648801 -0.625816 -0.589220 -0.552645 -0.550743 -0.542589 -0.521351 -0.515637 -0.515409 -0.457830 -0.437288 -0.432433 -0.426326 -0.424575 -0.417086 -0.397206 -0.388667 -0.374842 -0.369894 -0.368848 -0.360029 -0.357711 -0.342253 -0.341860 -0.338611 -0.308994 -0.308943 -0.297784 -0.296880 -0.289181 -0.288598 -0.277137 -0.277129 -0.267101 -0.265100 -0.222528 -0.220062 -0.211962 -0.199476 -0.197143 0.000819 0.039065 0.067164 0.069364 0.088537 0.088970 0.091588 0.094012 0.097883 0.110439 0.114549 0.118901 0.134993 0.135032 0.147211 0.148348 0.155548 0.156673 0.156917 0.160736 0.163509 0.168141 0.177980 0.180134 0.182988 0.187582 0.188262 0.192220 0.196089 0.200826 0.206441 0.208084 0.218621 0.231143 0.243995 0.244382 0.250393 0.251588 0.253087 0.260623 0.273059 0.279104 0.280392 0.282167 0.286427 0.294140 0.300979 0.305053 0.310803 0.312600 0.319239 0.327073 0.338923 0.349888 0.350467 0.364391 0.369150 0.371385 0.371855 0.392367 0.400225 0.415840 0.419854 0.432510 0.434355 0.477070 0.477451 0.478920 0.488288 0.504946 0.507633 0.521190 0.538804 0.562237 0.583849 0.639809 0.640244 0.683076 0.697157 0.743947 0.772600 0.778014 0.807612 0.813732 0.846889 0.849246 0.866655 0.877860 0.905585 0.910162 0.916489 0.920280 0.941320 0.941452 0.959766 0.968432 0.986710 0.992974 0.993285 0.997509 1.000036 1.012008 1.022567 1.071567 1.074325 1.075284 1.084857 1.085297 1.102037 1.102666 1.127243 1.135392 1.142263 1.159306 1.161705 1.183987 1.185909 1.225074 1.228140 1.236643 1.259748 1.344512 1.366495 1.418601 1.420161 1.667174 1.765146 1.769958 22.375823 22.473411 22.483612 22.518924 22.528403 22.584177 22.585549 22.641120 22.641841 22.666110 22.666649 31.464282 31.479244 41.546887 41.547681 41.549689 29.117720 29.117720 29.118050 22.045811 22.046038 15.960620 15.959840 15.960540 15.959537 15.959539 15.959238 15.959239 15.957408 15.957410 15.957802 15.957803 2.291617 2.397001 2.507035 2.273920 2.067211 1.391917 1.395826 1.580670 1.527531 1.627482 1.719846 1.559512 1.521904 1.644014 1.408921 1.242600 1.240409 1.454603 1.510460 1.453912 0.985742 1.000933 1.581833 1.158757 1.094679 1.149677 1.223580 1.213111 1.605072 1.116481 1.411612 1.187223 1.842827 1.100797 1.109778 1.511492 1.498593 1.235889 1.237260 1.047310 1.047773 2.029050 2.032600 2.007921 2.126457 2.203886 2.174176 2.230549 2.302030 1.292045 1.672537 1.649394 1.257016 1.248695 1.158314 1.204573 1.294501 1.563541 1.505559 1.647649 1.116189 1.075976 1.403798 1.542470 1.322441 1.058912 1.311633 1.421279 1.332132 1.252498 0.999987 1.017640 1.267733 1.389226 1.369220 1.249608 1.287265 1.489974 1.089010 1.143484 1.475693 1.500055 1.640990 1.705077 1.633525 1.683680 1.638374 1.410958 1.121633 1.830054 1.475143 1.726328 1.215895 1.538736 1.985113 1.390637 1.183420 1.181392 1.227950 1.842331 1.570105 1.749113 1.730933 1.565249 2.109022 1.927002 1.609548 2.556830 1.611293 2.086995 1.350004 2.315599 1.630910 2.276015 2.548072 2.595088 2.488684 2.826935 2.328005 2.310171 2.372719 2.106777 2.133763 2.546161 1.929595 2.118053 2.211329 2.622407 2.663825 2.487933 2.523884 3.036566 2.851916 2.842431 2.925940 2.807776 2.848560 2.807581 2.830529 2.915285 3.022454 3.063920 2.918490 2.724967 2.974200 2.937472 3.007252 2.786622 2.567474 2.767618 2.903406 2.612621 2.590542 2.543476 2.573272 2.575629 2.662307 2.651307 2.741935 2.693552 2.725801 2.578873 2.572054 2.583006 2.559980 2.881830 2.686521 2.982452 2.590090 3.377653 3.579685 3.012523 3.073122 5.092161 5.128428 5.125125 57.394461 57.399073 57.403097 57.404723 57.399328 57.405245 57.405437 57.390330 57.390176 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13244 0.85931 0.94839 0.91375 1.08344 1.05757 1.25846 0.29826 0.27651 0.44364 1.13244 0.85931 0.94838 0.91375 1.08344 1.05769 1.25835 0.29818 0.27666 0.44358 1.13251 0.85923 0.97160 0.85277 1.29134 1.07993 1.01554 0.46183 0.40688 0.22734 1.15911 0.83126 0.82225 0.68381 0.94616 1.21347 0.96922 0.10973 0.50732 0.15772 1.15911 0.83126 0.82225 0.68381 0.94613 1.21348 0.96923 0.10970 0.50734 0.15773 1.17429 0.81423 0.72690 0.60824 0.88706 0.86613 0.91083 0.11866 0.08476 0.17755 1.17429 0.81423 0.72690 0.60824 0.88705 0.86614 0.91083 0.11863 0.08479 0.17754 1.17430 0.81433 0.72421 0.60544 0.87537 0.87100 0.90407 0.12150 0.09010 0.16682 1.17430 0.81433 0.72421 0.60545 0.87536 0.87101 0.90406 0.12149 0.09013 0.16682 1.17443 0.81419 0.74459 0.61040 0.76311 0.91046 0.90362 0.06370 0.09647 0.16681 1.17443 0.81419 0.74459 0.61039 0.76317 0.91051 0.90350 0.06370 0.09653 0.16676 1.17426 0.81438 0.72545 0.68325 0.91593 0.87129 0.91219 0.22415 0.14523 0.21935 1.17426 0.81438 0.72545 0.68324 0.91592 0.87128 0.91221 0.22414 0.14522 0.21937 1.17442 0.81426 0.74951 0.61184 0.82936 0.77442 0.96570 0.07366 0.06781 0.17962 1.17442 0.81426 0.74952 0.61183 0.82928 0.77451 0.96569 0.07365 0.06787 0.17962 1.17452 0.81446 0.79648 0.10933 0.85109 0.76765 0.86357 0.09372 0.14933 0.05509 0.51194 0.28529 0.51141 0.27591 0.51193 0.28528 0.51141 0.27591 0.51369 0.29209 0.51390 0.29596 0.51390 0.29596 0.51369 0.29210 0.51434 0.29464 0.51469 0.30816 0.51469 0.30816 0.51434 0.29463 0.51062 0.27622 0.51079 0.27890 0.51130 0.27342 0.51079 0.27890 0.51062 0.27622 0.51130 0.27342 0.51553 0.28815 0.50809 0.24687 0.50809 0.24688 0.51553 0.28814 0.49660 0.20289 0.49660 0.20289 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 O O O N N 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 -0.271776 -0.271777 -0.298979 -0.400051 -0.400042 -0.368651 -0.368637 -0.347145 -0.347159 -0.247787 -0.247792 -0.685480 -0.685473 -0.240607 -0.240631 0.324772 0.202779 0.212684 0.202781 0.212680 0.194216 0.190136 0.190141 0.194211 0.191021 0.177149 0.177146 0.191029 0.213165 0.210311 0.215286 0.210311 0.213164 0.215284 0.196313 0.245038 0.245023 0.196322 0.300512 0.300508 0.00000 2.07751697e-04 5.06461687e-01 -8.80997557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 1.2873 -2.2393 2.5829 -78.0929 -96.0783 -99.0665 -0.0086 -0.0091 -8.7834 12.9864 -4.9991 -7.9873 -0.0086 -0.0091 -8.7834 -0.1082 12.3145 -10.7657 -0.0784 20.9208 17.8978 -0.0716 7.3648 -13.9231 -0.0177 -10048.6241 -2355.4924 -285.8668 1.4097 1.4635 1.4220 -34.9105 1.5414 -25.0040 -2088.0240 -1792.8542 -424.0445 -11.8114 0.5146 0.5102 0 -767.7511795 4.194E-9 9.533E-6 9.6550407,-3.7166894,-5.9383513,-0.0064257,-0.0067554,-6.5302184 C01 [X(C11H24N2O3)] 0.0002078 0.5064617 -0.8809976 @ 0.000013385 -0.000021623 -0.000001641 -0.000011706 -0.000022687 -0.000002317 0.000001725 -0.000000360 -0.000040764 -0.000003932 -0.000006058 -0.000008034 0.000000270 -0.000008793 -0.000008220 0.000004926 -0.000001806 0.000001077 -0.000004535 -0.000002573 0.000001005 0.000001028 0.000001491 -0.000000380 -0.000000187 0.000002062 -0.000000472 -0.000005540 0.000009076 0.000002192 0.000006020 0.000011424 0.000001422 -0.000002655 -0.000000701 -0.000005127 0.000003290 -0.000000141 -0.000005563 -0.000006633 0.000038578 0.000012838 0.000003006 0.000037685 0.000011757 -0.000000109 0.000002611 0.000057893 -0.000001722 0.000003037 -0.000001593 0.000000258 -0.000000959 -0.000002275 0.000001588 0.000002206 -0.000001978 0.000000078 -0.000000884 -0.000002126 0.000000126 -0.000002149 -0.000002646 -0.000001212 -0.000002178 -0.000001319 0.000001101 -0.000001800 -0.000001261 -0.000000022 -0.000002284 -0.000002685 -0.000000158 -0.000003593 -0.000001650 0.000000320 -0.000003428 0.000001988 0.000000035 -0.000002944 0.000001579 0.000000065 -0.000003486 -0.000000929 0.000000946 0.000000537 -0.000003974 0.000000543 0.000001752 -0.000002922 0.000000413 -0.000000797 -0.000004225 -0.000000673 0.000001607 -0.000003193 -0.000000837 0.000000288 -0.000004138 -0.000000132 -0.000000466 -0.000004099 0.000002136 -0.000007835 0.000003355 0.000004332 -0.000008110 0.000001787 -0.000002165 -0.000008074 0.000000963 -0.000002585 -0.000006184 0.000004619 0.000000424 0.000004580 0.000005635 -0.000001213 0.000002981 0.000005422 208.12929999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,14,15,16,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:11.3,14.1/rA:40OOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s2s7;s8;s9;s1s4;s2s5;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000078679 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C11H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,14,15,16,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:11.3,14.1/rA:40OOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s2s7;s8;s9;s1s4;s2s5;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19412.inp" -scrdir="/scratch/" chk=000078679-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 000078679 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 16 16 16 14 14 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 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 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 2 2 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 (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| 0.000052 0.000012 0.014256 0.004028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285615e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.4943129043 208 480 208 64 64 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 40 40 40 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 0 208.12929999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,14,15,16,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:11.3,14.1/rA:40OOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s2s7;s8;s9;s1s4;s2s5;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.832509 0.000000 3.684873 3.684493 0.000000 2.368714 4.397094 2.346553 0.000000 4.397343 2.368739 2.346541 2.353132 0.000000 2.425286 7.691672 5.763664 4.790234 6.666641 0.000000 7.691090 2.425232 5.762824 6.666048 4.790184 9.134228 0.000000 3.823705 9.135680 6.989356 6.175832 8.118915 1.546341 10.497263 0.000000 9.135118 3.823709 6.988615 8.118404 6.175874 10.497267 1.546347 11.801916 0.000000 1.471774 7.150257 4.678049 3.691442 5.777648 1.531602 8.889085 2.559059 10.276746 0.000000 7.150096 1.471778 4.677488 5.777342 3.691491 8.889531 1.531601 10.277172 2.559121 8.394141 0.000000 4.993450 9.904241 8.174670 7.355214 9.144301 2.568642 11.007405 1.544077 12.264077 3.935142 10.989668 0.000000 9.903228 4.993385 8.173645 9.143502 7.355135 11.006854 2.568634 12.263508 1.544077 10.988730 3.935174 12.541728 0.000000 1.476693 5.562350 2.845740 1.439668 3.698138 3.768123 7.696396 4.999315 9.120495 2.443769 6.881974 6.313019 10.084034 0.000000 5.562624 1.476701 2.845709 3.698118 1.439669 7.697170 3.768130 9.121223 4.999437 6.882392 2.443842 10.085133 6.313056 4.931090 0.000000 3.315747 3.315497 1.264921 1.403844 1.403846 5.616630 5.616077 6.988834 6.988386 4.581002 4.580684 8.126671 8.125983 2.474194 2.474181 0.000000 2.641098 7.809634 6.221548 4.882326 6.755085 1.107349 9.263532 2.187798 10.680674 2.160383 9.077654 2.809663 11.136892 4.029216 7.867853 5.852921 0.000000 2.632744 7.116750 5.506518 4.843011 6.410513 1.106862 8.347551 2.187716 9.655846 2.156758 8.219849 2.809827 10.093666 4.019127 7.288103 5.435204 1.777742 0.000000 7.808937 2.640910 6.220723 6.754474 4.882229 9.263287 1.107350 10.680435 2.187797 9.077058 2.160356 11.137125 2.809726 7.867073 4.029128 5.852349 9.260173 8.518102 0.000000 7.115932 2.632735 5.505427 6.409659 4.842845 8.347412 1.106863 9.655710 2.187716 8.219178 2.156749 10.094173 2.809721 7.287032 4.019087 5.434432 8.518276 7.494372 1.777738 0.000000 4.130759 9.224713 6.842942 6.381722 8.256915 2.182557 10.549813 1.109154 11.784721 2.790357 10.280783 2.180267 12.289169 5.143342 9.163803 7.042453 3.100823 2.540707 10.845116 9.688242 0.000000 4.136681 9.769701 7.430363 6.412107 8.527684 2.183656 11.288971 1.109408 12.638456 2.793387 10.979082 2.180667 13.159957 5.151509 9.631651 7.369899 2.542304 3.101454 11.437881 10.500800 1.776304 0.000000 9.769368 4.136721 7.429940 8.527448 6.412313 11.289116 2.183662 12.638600 1.109408 10.978886 2.793544 13.160584 2.180671 9.631231 5.151761 7.369712 11.438196 10.501070 2.542235 3.101456 12.641135 13.430159 0.000000 9.224303 4.130823 6.842218 8.256433 6.381765 10.550108 2.182573 11.785020 1.109155 10.280552 2.790373 12.290122 2.180262 9.163114 5.143477 7.042029 10.845636 9.688737 3.100830 2.540789 11.663610 12.641223 1.776307 0.000000 2.125409 7.230644 4.419212 3.994883 5.935624 2.188204 8.921051 2.819645 10.227091 1.113502 8.365454 4.253701 10.990378 2.696442 6.903356 4.626871 3.094110 2.521067 9.241231 8.229304 2.592088 3.151678 10.950504 10.110942 0.000000 2.130902 7.919309 5.289754 4.037678 6.306709 2.188996 9.792542 2.822018 11.210436 1.115196 9.217785 4.256834 11.966807 2.705097 7.516843 5.112590 2.524535 3.092495 9.936325 9.181925 3.151819 2.597173 11.861641 11.236806 1.802290 0.000000 7.919405 2.130922 5.289506 6.306748 4.037936 9.793127 2.188998 11.210994 2.822021 9.218015 1.115195 11.967803 4.256899 7.516774 2.705279 5.112577 9.937024 9.182708 2.524575 3.092492 11.237210 11.861983 2.597286 3.151680 9.215865 9.974341 0.000000 7.230395 2.125413 4.418469 5.935143 3.994792 8.921531 2.188217 10.227549 2.819829 8.365404 1.113499 10.991422 4.253787 6.902744 2.696472 4.626393 9.241845 8.230082 3.094097 2.521007 10.111213 10.950659 3.152044 2.592248 8.189107 9.215543 1.802294 0.000000 5.142471 9.512306 8.041506 7.437984 9.009073 2.832667 10.406940 2.197278 11.592871 4.256025 10.501165 1.106137 11.785755 6.511141 9.825489 8.050861 3.170185 2.622113 10.569267 9.442073 2.544539 3.106705 12.533709 11.598636 4.468586 4.818315 11.520657 10.482366 0.000000 5.146230 10.042538 8.548664 7.463134 9.257706 2.832468 11.157209 2.197732 12.462020 4.257665 11.187329 1.106249 12.693373 6.516983 10.263947 8.339153 2.621450 3.169507 11.177424 10.276130 3.106719 2.546649 13.331028 12.584320 4.816628 4.473455 12.132106 11.296721 1.785514 0.000000 5.942262 10.936893 9.058825 8.309448 10.151996 3.533590 12.021048 2.203249 13.244984 4.755484 11.997608 1.105421 13.508585 7.186730 11.087306 9.082325 3.825971 3.826356 12.184997 11.088680 2.527255 2.526694 14.159564 13.227563 4.945568 4.948810 12.986856 11.950939 1.787524 1.787801 0.000000 10.041352 5.146092 8.547623 9.256858 7.463027 11.156331 2.832426 12.461117 2.197730 11.186173 4.257706 12.692939 1.106249 10.262790 6.516987 8.338430 11.176858 10.275233 2.621480 3.169304 12.583050 13.330131 2.546672 3.106716 11.295480 12.130930 4.473615 4.816713 11.963944 12.748834 13.691002 0.000000 9.511068 5.142394 8.040212 9.008039 7.437780 10.406220 2.832674 11.592125 2.197273 10.499983 4.255995 11.785666 1.106136 9.824106 6.511083 8.049958 10.568945 9.441385 3.170326 2.622013 11.597425 12.532920 3.106703 2.544508 10.480992 11.519445 4.818319 4.468521 10.977708 11.964370 12.722017 1.785513 0.000000 10.935953 5.942229 9.057897 10.151275 8.309427 12.020570 3.533587 13.244487 2.203250 11.996749 4.755539 13.508661 1.105422 11.086281 7.186827 9.081722 12.184821 11.088256 3.826001 3.826290 13.226690 14.158998 2.526680 2.527270 11.949986 12.985932 4.948862 4.945730 12.722196 13.691503 14.452628 1.787805 1.787527 0.000000 2.115988 6.474147 3.746979 2.106751 4.420717 4.097777 8.684436 5.173930 10.125291 2.710376 7.824690 6.547346 11.106961 1.111816 5.734817 3.309899 4.237169 4.603541 8.797134 8.324158 5.394126 5.085383 10.586240 10.196103 3.088639 2.493638 8.381188 7.880437 6.918225 6.678670 7.352374 11.244137 10.877306 12.116965 0.000000 2.138012 5.654118 2.372565 2.065096 3.913988 4.107378 7.731324 5.168443 9.063534 2.707034 6.837992 6.549436 10.089575 1.107205 4.938768 2.528665 4.620734 4.257177 8.052649 7.302068 5.071760 5.380375 9.593568 8.972637 2.482518 3.065498 7.500245 6.680447 6.687496 6.925349 7.347629 10.384454 9.812009 11.039444 1.819919 0.000000 5.654656 2.138000 2.372672 3.914076 2.065122 7.732493 4.107238 9.064656 5.168411 6.838733 2.706904 10.091123 6.549319 4.938898 1.107206 2.528762 8.053792 7.303595 4.620529 4.257029 8.973738 9.594310 5.380485 5.071742 6.681397 7.500587 3.065399 2.482336 9.813910 10.386032 11.040907 6.925209 6.687271 7.347580 5.785148 4.697982 0.000000 6.474391 2.115993 3.747134 4.420784 2.106718 8.685086 4.097996 10.125911 5.174318 7.825068 2.710671 11.107896 6.547677 5.734913 1.111810 3.309994 8.797730 8.325101 4.237256 4.603685 10.196749 10.586549 5.085921 5.394508 7.881081 8.381205 2.494102 3.088958 10.878525 11.245076 12.117842 6.678980 6.918447 7.352777 6.418978 5.785219 1.819920 0.000000 2.700091 4.520146 3.247600 1.021085 2.518848 5.018733 6.765110 6.463106 8.268138 4.090553 5.970417 7.540729 9.225886 2.112199 3.946108 2.107791 4.881628 5.119079 6.685260 6.564093 6.826930 6.651560 8.631622 8.537323 4.616693 4.343159 6.429587 6.305824 7.656696 7.498593 8.533554 9.216789 9.129796 10.265572 2.479334 2.979894 4.411958 4.539781 0.000000 4.520323 2.700321 3.247589 2.518823 1.021086 6.765544 5.019001 8.268499 6.463429 5.970593 4.090848 9.226504 7.540984 3.946117 2.112212 2.107783 6.685725 6.564765 4.881859 5.119265 8.537654 8.631746 6.651982 6.827235 6.306168 6.429425 4.343625 4.616822 9.130609 9.217464 10.266124 7.498823 7.656877 8.533839 4.539754 4.411874 2.979915 2.479169 2.253131 0.000000 C11H24N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,14,15,16,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:11.3,14.1/rA:40OOO1NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s2s7;s8;s9;s1s4;s2s5;s3s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5774823 0.1318417 0.1109384 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= 10440 NPrTT= 51768 LenC2= 8118 LenP2D= 24814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.69D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 184 184 185 185 185 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -767.344629700506 -767.284748910844 0.059880789662 -767.603782437450 -0.319033526606 -767.601154214268 0.002628223182 -767.710714022618 -0.109559808350 -767.750446609615 -0.039732586997 -767.751074077343 -0.000627467729 -767.751167085712 -0.000093008368 -767.751182673127 -0.000015587415 -767.751182190753 0.000000482373 -767.751183138971 -0.000000948218 -767.751183273573 -0.000000134602 -767.751183295707 -0.000000022134 -767.751183297878 -0.000000002171 -767.751183297903 -0.000000000025 -767.751183297895 0.000000000008 -767.751183298 16 7.639515265054e+02 -3.929402898361e+03 1.329205875654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813998. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 1.52D+02 5.61D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 5.68D+01 2.72D+00. 120 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 1.35D-01 4.41D-02. 119 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 5.53D-05 8.87D-04. 53 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 2.87D-09 6.73D-06. 3 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 2.76D-13 5.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 535 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.214 -0.003 141.279 0.001 1.061 124.142 242.866 -0.002 194.810 0.004 5.726 229.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1768.900S 2017-06-12T14:26:54.000+02:00 -18.75365 -18.75364 -18.72509 -14.02367 -14.02366 -10.02520 -9.97222 -9.97221 -9.93559 -9.93559 -9.89140 -9.89140 -9.88579 -9.88578 -9.87955 -9.87954 -0.95906 -0.92889 -0.92380 -0.84891 -0.82574 -0.71537 -0.71321 -0.66673 -0.64880 -0.62582 -0.58922 -0.55265 -0.55074 -0.54259 -0.52135 -0.51564 -0.51541 -0.45783 -0.43729 -0.43243 -0.42633 -0.42457 -0.41709 -0.39721 -0.38867 -0.37484 -0.36989 -0.36885 -0.36003 -0.35771 -0.34225 -0.34186 -0.33861 -0.30899 -0.30894 -0.29778 -0.29688 -0.28918 -0.28860 -0.27714 -0.27713 -0.26710 -0.26510 -0.22253 -0.22006 -0.21196 -0.19948 -0.19714 0.00082 0.03907 0.06716 0.06936 0.08854 0.08897 0.09159 0.09401 0.09788 0.11044 0.11455 0.11890 0.13499 0.13503 0.14721 0.14835 0.15555 0.15667 0.15692 0.16074 0.16351 0.16814 0.17798 0.18013 0.18299 0.18758 0.18826 0.19222 0.19609 0.20083 0.20644 0.20808 0.21862 0.23114 0.24399 0.24438 0.25039 0.25159 0.25309 0.26062 0.27306 0.27911 0.28039 0.28217 0.28643 0.29414 0.30098 0.30505 0.31080 0.31260 0.31924 0.32707 0.33893 0.34989 0.35047 0.36440 0.36915 0.37139 0.37185 0.39237 0.40023 0.41584 0.41985 0.43251 0.43435 0.47707 0.47745 0.47892 0.48829 0.50495 0.50763 0.52119 0.53880 0.56224 0.58385 0.63981 0.64024 0.68308 0.69716 0.74395 0.77260 0.77801 0.80761 0.81373 0.84689 0.84925 0.86665 0.87786 0.90558 0.91016 0.91649 0.92028 0.94132 0.94145 0.95977 0.96844 0.98671 0.99297 0.99328 0.99751 1.00004 1.01201 1.02257 1.07157 1.07433 1.07528 1.08486 1.08530 1.10204 1.10267 1.12724 1.13539 1.14226 1.15931 1.16171 1.18399 1.18591 1.22508 1.22814 1.23665 1.25975 1.34451 1.36649 1.41860 1.42016 1.66718 1.76515 1.76996 22.37582 22.47341 22.48361 22.51892 22.52840 22.58418 22.58555 22.64112 22.64184 22.66611 22.66665 31.46428 31.47924 41.54689 41.54768 41.54969 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 O O O N N 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 -0.271774 -0.271774 -0.298979 -0.400058 -0.400050 -0.368645 -0.368630 -0.347135 -0.347147 -0.247802 -0.247811 -0.685489 -0.685484 -0.240598 -0.240620 0.324782 0.202777 0.212683 0.202779 0.212679 0.194213 0.190133 0.190138 0.194208 0.191025 0.177153 0.177150 0.191034 0.213167 0.210313 0.215289 0.210313 0.213167 0.215287 0.196311 0.245036 0.245020 0.196320 0.300512 0.300508 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 O O O N N C C C C C C C C C C C -0.271774 -0.271774 -0.298979 -0.099547 -0.099542 0.046815 0.046829 0.037211 0.037198 0.120376 0.120373 -0.046720 -0.046717 0.200749 0.200720 0.324782 0.00000 -2.86783692e-04 -5.14045550e-01 -8.76578711e-01 1.89213922e+02 -3.35200500e-03 1.41278712e+02 6.96827436e-04 1.06090317e+00 1.24142225e+02 -0.0007 -0.0006 0.0010 2.9370 6.9002 8.3793 13.8648 21.7507 36.9551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2817 21.7434 36.9537 38.6658 48.7010 52.8718 76.8741 80.5841 106.4858 113.1020 114.6080 123.6363 138.2737 139.4768 226.1219 233.1593 233.2613 236.7725 250.7075 257.4336 281.4356 353.5749 382.8581 412.6353 443.8817 452.1813 542.1055 571.3579 619.9967 668.4427 720.6407 742.2067 742.2477 808.7688 808.9607 872.6715 882.5047 894.8843 922.4703 930.6398 938.6992 939.4075 992.8470 1002.2544 1042.4115 1046.4851 1059.4872 1085.8556 1087.6343 1093.5819 1103.8872 1122.9568 1128.9942 1149.9229 1150.6238 1211.7957 1212.0528 1224.1450 1227.8571 1243.1798 1243.8412 1272.2599 1272.3137 1275.5529 1275.6025 1285.0335 1285.0858 1341.5987 1342.3579 1358.6881 1359.9807 1388.0200 1388.1526 1405.8846 1410.0466 1459.1471 1461.6806 1470.8430 1470.8618 1474.6159 1475.1261 1477.5498 1477.5627 1480.9631 1484.8588 1486.5550 1492.6797 1493.9553 1508.3633 1658.1089 2905.4440 2905.6776 2941.7362 2942.8500 2955.8277 2955.9494 2965.7607 2965.7965 2974.5481 2974.5942 2992.5542 2992.6484 3009.2990 3009.3045 3030.2433 3030.8173 3055.5175 3055.5868 3073.0527 3073.1361 3073.9376 3074.0080 3548.3200 3555.8135 3.9695 3.7599 1.9744 1.9385 3.8533 2.9674 3.2138 3.6125 3.7014 2.0402 1.9251 2.7689 4.4781 4.2376 3.9960 1.1167 1.1453 2.3654 2.6083 3.4475 3.2234 3.7072 1.6246 3.3854 3.1460 2.7101 4.5135 1.6274 2.4091 3.9024 11.2906 1.0736 1.0735 1.1321 1.1312 3.6727 2.8830 2.1435 2.7544 2.9461 1.1525 1.1774 7.8784 7.2562 3.7152 3.9972 1.7496 2.3021 2.1815 1.9036 3.0934 2.6426 2.8894 1.4725 1.4937 1.3562 1.3627 3.1997 1.4158 1.4198 1.1492 1.2791 1.2841 1.1792 1.1815 1.0767 1.0767 1.3016 1.3248 1.4346 1.4304 1.2109 1.2100 1.3683 1.3655 1.1256 1.0843 1.0737 1.0697 1.0914 1.0661 1.0440 1.0428 1.3184 1.0773 1.1427 1.1068 1.1085 2.0028 5.1783 1.0561 1.0562 1.0632 1.0636 1.1035 1.1035 1.0587 1.0587 1.0363 1.0363 1.0596 1.0596 1.1003 1.1003 1.0997 1.0997 1.1037 1.1037 1.1011 1.1010 1.0996 1.0996 1.0775 1.0765 0.0004 0.0010 0.0016 0.0017 0.0054 0.0049 0.0112 0.0138 0.0247 0.0154 0.0149 0.0249 0.0504 0.0486 0.1204 0.0358 0.0367 0.0781 0.0966 0.1346 0.1504 0.2731 0.1403 0.3396 0.3652 0.3265 0.7815 0.3130 0.5456 1.0273 3.4546 0.3485 0.3485 0.4363 0.4362 1.6479 1.3229 1.0114 1.3810 1.5034 0.5984 0.6122 4.5757 4.2945 2.3785 2.5791 1.1572 1.5993 1.5204 1.3413 2.2210 1.9634 2.1699 1.1472 1.1651 1.1734 1.1795 2.8250 1.2577 1.2929 1.0476 1.2199 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