Gaussian 09 GINC-KIMIK2030 CBGUSER 000100131 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21588.inp" -scrdir="/scratch/" chk=000100131.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 000100131 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 18 15 35 14 15 17 10 14 23 13 17 34 18 38 39 9 10 19 20 11 12 21 15 22 24 25 26 27 28 29 14 16 30 31 32 33 18 36 37 1.3543 0.981 1.2292 1.2264 1.2291 1.44 1.3903 1.0154 1.4392 1.3907 1.0161 1.4559 1.0192 1.0192 1.5457 1.5361 1.0984 1.0984 1.5333 1.5271 1.0973 1.5204 1.0986 1.0945 1.0928 1.0969 1.0921 1.0944 1.0965 1.523 1.5208 1.0967 1.0961 1.0951 1.0952 1.5149 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 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 15 10 10 14 13 13 17 18 18 38 9 9 9 10 10 19 8 8 8 11 11 12 5 5 5 8 8 15 9 9 9 24 24 25 9 9 9 27 27 28 6 6 6 14 14 16 2 2 5 1 1 3 13 13 13 31 31 32 4 4 6 7 7 7 17 17 36 1 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 35 14 23 23 17 34 34 38 39 39 10 19 20 19 20 20 11 12 21 12 21 21 8 15 22 15 22 22 24 25 26 25 26 26 27 28 29 28 29 29 14 16 30 16 30 30 5 13 13 3 10 10 31 32 33 32 33 33 6 18 18 17 36 37 36 37 37 111.9473 122.8135 118.169 118.7813 123.4813 117.6605 118.7701 109.9175 109.8991 106.5064 117.6891 108.2515 107.4425 108.7948 108.2793 105.755 109.2182 113.8457 107.2652 109.412 108.6361 108.3277 112.2635 113.1568 106.0198 112.9419 107.3111 104.396 111.8968 113.0328 109.0879 109.8813 106.7207 105.8453 113.258 111.2472 109.4619 109.3064 106.1643 107.1009 107.9868 111.3381 108.0433 110.9396 109.1959 109.2661 124.6614 123.0742 112.2332 122.2679 114.5281 123.1514 111.284 110.9642 110.8861 107.5387 107.7182 108.3024 124.8433 123.0324 112.1107 108.751 109.3999 110.4263 110.9448 108.7451 108.5711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 14 14 14 23 23 23 10 10 23 23 17 17 17 34 34 34 13 13 34 34 38 38 38 39 39 39 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 5 5 8 8 22 22 6 6 16 16 30 30 6 6 6 14 14 14 30 30 30 4 4 4 6 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 3 10 8 15 22 8 15 22 2 13 2 13 14 16 30 14 16 30 4 18 4 18 17 36 37 17 36 37 11 12 21 11 12 21 11 12 21 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 2 5 2 5 2 5 31 32 33 31 32 33 31 32 33 7 36 37 7 36 37 1.1192 178.5573 86.7387 -143.9744 -30.1374 -98.919 30.3679 144.2049 0.0037 178.0201 -174.3056 3.7107 -87.6846 150.2943 30.3064 88.8533 -33.1678 -153.1557 0.0 -178.6948 -176.5017 4.8035 -58.0779 -179.3951 61.1686 58.8293 -62.4879 178.0758 -59.0579 63.551 -176.6211 64.7341 -172.6569 -52.829 178.519 -58.8721 60.9558 68.4945 -60.9039 -175.4052 -55.0241 175.5774 61.0762 -169.5105 61.0911 -53.4101 -45.5583 79.1323 -163.4112 -170.7827 -46.0921 71.3644 71.138 -164.1714 -46.7149 -75.8678 47.7208 165.8862 46.6348 170.2234 -71.6112 164.9065 -71.5049 46.6605 -4.1749 173.2377 124.7646 -57.8228 -118.9884 58.4241 -34.0888 147.8583 88.1775 -89.8755 -151.3377 30.6094 61.1798 -179.1112 -58.7036 -59.1151 60.5939 -178.9984 -179.5583 -59.8493 60.5583 29.999 150.3656 -90.2934 -151.2788 -30.9122 88.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10126 LenP2D= 32300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.12D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00002009 0.00000000 0.00000000 0.00000000 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 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 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 2.64801 1.88069 2.40372 2.36070 2.41425 2.77516 2.59970 1.95079 2.80398 2.60139 1.93264 2.76848 1.93950 1.93952 2.94058 2.96232 2.09072 2.09308 2.92723 2.92528 2.10075 2.88231 2.09894 2.09040 2.08522 2.09310 2.09050 2.08808 2.09004 2.94732 2.89900 2.09165 2.08648 2.08251 2.08685 2.92666 2.09183 2.09377 1.90975 2.09575 2.11106 2.07589 2.13763 2.05282 2.09273 1.95921 1.97687 1.93073 2.09952 1.90199 1.89376 1.84534 1.84185 1.86929 1.98424 1.98844 1.81599 1.93098 1.86347 1.86871 2.02737 1.96284 1.85166 1.94848 1.81170 1.84210 1.94051 1.94044 1.92024 1.88942 1.88515 1.88628 1.94236 1.94947 1.92482 1.88847 1.86973 1.88620 1.93829 1.92671 1.85014 1.93613 1.87702 1.93323 2.15088 2.13811 1.99399 2.13243 1.97394 2.17680 1.93496 1.92045 1.92849 1.86239 1.91826 1.89784 2.12695 2.12331 2.03267 2.00141 1.90742 1.89660 1.92323 1.87005 1.85937 0.00441 3.13964 1.43514 -2.57274 -0.56729 -1.74033 0.53498 2.54043 -0.05910 3.06080 3.11569 -0.04759 -1.44800 2.68018 0.58563 1.69026 -0.46474 -2.55929 0.09256 -3.02527 -3.04562 0.11972 -0.99102 3.12312 1.10065 1.21108 -0.95797 -2.98044 -1.23226 1.00189 3.03059 0.90058 3.13473 -1.11976 2.93034 -1.11870 0.91000 1.07962 -1.20249 3.10453 -1.08050 2.92058 0.94442 -3.05777 0.94331 -1.03285 -0.85254 1.25397 -2.94020 -3.11593 -1.00943 1.07960 1.13968 -3.03701 -0.94799 -1.23244 0.88033 2.97817 1.02871 3.14149 -1.04386 3.05303 -1.11737 0.98046 -0.09660 3.03844 2.21824 -0.92990 -2.10784 1.02721 -1.90123 1.26187 0.24837 -2.87172 2.36491 -0.75517 1.14923 -3.07787 -0.98195 -1.00702 1.04906 -3.13820 -3.09017 -1.03409 1.06184 0.55250 2.71314 -1.55387 -2.61279 -0.45215 1.56403 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.64802 1.88069 2.40373 2.36069 2.41425 2.77515 2.59970 1.95080 2.80397 2.60140 1.93264 2.76848 1.93951 1.93952 2.94057 2.96232 2.09072 2.09308 2.92724 2.92528 2.10075 2.88231 2.09894 2.09039 2.08521 2.09310 2.09050 2.08808 2.09004 2.94733 2.89901 2.09166 2.08648 2.08251 2.08685 2.92666 2.09183 2.09377 1.90975 2.09575 2.11107 2.07588 2.13762 2.05283 2.09273 1.95921 1.97687 1.93073 2.09952 1.90199 1.89375 1.84534 1.84185 1.86929 1.98425 1.98844 1.81599 1.93098 1.86346 1.86871 2.02738 1.96284 1.85166 1.94848 1.81170 1.84211 1.94050 1.94044 1.92023 1.88943 1.88516 1.88628 1.94237 1.94947 1.92482 1.88847 1.86972 1.88620 1.93830 1.92670 1.85014 1.93614 1.87702 1.93323 2.15088 2.13811 1.99398 2.13242 1.97394 2.17680 1.93497 1.92045 1.92848 1.86239 1.91826 1.89784 2.12695 2.12331 2.03267 2.00142 1.90741 1.89660 1.92323 1.87005 1.85937 0.00441 3.13964 1.43514 -2.57273 -0.56729 -1.74033 0.53498 2.54043 -0.05910 3.06080 3.11568 -0.04760 -1.44800 2.68018 0.58563 1.69026 -0.46474 -2.55929 0.09257 -3.02527 -3.04562 0.11972 -0.99102 3.12312 1.10065 1.21108 -0.95797 -2.98044 -1.23226 1.00189 3.03059 0.90058 3.13472 -1.11976 2.93034 -1.11870 0.91000 1.07962 -1.20249 3.10453 -1.08050 2.92058 0.94442 -3.05777 0.94331 -1.03285 -0.85254 1.25396 -2.94020 -3.11593 -1.00943 1.07960 1.13968 -3.03701 -0.94798 -1.23244 0.88033 2.97817 1.02871 3.14149 -1.04386 3.05303 -1.11738 0.98046 -0.09661 3.03844 2.21824 -0.92990 -2.10784 1.02721 -1.90123 1.26188 0.24836 -2.87172 2.36491 -0.75517 1.14923 -3.07787 -0.98194 -1.00702 1.04906 -3.13820 -3.09017 -1.03409 1.06184 0.55250 2.71314 -1.55387 -2.61279 -0.45215 1.56403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.000074 0.000020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.340577e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 18 15 35 14 15 17 10 14 23 13 17 34 18 38 39 9 10 19 20 11 12 21 15 22 24 25 26 27 28 29 14 16 30 31 32 33 18 36 37 1.4013 0.9952 1.272 1.2492 1.2776 1.4686 1.3757 1.0323 1.4838 1.3766 1.0227 1.465 1.0263 1.0263 1.5561 1.5676 1.1064 1.1076 1.549 1.548 1.1117 1.5253 1.1107 1.1062 1.1035 1.1076 1.1062 1.105 1.106 1.5597 1.5341 1.1069 1.1041 1.102 1.1043 1.5487 1.1069 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 10 10 14 13 13 17 18 18 38 9 9 9 10 10 19 8 8 8 11 11 12 5 5 5 8 8 15 9 9 9 24 24 25 9 9 9 27 27 28 6 6 6 14 14 16 2 2 5 1 1 3 13 13 13 31 31 32 4 4 6 7 7 7 17 17 36 1 5 5 5 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 35 14 23 23 17 34 34 38 39 39 10 19 20 19 20 20 11 12 21 12 21 21 8 15 22 15 22 22 24 25 26 25 26 26 27 28 29 28 29 29 14 16 30 16 30 30 5 13 13 3 10 10 31 32 33 32 33 33 6 18 18 17 36 37 36 37 37 109.4206 120.0775 120.9547 118.94 122.4772 117.6181 119.9045 112.2546 113.2662 110.6229 120.2935 108.9762 108.5042 105.7302 105.5303 107.1024 113.6888 113.9293 104.0486 110.6372 106.7687 107.0692 116.1599 112.4625 106.0921 111.6396 103.8029 105.5448 111.183 111.179 110.0215 108.2558 108.0114 108.0758 111.2892 111.6965 110.2843 108.2014 107.1274 108.0711 111.056 110.3921 106.005 110.9323 107.5454 110.7658 123.2362 122.5045 114.2471 122.179 113.0984 124.7215 110.8653 110.0337 110.4942 106.7073 109.9083 108.7381 121.8655 121.6567 116.4633 114.6725 109.2869 108.667 110.1931 107.1462 106.5341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 14 14 14 23 23 23 10 10 23 23 17 17 17 34 34 34 13 13 34 34 38 38 38 39 39 39 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 12 12 12 21 21 21 8 8 8 11 11 11 21 21 21 5 5 8 8 22 22 6 6 16 16 30 30 6 6 6 14 14 14 30 30 30 4 4 4 6 6 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 15 15 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 3 10 8 15 22 8 15 22 2 13 2 13 14 16 30 14 16 30 4 18 4 18 17 36 37 17 36 37 11 12 21 11 12 21 11 12 21 5 15 22 5 15 22 5 15 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 3 1 3 1 3 2 5 2 5 2 5 31 32 33 31 32 33 31 32 33 7 36 37 7 36 0.2525 179.8881 82.2274 -147.4069 -32.5032 -99.7135 30.6522 145.5559 -3.3864 175.3711 178.5156 -2.7269 -82.9643 153.5632 33.5541 96.845 -26.6276 -146.6366 5.3036 -173.3355 -174.5014 6.8596 -56.7811 178.9415 63.0625 69.3899 -54.8875 -170.7665 -70.603 57.4041 173.6401 51.5993 179.6065 -64.1576 167.8959 -64.0969 52.1391 61.8574 -68.8977 177.8767 -61.9081 167.3367 54.1111 -175.1973 54.0476 -59.178 -48.8467 71.8469 -168.4609 -178.5294 -57.8358 61.8563 65.2987 -174.0077 -54.3156 -70.6138 50.4395 170.6366 58.9408 179.994 -59.8089 174.9259 -64.0209 56.1763 -5.535 174.0898 127.0958 -53.2794 -120.7701 58.8546 -108.9322 72.3001 14.2303 -164.5373 135.4996 -43.268 65.8459 -176.3491 -56.2613 -57.6983 60.1067 -179.8055 -177.0538 -59.2489 60.8389 31.6558 155.4517 -89.03 -149.7021 -25.9062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715901 0.000000 2.260938 5.100373 0.000000 6.427284 3.999287 7.496015 0.000000 2.652187 2.321167 3.620817 4.077567 0.000000 5.990394 2.749550 7.138487 2.323315 3.568092 0.000000 8.836344 5.209004 9.576308 2.745874 6.260045 3.599664 0.000000 3.563324 3.502465 3.048253 5.104582 2.471723 5.329996 6.920692 0.000000 3.844355 4.672784 3.674274 5.119074 3.186154 5.898884 7.176134 1.545686 0.000000 2.419859 2.876642 2.419754 5.177957 1.440000 4.818359 7.172504 1.536129 2.637319 0.000000 3.977697 4.531632 4.602664 3.952670 2.905301 5.015275 6.298759 2.510096 1.533345 3.092276 0.000000 3.501655 5.786823 3.204393 6.383170 3.946808 7.060138 8.615522 2.574789 1.527063 3.222548 2.497901 0.000000 4.624180 2.423638 5.969351 2.893236 2.419723 1.439249 4.853310 4.588822 5.147748 3.795822 4.306418 6.103106 0.000000 3.914624 1.229218 4.775734 3.474111 1.390306 2.396854 5.287734 3.301540 4.184501 2.485234 3.765452 5.190340 1.523049 0.000000 1.354348 4.225648 1.226402 6.400799 2.471301 6.019395 8.587767 2.547990 3.174205 1.520441 3.760051 2.999003 4.802409 3.708529 0.000000 4.783179 3.237056 6.337029 4.276458 3.222939 2.444816 6.034300 5.627719 6.276842 4.511994 5.515231 7.014730 1.520793 2.507601 5.202563 0.000000 6.696982 3.551729 7.757192 1.229107 4.206730 1.390666 2.415050 5.516131 5.837147 5.371076 4.820856 7.119361 2.492733 3.236210 6.654872 3.717895 0.000000 8.147807 4.498480 9.096808 2.415726 5.599776 2.411416 1.455852 6.747824 7.138146 6.684091 6.193688 8.496307 3.790640 4.489154 8.036373 4.779333 1.514930 0.000000 4.426627 3.009615 4.039840 4.504473 2.683400 4.792100 6.013191 1.098434 2.158515 2.157198 2.761984 3.494920 4.330094 3.049694 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13225 0.85947 0.94767 0.86481 1.17079 1.21246 1.10390 0.37874 0.44555 0.30266 1.13244 0.85924 0.97059 0.83799 1.27698 1.05890 1.07254 0.42776 0.38529 0.20709 1.13248 0.85917 0.97379 0.84873 1.11563 1.07925 1.20271 0.23579 0.37965 0.38175 1.13244 0.85926 0.96940 0.83807 1.22019 1.13764 1.05175 0.38582 0.30609 0.34586 1.15912 0.83111 0.82167 0.71874 0.97455 1.16794 0.98811 0.11957 0.46309 0.14264 1.15914 0.83114 0.82434 0.69881 0.99835 0.99746 1.12897 0.18822 0.14042 0.39027 1.15936 0.83108 0.84568 0.74471 1.17855 0.90031 0.99470 0.47852 0.14568 0.21856 1.17427 0.81416 0.72525 0.63250 0.94415 0.82890 0.89864 0.25526 0.02790 0.14589 1.17431 0.81419 0.72656 0.53693 0.86148 0.89699 0.86522 -0.01095 0.14613 0.02665 1.17425 0.81409 0.73567 0.57598 0.80128 0.92838 0.91596 -0.00039 0.08605 0.10243 1.17422 0.81424 0.72553 0.68953 0.91091 0.91675 0.89443 0.18830 0.20627 0.18714 1.17421 0.81428 0.72569 0.69309 0.89031 0.92188 0.91779 0.15284 0.21012 0.22416 1.17423 0.81407 0.73082 0.58531 0.80668 0.91747 0.92227 0.05739 0.06964 0.14783 1.17449 0.81402 0.79036 0.20653 0.86889 0.74905 0.88918 0.07888 0.15121 0.03958 1.17458 0.81381 0.80976 0.22095 0.92688 0.74769 0.78609 0.13028 0.16083 0.11310 1.17419 0.81427 0.72539 0.69369 0.93955 0.85937 0.93533 0.24658 0.11344 0.22059 1.17452 0.81411 0.79656 0.19975 0.90274 0.83249 0.76753 0.07739 0.10723 0.12864 1.17422 0.81422 0.73167 0.64005 0.90103 0.84193 0.93794 0.15256 0.11979 0.23642 0.51518 0.23409 0.51588 0.24837 0.52140 0.26711 0.50809 0.20719 0.49605 0.17563 0.51347 0.22636 0.52087 0.29982 0.51621 0.26830 0.52024 0.26677 0.51457 0.24690 0.51490 0.26376 0.51592 0.22317 0.51200 0.25594 0.51241 0.25562 0.51211 0.24535 0.49723 0.19294 0.47358 0.13403 0.51834 0.25387 0.51554 0.23406 0.50471 0.20970 0.50887 0.22519 1.2793 2.8898 -3.3543 4.6085 -120.5806 -102.1971 -112.0388 -10.5997 -5.4440 -7.5759 -8.9751 9.4084 -0.4334 -10.5997 -5.4440 -7.5759 37.8788 19.2998 -0.9228 14.3561 72.4084 -65.4354 15.7218 5.7003 -1.1836 -17.9383 -6312.0417 -1533.7120 -596.2638 -235.7865 18.1728 42.8435 1.4395 18.5491 -19.2550 -1145.5342 -1001.9321 -359.4254 2.2117 -1.4022 22.5526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749189 0.000000 2.321343 5.112747 0.000000 3.862380 4.608661 5.798261 0.000000 2.640062 2.329964 3.673751 2.920297 0.000000 5.233820 3.426351 6.711476 2.320370 3.081907 0.000000 6.210494 6.529057 7.802950 2.916072 5.200345 3.717188 0.000000 3.617847 3.395530 3.051531 4.864285 2.577567 4.990869 6.203653 0.000000 4.017552 4.517028 3.798154 4.663360 3.297257 5.132122 5.343163 1.556088 0.000000 2.442726 2.817315 2.461206 4.164798 1.468550 4.463448 6.187046 1.567590 2.709181 0.000000 4.540441 4.438686 4.987621 3.792084 3.274600 4.092143 3.954241 2.599567 1.549025 3.374155 0.000000 3.572326 5.632549 3.403280 4.862605 3.915165 5.950273 5.574028 2.602261 1.547992 3.258765 2.546766 0.000000 4.683134 2.486488 6.064463 2.854720 2.467260 1.483803 5.011661 4.724409 5.288206 3.848949 4.637325 6.092169 0.000000 3.916016 1.271996 4.808546 3.368105 1.375703 2.509401 5.519905 3.325863 4.178557 2.464593 3.908089 5.090110 1.559653 0.000000 1.401267 4.211289 1.249227 4.588038 2.488912 5.494730 6.730706 2.558741 3.307690 1.525253 4.198799 3.120442 4.872597 3.707199 0.000000 6.015834 2.831097 7.218153 4.286052 3.772814 2.478183 6.183335 5.818279 6.544597 4.989671 5.904386 7.488196 1.534085 2.548636 6.098360 0.000000 4.884482 4.390805 6.592926 1.277567 3.291127 1.376596 2.537524 5.099441 4.893505 4.616971 3.743244 5.420385 2.508044 3.286340 5.373686 3.743097 0.000000 6.167048 5.658456 7.819192 2.471348 4.691539 2.488707 1.465016 6.093891 5.566164 5.897103 4.162232 6.069409 3.890524 4.678045 6.648684 4.887118 1.548721 0.000000 4.476388 2.828499 4.004436 5.132305 2.806188 4.744678 6.337665 1.106362 2.182909 2.149826 2.775882 3.539472 4.488687 3.078923 3.463402 5.373227 5.104644 6.049533 0.000000 3.980762 4.108055 2.703354 5.868031 3.462351 6.065353 7.230774 1.107609 2.177664 2.148000 3.525578 2.869762 5.687196 4.213826 2.694578 6.707022 6.182320 7.185454 1.780892 0.000000 5.037818 5.136759 4.452311 5.684287 4.279081 5.957923 6.031921 2.120624 1.111670 3.569799 2.151492 2.154604 6.165395 5.007597 4.187700 7.316067 5.790240 6.312741 2.459931 2.370058 0.000000 3.138013 2.456430 2.736105 4.974514 2.072333 4.918591 7.113543 2.126458 3.566048 1.110711 4.275110 4.231849 4.041812 2.548289 2.113786 4.898328 5.325596 6.670858 2.344883 2.378234 4.246113 0.000000 2.323442 3.238363 3.946243 2.053539 1.032316 2.923044 4.552229 3.228520 3.555436 2.186748 3.326127 3.865688 2.569215 2.081501 2.700334 4.047831 2.738021 4.147607 3.619760 4.124954 4.630574 2.967322 0.000000 5.197626 3.950187 5.566622 4.117970 3.395896 3.768120 4.224858 2.790180 2.204880 3.618292 1.106192 3.517335 4.343854 3.633606 4.746726 5.409366 3.751291 4.135974 2.509466 3.755375 2.535698 4.313446 3.659141 0.000000 3.936582 4.273279 4.887559 2.707757 2.727875 3.369651 3.253690 2.965685 2.202759 3.204839 1.103452 2.790467 3.951718 3.458434 3.913661 5.345517 2.811089 3.396296 3.257064 3.977249 3.084753 4.189454 2.494309 1.790535 0.000000 5.324121 5.511856 5.769268 4.341497 4.325316 4.798672 3.762496 3.541118 2.191151 4.412705 1.107620 2.807002 5.549871 4.965183 5.072054 6.813484 4.255295 4.301752 3.742791 4.330726 2.445719 5.342106 4.242093 1.791141 1.789656 0.000000 2.731446 5.512287 3.209133 4.094144 3.473916 5.505172 5.135891 2.961887 2.205348 3.070554 2.801798 1.106244 5.605413 4.764351 2.688588 7.074022 4.852120 5.606732 3.932641 3.391795 3.090939 4.132571 3.182988 3.816534 2.590670 3.168709 0.000000 3.700682 6.044225 2.879500 5.748032 4.432536 6.817500 6.663493 2.812996 2.209504 3.457090 3.520552 1.104962 6.780068 5.632750 3.022139 8.127397 6.375253 7.123501 3.834817 2.644101 2.537453 4.265515 4.499350 4.382378 3.814874 3.821724 1.791185 0.000000 4.487347 6.526850 4.434695 5.292821 4.824357 6.469098 5.443430 3.546531 2.192397 4.316315 2.793290 1.106003 6.820564 5.948384 4.191941 8.237983 5.790386 6.175821 4.357305 3.814343 2.464858 5.304124 4.664854 3.817389 3.128766 2.597971 1.779791 1.789514 0.000000 4.245349 3.243410 5.932715 2.533182 2.608164 2.081457 5.107757 5.133042 5.661700 4.015187 5.097830 6.209035 1.106856 2.167598 4.721157 2.186916 2.610151 4.084557 5.112071 6.047770 6.642711 4.273884 2.386719 5.020655 4.251258 5.980680 5.547820 6.862272 6.951058 0.000000 6.594708 2.669735 7.542012 4.886449 4.125080 2.792736 6.425431 5.763574 6.500061 5.192643 5.834592 7.624031 2.186107 2.784457 6.477192 1.104116 4.163208 5.131576 5.128628 6.636404 7.134531 5.035254 4.566499 5.157581 5.460014 6.722674 7.362124 8.265196 8.344472 3.106383 0.000000 6.009781 2.861380 7.085432 4.927012 3.978697 3.431993 7.108412 6.029199 6.959759 5.035711 6.535610 7.851100 2.173972 2.790282 6.046851 1.102017 4.603608 5.867736 5.622265 6.796223 7.741396 4.740343 4.353834 6.092354 5.992959 7.518471 7.417853 8.368386 8.697036 2.521088 1.770058 0.000000 6.704618 3.923105 8.115948 4.493016 4.616724 2.710876 6.203502 6.776438 7.371451 5.932458 6.583143 8.249734 2.181555 3.513671 6.954757 1.104313 3.860288 4.813630 6.366520 7.707885 8.169974 5.923729 4.699841 6.111421 5.935356 7.404153 7.763401 8.955033 8.932060 2.539393 1.808024 1.793274 0.000000 6.171668 3.723468 7.495802 3.230577 3.865945 1.022712 3.956420 5.472118 5.577531 5.149417 4.423756 6.553780 2.157444 3.097695 6.312720 2.602205 2.084406 2.628019 5.047417 6.547496 6.269126 5.528735 3.848818 3.879639 3.885583 5.041809 6.233539 7.445951 7.006203 2.947070 2.565926 3.676308 2.717221 0.000000 0.995218 5.695398 2.400416 4.612550 3.633724 6.162358 6.869289 4.367679 4.676910 3.303698 5.313016 3.950207 5.618014 4.894437 1.970126 6.930224 5.721936 6.944564 5.305412 4.557110 5.637485 3.913134 3.277751 6.057183 4.737529 5.998897 3.091700 3.894299 4.784151 5.091887 7.550350 6.870004 7.582786 7.118323 0.000000 6.825772 5.589767 8.264339 3.329290 5.025923 2.601545 2.107818 6.180663 5.671341 6.173795 4.184547 6.405765 4.082491 4.804409 7.118417 4.864295 2.192581 1.106949 5.953668 7.277670 6.274566 6.867451 4.685622 3.894572 3.659052 4.287688 6.112912 7.462449 6.493376 4.538928 4.872978 5.918350 4.815449 2.317321 7.666464 0.000000 6.809900 6.351087 8.630327 2.957360 5.444002 2.969196 2.100703 7.085743 6.623593 6.743861 5.253283 7.054881 4.290434 5.341247 7.430162 5.105419 2.153580 1.107976 7.043335 8.177504 7.403265 7.473365 4.832638 5.224391 4.435112 5.388162 6.502196 8.095173 7.163401 4.331982 5.456972 6.080209 4.792206 3.061804 7.543190 1.775112 0.000000 5.849459 6.865370 7.605897 2.711810 5.259404 4.107136 1.026342 6.403606 5.549000 6.229291 4.331264 5.517904 5.236848 5.751211 6.550369 6.503619 2.769326 2.082919 6.691910 7.387280 6.333686 7.201881 4.459940 4.795333 3.493093 4.176341 4.917720 6.566170 5.389366 5.118409 6.894226 7.344415 6.506118 4.544619 6.401285 2.983958 2.444897 0.000000 5.999129 6.306064 7.341793 3.197819 4.972796 3.932908 1.026349 5.561693 4.551199 5.769210 3.140993 4.825513 5.164462 5.389770 6.346598 6.396688 2.875809 2.094645 5.707057 6.551364 5.144758 6.728961 4.435537 3.477982 2.630305 2.794970 4.545823 5.929227 4.614769 5.378758 6.529099 7.298091 6.578025 4.150142 6.668478 2.418125 2.982547 1.687841 0.000000 0.4828362 0.3018074 0.2374672 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= 215 215 215 215 215 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10352 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.279787854738 -895.122989073810 0.156798780929 -895.616331427877 -0.493342354067 -895.551958049324 0.064373378553 -895.750823976477 -0.198865927153 -895.812968760184 -0.062144783707 -895.815050376204 -0.002081616020 -895.815482939446 -0.000432563241 -895.815499884193 -0.000016944747 -895.815503718389 -0.000003834196 -895.815329536221 0.000174182168 -895.815330174802 -0.000000638581 -895.815329994719 0.000000180083 -895.815330281528 -0.000000286809 -895.815330304053 -0.000000022525 -895.815330304289 -0.000000000236 -895.815330304459 -0.000000000170 -895.815330304475 -0.000000000015 -895.815330304 18 8.927681286713e+02 -4.977639769664e+03 1.747410460566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03295978e-01 1.13695127e+00 -1.31966593e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 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 -0.018832303 0.009478674 -0.029814968 -0.006735479 0.000703313 0.050701523 0.032848983 -0.002642597 0.018112022 0.029400125 -0.037055996 -0.025640828 -0.015323201 0.013941656 -0.002983937 -0.013535565 -0.007275361 -0.009146308 -0.013804617 -0.007581913 0.005552017 0.012574947 -0.014695576 0.008734484 -0.008561300 0.018823563 -0.005688816 0.000966826 0.001864840 0.001658042 -0.004391877 -0.019320899 -0.005022443 0.007318749 -0.010782317 0.002509277 -0.000324947 -0.002420713 -0.003393839 0.029435981 -0.003917198 -0.046198740 -0.018011097 -0.006934438 0.016721903 0.000027486 0.008562347 -0.001480158 -0.013414672 0.058683771 0.019713269 -0.000140608 -0.009025370 0.002754505 -0.005618895 0.003458327 0.001172985 0.004961716 0.002280195 0.005372549 -0.001244834 -0.005022766 0.004539609 -0.000218180 0.001051363 0.008553800 -0.000391270 -0.001374956 -0.003668919 -0.006088438 0.002443005 0.000195337 0.001191801 0.005980288 -0.002458120 -0.000726546 -0.005737100 -0.005695194 -0.000053446 0.007170214 -0.003340623 0.006182273 0.002002808 0.003289419 0.001346902 -0.005280767 -0.004561044 0.000253045 -0.004945647 -0.004645193 -0.000447126 0.003176316 0.006023507 0.004953428 0.001799706 -0.001972528 -0.003688378 0.000440820 -0.004868043 -0.001372894 0.001364842 0.004190841 0.010408761 0.003094511 -0.002331536 -0.002254795 0.005327185 0.004445427 -0.007020248 0.001465530 -0.003618082 -0.002431565 -0.006116346 -0.007527422 0.002761255 -0.002983312 0.009816223 0.058683771 0.013030562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.842737949087 -895.842738496337 -0.000000547250 -895.842645162742 0.000093333595 -895.842645583477 -0.000000420735 -895.842645334790 0.000000248687 -895.842645716507 -0.000000381718 -895.842645726110 -0.000000009602 -895.842645726526 -0.000000000416 -895.842645726766 -0.000000000240 -895.842645726748 0.000000000018 -895.842645727 10 8.916066989934e+02 -5.021909263527e+03 1.770375715190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.820981 -18.773444 -18.751424 -18.736268 -14.048118 -14.022925 -13.983217 -10.046565 -10.011876 -9.999938 -9.961824 -9.961646 -9.946817 -9.907025 -9.901160 -9.900762 -9.882472 -9.880120 -1.026391 -0.963568 -0.947581 -0.945560 -0.863073 -0.847484 -0.812231 -0.737826 -0.717038 -0.690335 -0.640839 -0.620008 -0.613580 -0.596308 -0.558818 -0.553465 -0.529454 -0.503091 -0.493132 -0.469100 -0.463262 -0.448488 -0.438154 -0.433174 -0.417843 -0.404246 -0.400868 -0.393813 -0.381988 -0.380351 -0.372470 -0.364627 -0.360187 -0.356924 -0.353801 -0.348315 -0.340432 -0.336102 -0.333089 -0.323651 -0.318391 -0.317376 -0.290479 -0.286332 -0.279716 -0.278489 -0.246897 -0.244638 -0.227416 -0.214829 -0.202915 -0.188984 -0.059037 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1.10855 1.03299 0.42164 0.38777 0.26052 1.13254 0.85913 0.97674 0.85598 1.05075 1.02531 1.30008 0.20619 0.36789 0.45016 1.13249 0.85922 0.96549 0.87736 1.08303 1.22166 1.07959 0.32084 0.44973 0.32856 1.15915 0.83108 0.82222 0.74310 0.97258 1.09478 1.04905 0.14747 0.35009 0.23228 1.15920 0.83108 0.82700 0.71118 1.05161 1.01449 1.03642 0.31101 0.19538 0.22938 1.15932 0.83118 0.83921 0.74026 1.13969 0.98230 0.95256 0.43562 0.28793 0.16747 1.17432 0.81417 0.72498 0.64857 0.93315 0.84459 0.87067 0.19826 0.03587 0.18140 1.17436 0.81418 0.72377 0.56167 0.85459 0.85902 0.88646 0.00772 0.08408 0.05083 1.17431 0.81410 0.73228 0.59976 0.78068 0.94551 0.88925 0.01434 0.12748 0.04473 1.17426 0.81429 0.72335 0.70509 0.86693 0.91414 0.92283 0.13722 0.20677 0.24621 1.17425 0.81432 0.72323 0.70720 0.91629 0.90949 0.88200 0.21930 0.20915 0.16180 1.17434 0.81406 0.72939 0.61285 0.83110 0.80845 0.95977 0.06602 0.02363 0.17940 1.17456 0.81410 0.78867 0.24833 0.87417 0.77542 0.82852 0.07983 0.13766 0.05114 1.17469 0.81380 0.80976 0.25991 0.87391 0.71071 0.83277 0.10957 0.18326 0.09991 1.17421 0.81432 0.72342 0.71164 0.91445 0.88598 0.92045 0.21958 0.17868 0.18559 1.17460 0.81411 0.79663 0.24467 0.83843 0.84064 0.78650 0.07088 0.09652 0.07981 1.17429 0.81425 0.72882 0.65572 0.89527 0.81201 0.94024 0.15187 0.10120 0.23924 0.51156 0.24830 0.51100 0.25412 0.51657 0.28944 0.50206 0.21895 0.46882 0.14195 0.51151 0.27572 0.51271 0.25378 0.51138 0.28824 0.51227 0.26933 0.51051 0.25703 0.51111 0.27739 0.50970 0.21953 0.50676 0.25787 0.50747 0.24723 0.50934 0.27023 0.49319 0.19691 0.47056 0.14217 0.51296 0.27014 0.50936 0.23959 0.49780 0.20914 0.50205 0.21268 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 O O O O N 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 -0.426282 -0.271573 -0.224761 -0.317976 -0.401811 -0.366752 -0.535526 -0.425974 -0.016665 -0.122434 -0.711097 -0.717027 -0.199012 0.227590 0.131708 -0.728318 0.257222 -0.512914 0.240146 0.234874 0.193991 0.278993 0.389235 0.212770 0.233516 0.200387 0.218402 0.232460 0.211500 0.270776 0.235366 0.245299 0.220428 0.309904 0.387278 0.216904 0.251051 0.293056 0.285266 0.00000 -1.10844503e+00 -1.35521903e-01 -2.07919853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8174 -0.3445 -0.5285 2.8871 -113.7131 -110.4588 -109.8105 -10.6420 -8.2278 -7.0738 -2.3856 0.8687 1.5170 -10.6420 -8.2278 -7.0738 -122.1208 -5.0700 50.6768 -0.8705 33.8880 37.4261 9.7761 -18.8368 15.8120 0.4509 -3986.8535 -2093.3356 -859.6301 -18.2418 -100.0517 44.3278 -172.5958 -173.2450 -130.4634 -1036.5371 -649.2569 -535.3100 -81.9446 -56.5317 48.9479 0 -895.8426457 7.628E-9 5.539E-6 -1.7736413,0.6458203,1.127821,-7.9120917,-6.1171656,-5.2591769 C01 [X(C11H21N3O4)] -1.108445 -0.1355219 -0.2079199 @ -0.000000362 0.000006385 -0.000000723 -0.000010276 -0.000008287 0.000001433 -0.000003248 0.000004528 0.000003515 0.000001361 0.000006232 0.000000060 -0.000001027 -0.000008633 -0.000004877 -0.000010093 0.000001104 -0.000000770 -0.000004872 0.000006461 -0.000009537 -0.000002403 -0.000004316 -0.000004156 0.000004023 0.000001823 0.000008574 0.000000240 0.000006234 0.000008314 0.000012275 -0.000008860 -0.000001890 0.000005615 0.000003710 -0.000005375 -0.000001553 0.000007114 0.000007413 -0.000006642 0.000005547 0.000015410 0.000001737 0.000005730 0.000004164 -0.000003108 -0.000009244 0.000004260 0.000005412 -0.000008313 -0.000003439 0.000005575 -0.000008613 -0.000011738 -0.000000713 -0.000003586 0.000001144 -0.000001571 0.000001460 0.000000552 0.000001496 -0.000000483 -0.000004736 0.000003554 0.000003067 0.000002807 -0.000004808 0.000004826 0.000007618 -0.000004080 0.000003248 -0.000002779 -0.000004133 0.000002056 -0.000008221 0.000002121 0.000002203 -0.000007777 0.000002198 -0.000001642 -0.000003777 0.000002399 0.000005364 -0.000001599 0.000006927 0.000005971 -0.000004904 0.000001239 -0.000002828 0.000006133 -0.000002189 -0.000007911 0.000004585 -0.000007993 -0.000000163 0.000006433 -0.000005024 -0.000004261 0.000006989 -0.000000786 -0.000008321 0.000001891 0.000001199 0.000011800 0.000003868 -0.000000536 -0.000005869 -0.000001832 0.000002297 -0.000003592 -0.000001431 0.000005201 -0.000001183 -0.000004939 0.000010545 0.000001241 -0.000010664 238.1353999999999 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100131 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23534.inp" -scrdir="/scratch/" chk=000100131-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 000100131 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000065 0.077666 0.027680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.0842168334 222 516 222 70 70 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 39 39 39 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 0 238.1353999999999 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749189 0.000000 2.321343 5.112746 0.000000 3.862380 4.608661 5.798261 0.000000 2.640062 2.329963 3.673751 2.920298 0.000000 5.233820 3.426351 6.711476 2.320370 3.081907 0.000000 6.210493 6.529057 7.802950 2.916071 5.200344 3.717188 0.000000 3.617847 3.395530 3.051531 4.864285 2.577566 4.990869 6.203652 0.000000 4.017552 4.517028 3.798154 4.663361 3.297257 5.132122 5.343163 1.556088 0.000000 2.442727 2.817314 2.461206 4.164798 1.468550 4.463447 6.187045 1.567590 2.709182 0.000000 4.540441 4.438686 4.987620 3.792084 3.274599 4.092143 3.954241 2.599566 1.549024 3.374154 0.000000 3.572326 5.632549 3.403281 4.862605 3.915165 5.950273 5.574027 2.602262 1.547992 3.258765 2.546765 0.000000 4.683134 2.486488 6.064463 2.854720 2.467260 1.483802 5.011660 4.724409 5.288206 3.848948 4.637325 6.092168 0.000000 3.916017 1.271995 4.808546 3.368106 1.375704 2.509401 5.519905 3.325863 4.178558 2.464593 3.908089 5.090111 1.559653 0.000000 1.401268 4.211289 1.249227 4.588038 2.488912 5.494731 6.730705 2.558742 3.307691 1.525253 4.198798 3.120442 4.872598 3.707200 0.000000 6.015834 2.831097 7.218152 4.286052 3.772814 2.478184 6.183334 5.818279 6.544597 4.989670 5.904386 7.488196 1.534085 2.548636 6.098360 0.000000 4.884482 4.390806 6.592926 1.277566 3.291127 1.376596 2.537523 5.099441 4.893505 4.616971 3.743244 5.420386 2.508044 3.286340 5.373687 3.743098 0.000000 6.167048 5.658456 7.819192 2.471348 4.691540 2.488707 1.465016 6.093891 5.566164 5.897103 4.162232 6.069409 3.890524 4.678046 6.648685 4.887118 1.548721 0.000000 4.476389 2.828498 4.004435 5.132305 2.806188 4.744678 6.337665 1.106362 2.182909 2.149826 2.775881 3.539473 4.488687 3.078923 3.463402 5.373227 5.104645 6.049534 0.000000 3.980762 4.108054 2.703354 5.868032 3.462351 6.065353 7.230774 1.107609 2.177664 2.148001 3.525577 2.869763 5.687196 4.213826 2.694578 6.707022 6.182320 7.185455 1.780892 0.000000 5.037819 5.136759 4.452310 5.684287 4.279081 5.957923 6.031921 2.120624 1.111669 3.569799 2.151492 2.154604 6.165395 5.007598 4.187700 7.316067 5.790241 6.312741 2.459932 2.370058 0.000000 3.138013 2.456430 2.736105 4.974514 2.072333 4.918591 7.113543 2.126459 3.566049 1.110710 4.275109 4.231850 4.041812 2.548289 2.113786 4.898328 5.325596 6.670859 2.344883 2.378235 4.246113 0.000000 2.323442 3.238362 3.946243 2.053540 1.032316 2.923044 4.552229 3.228520 3.555437 2.186747 3.326126 3.865688 2.569214 2.081501 2.700334 4.047831 2.738021 4.147608 3.619760 4.124954 4.630574 2.967321 0.000000 5.197626 3.950188 5.566622 4.117971 3.395896 3.768120 4.224858 2.790179 2.204879 3.618292 1.106192 3.517335 4.343855 3.633607 4.746726 5.409367 3.751292 4.135975 2.509466 3.755376 2.535697 4.313446 3.659141 0.000000 3.936582 4.273279 4.887559 2.707756 2.727874 3.369651 3.253690 2.965684 2.202759 3.204838 1.103452 2.790467 3.951717 3.458434 3.913661 5.345517 2.811089 3.396296 3.257064 3.977249 3.084753 4.189454 2.494308 1.790535 0.000000 5.324120 5.511855 5.769268 4.341497 4.325316 4.798671 3.762496 3.541117 2.191150 4.412705 1.107621 2.807001 5.549871 4.965183 5.072054 6.813484 4.255296 4.301752 3.742791 4.330726 2.445719 5.342106 4.242093 1.791141 1.789656 0.000000 2.731446 5.512286 3.209133 4.094144 3.473915 5.505172 5.135890 2.961887 2.205348 3.070554 2.801797 1.106244 5.605413 4.764352 2.688587 7.074022 4.852120 5.606733 3.932641 3.391795 3.090939 4.132571 3.182988 3.816533 2.590670 3.168708 0.000000 3.700682 6.044225 2.879500 5.748032 4.432536 6.817500 6.663492 2.812997 2.209504 3.457090 3.520552 1.104963 6.780068 5.632750 3.022138 8.127398 6.375254 7.123501 3.834817 2.644101 2.537454 4.265514 4.499351 4.382378 3.814874 3.821724 1.791185 0.000000 4.487347 6.526849 4.434695 5.292821 4.824356 6.469098 5.443430 3.546531 2.192397 4.316314 2.793290 1.106002 6.820563 5.948384 4.191940 8.237983 5.790386 6.175822 4.357305 3.814343 2.464858 5.304124 4.664854 3.817388 3.128766 2.597971 1.779791 1.789514 0.000000 4.245349 3.243409 5.932714 2.533183 2.608164 2.081457 5.107757 5.133041 5.661700 4.015186 5.097830 6.209035 1.106856 2.167598 4.721157 2.186916 2.610151 4.084557 5.112071 6.047770 6.642710 4.273884 2.386719 5.020656 4.251257 5.980680 5.547820 6.862272 6.951058 0.000000 6.594709 2.669735 7.542012 4.886450 4.125081 2.792737 6.425431 5.763574 6.500062 5.192643 5.834592 7.624032 2.186107 2.784457 6.477193 1.104117 4.163209 5.131576 5.128629 6.636405 7.134532 5.035254 4.566499 5.157582 5.460014 6.722674 7.362124 8.265196 8.344472 3.106384 0.000000 6.009782 2.861380 7.085432 4.927012 3.978697 3.431993 7.108412 6.029199 6.959759 5.035711 6.535610 7.851100 2.173972 2.790282 6.046852 1.102017 4.603609 5.867736 5.622265 6.796223 7.741397 4.740343 4.353834 6.092354 5.992958 7.518471 7.417853 8.368387 8.697035 2.521088 1.770059 0.000000 6.704618 3.923105 8.115948 4.493017 4.616725 2.710876 6.203502 6.776438 7.371451 5.932458 6.583143 8.249735 2.181555 3.513671 6.954758 1.104312 3.860288 4.813630 6.366520 7.707885 8.169974 5.923729 4.699840 6.111422 5.935356 7.404153 7.763401 8.955033 8.932059 2.539393 1.808024 1.793275 0.000000 6.171668 3.723468 7.495802 3.230577 3.865944 1.022711 3.956420 5.472117 5.577531 5.149417 4.423756 6.553780 2.157443 3.097694 6.312720 2.602205 2.084406 2.628019 5.047417 6.547496 6.269126 5.528735 3.848817 3.879640 3.885583 5.041809 6.233538 7.445951 7.006203 2.947069 2.565926 3.676308 2.717221 0.000000 0.995218 5.695398 2.400416 4.612551 3.633725 6.162358 6.869289 4.367679 4.676911 3.303698 5.313015 3.950207 5.618014 4.894438 1.970126 6.930224 5.721937 6.944565 5.305412 4.557110 5.637485 3.913134 3.277752 6.057183 4.737529 5.998897 3.091700 3.894299 4.784151 5.091887 7.550351 6.870005 7.582787 7.118323 0.000000 6.825772 5.589767 8.264338 3.329289 5.025923 2.601545 2.107817 6.180662 5.671340 6.173794 4.184547 6.405764 4.082491 4.804409 7.118417 4.864295 2.192581 1.106948 5.953668 7.277670 6.274566 6.867450 4.685621 3.894572 3.659052 4.287688 6.112911 7.462449 6.493376 4.538928 4.872979 5.918351 4.815449 2.317321 7.666464 0.000000 6.809899 6.351087 8.630326 2.957359 5.444002 2.969196 2.100703 7.085743 6.623593 6.743861 5.253284 7.054881 4.290433 5.341247 7.430162 5.105419 2.153579 1.107976 7.043335 8.177504 7.403265 7.473364 4.832638 5.224392 4.435112 5.388162 6.502196 8.095173 7.163401 4.331982 5.456973 6.080209 4.792206 3.061804 7.543190 1.775112 0.000000 5.849459 6.865370 7.605897 2.711810 5.259404 4.107136 1.026342 6.403606 5.549001 6.229291 4.331265 5.517904 5.236847 5.751212 6.550369 6.503619 2.769326 2.082920 6.691910 7.387281 6.333687 7.201881 4.459940 4.795334 3.493093 4.176342 4.917721 6.566170 5.389367 5.118409 6.894227 7.344416 6.506118 4.544620 6.401286 2.983958 2.444897 0.000000 5.999129 6.306064 7.341793 3.197818 4.972796 3.932908 1.026349 5.561692 4.551199 5.769210 3.140994 4.825513 5.164461 5.389771 6.346599 6.396688 2.875808 2.094644 5.707057 6.551364 5.144758 6.728961 4.435537 3.477982 2.630305 2.794970 4.545823 5.929228 4.614770 5.378758 6.529100 7.298091 6.578025 4.150142 6.668478 2.418124 2.982547 1.687842 0.000000 C11H21N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:11,12,16,8,18,9,13,10,17,14,15,7,6,5,4,2,1,3/E:(1,2)/CRV:9.3,10.3,11.3,15.1,16.1,18.1/rA:39OO1O1O1NNNCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s6;s2s5s13;s1s3s10;s13;s4s6;s7s17;s8;s8;s9;s10;s5;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s6;s1;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4828362 0.3018074 0.2374672 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= 11325 NPrTT= 57057 LenC2= 10352 LenP2D= 33189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -895.317216659421 -895.063212336237 0.254004323184 -895.609005594050 -0.545793257813 -895.656166674168 -0.047161080118 -895.825111001490 -0.168944327323 -895.838443747147 -0.013332745656 -895.842337553904 -0.003893806757 -895.842616952072 -0.000279398168 -895.842630453061 -0.000013500989 -895.842670613276 -0.000040160215 -895.842668233448 0.000002379828 -895.842671295710 -0.000003062262 -895.842671296575 -0.000000000864 -895.842671323399 -0.000000026824 -895.842671324234 -0.000000000836 -895.842671324348 -0.000000000114 -895.842671324405 -0.000000000056 -895.842671324 17 8.916065888985e+02 -5.021909076474e+03 1.770375599418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923935. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.74D+02 4.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.12D+02 3.07D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D-01 5.13D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 9.36D-05 1.07D-03. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.95D-09 7.91D-06. 4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.93D-13 5.77D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.21D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 539 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.976 4.099 155.509 4.312 10.171 132.820 263.474 6.954 247.558 11.766 46.666 256.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3230.100S 2017-07-26T05:39:28.000+02:00 -18.82096 -18.77344 -18.75143 -18.73627 -14.04811 -14.02294 -13.98322 -10.04657 -10.01187 -9.99995 -9.96183 -9.96166 -9.94682 -9.90703 -9.90117 -9.90076 -9.88247 -9.88012 -1.02638 -0.96357 -0.94759 -0.94555 -0.86307 -0.84749 -0.81223 -0.73783 -0.71704 -0.69034 -0.64084 -0.62001 -0.61358 -0.59631 -0.55882 -0.55347 -0.52946 -0.50309 -0.49313 -0.46910 -0.46326 -0.44849 -0.43816 -0.43318 -0.41784 -0.40425 -0.40087 -0.39381 -0.38199 -0.38035 -0.37247 -0.36463 -0.36019 -0.35693 -0.35380 -0.34831 -0.34043 -0.33610 -0.33309 -0.32365 -0.31839 -0.31738 -0.29047 -0.28633 -0.27971 -0.27849 -0.24689 -0.24464 -0.22742 -0.21484 -0.20292 -0.18899 -0.05904 -0.04463 -0.02969 0.02589 0.04054 0.04752 0.07396 0.08349 0.09528 0.10708 0.10907 0.11276 0.11739 0.12274 0.12464 0.12972 0.13120 0.14094 0.14777 0.14937 0.15746 0.16074 0.16347 0.16551 0.17362 0.17841 0.18293 0.18520 0.18903 0.19243 0.19832 0.20490 0.20890 0.22291 0.22738 0.23383 0.23646 0.24946 0.26550 0.27153 0.27700 0.28300 0.28884 0.29104 0.30900 0.31535 0.32685 0.33398 0.33531 0.33916 0.34605 0.35643 0.35988 0.36295 0.37025 0.38518 0.39149 0.39517 0.42078 0.43794 0.45566 0.45924 0.46148 0.47720 0.47994 0.49008 0.49105 0.49613 0.50255 0.51049 0.51231 0.51727 0.55072 0.56610 0.57586 0.59503 0.60397 0.61867 0.63636 0.63887 0.63941 0.67041 0.68900 0.69335 0.72034 0.73878 0.76537 0.78265 0.78829 0.79381 0.80849 0.82841 0.85113 0.85833 0.87285 0.88969 0.91268 0.91851 0.92415 0.93705 0.94952 0.96783 0.99398 0.99637 1.01170 1.02407 1.02793 1.03542 1.05200 1.07332 1.08539 1.09802 1.10007 1.11651 1.11941 1.14043 1.14531 1.15589 1.17731 1.21490 1.27367 1.27663 1.30475 1.32221 1.34158 1.35709 1.36787 1.40375 1.50705 1.53638 1.67739 1.70490 1.71512 1.76852 22.37556 22.41022 22.45554 22.51564 22.56952 22.58752 22.59466 22.63558 22.64725 22.65491 22.68710 31.44938 31.48309 31.53189 41.46758 41.54335 41.55819 41.57027 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 O O O O N 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 -0.426247 -0.271517 -0.224689 -0.317995 -0.401730 -0.366790 -0.535613 -0.425717 -0.017116 -0.122565 -0.710911 -0.716897 -0.198929 0.227369 0.131560 -0.728322 0.257289 -0.512778 0.240136 0.234867 0.194049 0.279025 0.389268 0.212741 0.233507 0.200372 0.218429 0.232442 0.211489 0.270767 0.235360 0.245305 0.220432 0.309882 0.387281 0.216885 0.251025 0.293067 0.285270 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 O O O O N N N C C C C C C C C C C C -0.038966 -0.271517 -0.224689 -0.317995 -0.012463 -0.056909 0.042724 0.049286 0.176933 0.156460 -0.064290 -0.054537 0.071838 0.227369 0.131560 -0.027226 0.257289 -0.044867 0.00000 -1.07761661e+00 3.47375911e-01 9.34847810e-02 1.65975797e+02 4.09906899e+00 1.55509463e+02 4.31179839e+00 1.01712543e+01 1.32820388e+02 -16.2249 -6.4642 -0.0006 -0.0005 0.0001 3.4957 14.2221 15.4222 49.4942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7350 13.7581 49.4279 54.4141 57.6738 68.1240 80.5409 92.7036 114.5908 125.7414 155.9637 174.2569 186.6300 195.5104 224.5345 243.1792 260.2126 262.7594 277.8251 283.7313 303.4205 327.7024 347.7676 377.3522 379.9211 411.9940 438.7369 514.1780 531.0608 541.3806 563.3250 576.3234 627.4039 652.8577 668.8833 709.8944 737.7165 741.6317 757.9233 760.2757 809.3370 862.8967 882.6389 895.4928 897.9046 919.0792 933.6423 942.5726 964.4738 1009.8221 1032.1826 1057.5581 1079.0677 1116.4849 1122.8654 1126.5203 1130.9123 1155.2161 1165.8127 1205.1524 1221.3035 1232.1740 1234.3360 1265.7584 1295.9912 1307.7974 1312.1139 1321.6181 1331.8146 1337.5280 1348.3539 1352.2621 1369.0105 1379.7692 1395.1803 1397.5332 1433.5964 1454.7521 1457.8290 1466.5423 1467.9390 1478.5455 1480.0645 1483.1232 1493.6965 1499.0234 1587.0200 1617.3656 1659.3429 1662.0763 2951.5027 2968.3155 2974.6625 2975.1802 2981.4989 2997.6598 2998.7334 3012.9537 3040.4093 3052.5824 3056.7461 3064.8993 3078.5505 3086.4180 3097.2628 3109.6843 3378.2465 3447.3855 3520.7460 3534.0786 3567.7311 3.6836 3.5220 2.7401 6.3613 4.2015 7.0321 4.1354 6.2851 3.9301 4.7052 2.7176 2.2644 3.6499 1.2821 1.3684 2.2535 1.1426 1.7405 2.8368 4.4715 2.9982 3.9923 2.6152 1.9452 2.5697 4.3216 3.2832 3.4551 2.7918 2.2855 2.6637 1.5651 3.7452 1.5382 1.8127 3.9589 3.8855 2.7484 3.9194 1.2576 3.1092 2.1471 1.7593 2.5474 3.6419 1.4065 1.8881 2.2540 1.6232 2.2902 1.7771 2.0284 2.0594 2.3011 2.3300 1.7139 2.1151 2.1407 2.5829 2.0631 2.0271 1.3024 1.6427 1.2706 1.3986 1.7524 1.6463 1.3391 1.3110 1.4383 1.3251 1.5576 1.2882 1.2107 1.2249 1.2130 1.0933 1.0815 1.0982 1.0938 1.4081 1.1931 1.0803 1.0845 1.1450 1.6104 6.4105 5.9659 1.0819 8.9331 1.0812 1.0369 1.0694 1.0447 1.0601 1.0630 1.0367 1.0845 1.1021 1.1015 1.0997 1.0989 1.1000 1.0984 1.1010 1.0987 1.0821 1.0454 1.0642 1.0778 1.0963 0.0002 0.0004 0.0039 0.0111 0.0082 0.0192 0.0158 0.0318 0.0304 0.0438 0.0389 0.0405 0.0749 0.0289 0.0406 0.0785 0.0456 0.0708 0.1290 0.2121 0.1626 0.2526 0.1863 0.1632 0.2185 0.4322 0.3724 0.5382 0.4639 0.3947 0.4980 0.3063 0.8686 0.3863 0.4778 1.1755 1.2459 0.8906 1.3265 0.4283 1.1999 0.9419 0.8075 1.2036 1.7300 0.7000 0.9697 1.1799 0.8896 1.3760 1.1155 1.3366 1.4128 1.6900 1.7308 1.2815 1.5938 1.6832 2.0683 1.7654 1.7815 1.1650 1.4746 1.1994 1.3841 1.7659 1.6700 1.3781 1.3701 1.5160 1.4194 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