Gaussian 09 GINC-KIMIK2025 CBGUSER 000180690 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.1486609999998 0 1 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21598.inp" -scrdir="/scratch/" chk=000180690.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 000180690 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 23 2 3 4 7 12 14 15 18 18 9 30 9 10 24 25 26 27 11 28 29 31 32 33 13 16 17 18 21 34 35 22 23 36 19 37 20 38 20 39 40 47 48 49 41 42 43 44 45 46 1.7085 1.6269 1.4723 1.7219 1.3663 1.4566 1.4842 1.3681 1.2186 1.492 1.0486 1.5388 1.5338 1.1069 1.1083 1.1142 1.1177 1.5269 1.1084 1.1077 1.0959 1.0959 1.0963 1.4111 1.407 1.408 1.4746 1.5143 1.1063 1.1113 1.5184 1.5185 1.1128 1.3908 1.0949 1.3913 1.0934 1.4051 1.0919 1.0883 1.0953 1.1025 1.1031 1.097 1.096 1.0996 1.0983 1.0987 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 15 1 1 9 9 9 9 10 10 24 7 7 7 8 8 26 8 8 8 11 11 28 10 10 10 31 31 32 2 2 13 12 12 17 3 3 3 21 21 34 5 5 5 22 22 23 12 12 19 13 13 20 5 5 6 16 16 20 17 17 19 14 14 14 47 47 48 15 15 15 41 41 42 15 15 15 44 44 45 1 1 1 1 1 1 2 3 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 7 4 7 7 12 14 18 9 30 30 10 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 13 16 16 17 18 18 21 34 35 34 35 35 22 23 36 23 36 36 19 37 37 20 38 38 6 13 13 20 39 39 19 40 40 47 48 49 48 49 49 41 42 43 42 43 43 44 45 46 45 46 46 97.1347 114.2003 102.4459 114.2487 108.5243 117.7891 118.0039 120.1174 118.3721 115.4635 118.2233 112.243 111.0646 110.1885 109.5418 110.2128 110.2636 105.4203 108.3184 111.8466 110.6628 109.8635 109.5337 106.5991 111.5489 109.9017 110.0444 109.6248 109.6792 105.8839 111.6765 111.1639 111.5769 107.4607 107.3582 107.3748 117.1482 121.4348 121.2382 118.4945 121.3356 120.1698 112.3863 109.4249 99.5457 113.2145 112.0324 109.3859 107.7769 102.3143 107.137 114.3259 111.9061 112.5545 118.8988 120.0899 121.0104 120.503 118.8319 120.665 120.8999 110.1422 128.9374 120.6941 119.6321 119.6732 120.1195 120.1254 119.7549 111.4859 111.2428 113.0934 107.408 107.1746 106.0951 111.7521 111.5271 110.9801 107.5645 107.2674 107.5291 111.6213 111.1683 111.3626 106.5038 107.8613 108.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 18 18 18 15 15 1 1 1 30 30 30 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 2 2 16 16 2 2 13 13 12 12 18 18 12 12 17 17 3 3 3 34 34 34 35 35 35 5 5 5 23 23 23 36 36 36 5 5 5 22 22 22 36 36 36 12 12 37 37 13 13 38 38 16 16 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 2 2 2 3 3 3 7 7 7 7 7 7 12 12 14 14 14 15 15 15 18 18 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 14 14 14 9 30 9 30 9 30 13 16 21 34 35 22 23 36 6 13 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 17 18 17 18 19 37 19 37 20 38 20 38 5 6 5 6 47 48 49 47 48 49 47 48 49 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 39 20 39 19 40 19 40 17 40 17 40 -166.8111 -46.1447 82.3637 -74.0893 165.2812 31.6351 -116.4635 20.5417 141.5258 -81.4689 9.7524 146.7577 -119.5942 65.2088 66.0031 -60.6725 -175.2679 80.7471 -158.4052 -39.8408 0.1626 -178.3293 -151.2665 87.5123 -31.1817 69.2121 -52.0092 -170.7031 178.8127 -58.7489 58.0247 -58.7682 63.6701 -179.5563 56.7711 179.2095 -64.0169 179.8647 -58.3325 57.8942 57.4597 179.2625 -64.5108 -58.5148 63.288 179.5148 -60.1709 179.8212 59.9897 177.8664 57.8585 -61.973 62.01 -57.9979 -177.8294 -172.4701 7.6204 2.7368 -177.1726 173.5137 -6.8336 -1.4871 178.1656 -2.2784 177.7914 177.6322 -2.2981 -144.5924 37.0713 35.4996 -142.8367 155.6429 35.7771 -83.505 -79.7444 160.3898 41.1076 44.5326 -75.3332 165.3846 52.2065 172.6486 -67.4819 -60.7934 59.6487 179.5181 169.7513 -69.8066 50.0629 -60.1956 58.5666 179.1871 56.0125 174.7747 -64.6048 -174.8561 -56.0939 64.5266 -0.254 -179.971 -179.9034 0.3796 0.6073 -179.5347 -179.4637 0.3943 0.6917 -179.1668 -179.5914 0.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16337 LenP2D= 48998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.33D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00276 0.00299 0.00340 0.00413 0.00514 0.00518 0.00605 0.00694 0.00908 0.01097 0.01451 0.01745 0.01998 0.02040 0.02064 0.02084 0.02108 0.02112 0.02127 0.02156 0.02171 0.02375 0.03036 0.03512 0.03575 0.04059 0.04138 0.04793 0.04825 0.05058 0.05178 0.05274 0.05422 0.05496 0.05561 0.05620 0.05662 0.05711 0.05753 0.05784 0.05804 0.05892 0.07798 0.08209 0.08291 0.08382 0.09147 0.09935 0.11799 0.12111 0.12203 0.12290 0.13089 0.14133 0.15335 0.15421 0.15720 0.15907 0.15963 0.15995 0.15999 0.16000 0.16001 0.16001 0.16002 0.16004 0.16007 0.16017 0.16028 0.16067 0.16137 0.16276 0.17049 0.19084 0.19190 0.20202 0.21062 0.21722 0.21924 0.22055 0.22437 0.22626 0.23112 0.23598 0.24425 0.24982 0.25191 0.25374 0.25790 0.28889 0.29246 0.29826 0.30323 0.30598 0.30619 0.31073 0.31565 0.31986 0.32201 0.32351 0.32468 0.32770 0.32795 0.32846 0.32951 0.33017 0.33220 0.33412 0.33653 0.33759 0.33848 0.33865 0.33998 0.34088 0.34117 0.34134 0.34145 0.34173 0.34209 0.34249 0.34424 0.34502 0.34619 0.35005 0.35171 0.35611 0.38330 0.39776 0.41064 0.41369 0.43986 0.44877 0.46139 0.46303 0.47431 0.51126 0.52276 0.64939 0.83783 0.95117 RFO step: Lambda=-4.51204398D-08. 1 2 3 0.00177573 0.00000103 0.00000000 0.00000032 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.37325 3.25994 2.99744 3.22373 2.65503 2.81926 2.85870 2.62528 2.39098 2.78931 1.95822 2.92111 2.92029 2.09584 2.09519 2.09406 2.09212 2.91795 2.09574 2.09668 2.09094 2.08911 2.09038 2.69578 2.67213 2.68818 2.81551 2.89271 2.09440 2.08506 2.90107 2.89046 2.08913 2.66412 2.06772 2.66016 2.06659 2.67645 2.06991 2.06857 2.09215 2.08495 2.08331 2.08709 2.08886 2.08418 2.08657 2.08444 2.08812 1.71012 2.05678 1.71664 1.93480 1.96274 2.04774 2.12170 2.11749 2.04946 2.15527 2.01448 2.10676 1.95638 1.90767 1.90385 1.91418 1.91497 1.86448 1.98863 1.88283 1.89353 1.91394 1.91754 1.86291 1.96876 1.90696 1.90794 1.91045 1.91049 1.85582 1.93812 1.94514 1.93652 1.88146 1.87878 1.88110 2.08614 2.08798 2.10491 2.06875 2.12715 2.08618 1.95442 1.90862 1.79570 1.94821 1.94893 1.90153 1.89699 1.83409 1.86337 1.99292 1.92208 1.94720 2.09101 2.07236 2.11980 2.11036 2.06645 2.10626 2.12762 1.94877 2.20624 2.10023 2.08529 2.09759 2.08982 2.09425 2.09910 1.91155 1.92908 1.93707 1.89236 1.89966 1.89328 1.93133 1.91573 1.93719 1.88902 1.90321 1.88614 1.93363 1.93560 1.91557 1.89273 1.89169 1.89356 -2.93654 -0.86434 1.35289 -1.26449 2.85575 0.52480 -2.74113 0.27704 1.75703 -1.50798 -0.51768 2.50049 -2.05885 1.18005 1.55101 -0.61779 -2.63691 1.45729 -2.68569 -0.61562 0.04037 -3.06741 -1.76932 2.38446 0.37256 1.50195 -0.62745 -2.63935 -3.10857 -0.99641 1.04592 -0.98254 1.12962 -3.11124 1.05022 -3.12080 -1.07847 3.13996 -1.01415 1.01013 1.01766 -3.13646 -1.11218 -1.02522 1.10385 3.12813 -1.04587 3.13936 1.04295 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-0.00034 -0.00034 -0.00056 -0.00032 -0.00032 0.00047 0.00045 0.00043 0.00051 0.00049 0.00047 0.00051 0.00048 0.00046 -0.00011 -0.00012 -0.00011 -0.00015 -0.00015 -0.00015 -0.00012 -0.00012 -0.00012 0.00001 -0.00004 -0.00011 -0.00016 -0.00001 -0.00001 0.00010 0.00010 0.00004 -0.00004 0.00009 0.00001 0.00072 0.00058 0.00067 0.00053 0.00057 0.00055 0.00047 0.00063 0.00061 0.00053 0.00053 0.00051 0.00043 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 0.00012 0.00011 0.00011 0.00011 0.00009 0.00010 0.00012 0.00010 0.00011 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00011 0.00010 -0.00003 -0.00002 -0.00005 -0.00004 0.00022 -0.00016 0.00001 0.00001 -0.00004 -0.00009 0.00002 -0.00003 0.00001 -0.00006 0.00004 -0.00003 0.00004 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00007 0.00011 0.00001 0.00007 -0.00005 -0.00021 0.00006 0.00005 0.00007 0.00007 -0.00009 -0.00018 0.00001 0.00014 0.00002 0.00005 -0.00002 0.00014 0.00013 -0.00022 -0.00006 0.00001 -0.00001 0.00007 0.00005 -0.00008 -0.00008 0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00017 0.00000 0.00000 -0.00005 -0.00009 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00005 0.00003 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00079 -0.00085 -0.00088 -0.00031 -0.00020 -0.00020 0.00071 0.00109 0.00070 0.00108 0.00067 0.00105 0.00005 0.00015 -0.00040 -0.00045 -0.00042 -0.00003 -0.00002 -0.00002 0.00005 -0.00009 -0.00022 -0.00033 -0.00027 -0.00064 -0.00074 -0.00069 -0.00010 0.00012 0.00007 -0.00019 0.00002 -0.00002 -0.00014 0.00008 0.00004 0.00045 0.00043 0.00040 0.00055 0.00053 0.00050 0.00053 0.00052 0.00049 -0.00013 -0.00014 -0.00012 -0.00019 -0.00019 -0.00017 -0.00015 -0.00016 -0.00014 -0.00003 -0.00008 -0.00013 -0.00018 0.00003 0.00003 0.00012 0.00013 0.00004 -0.00005 0.00009 0.00000 0.00089 0.00073 0.00083 0.00068 0.00062 0.00061 0.00051 0.00070 0.00069 0.00059 0.00056 0.00055 0.00045 -0.00018 -0.00020 -0.00018 -0.00018 -0.00019 -0.00018 -0.00020 -0.00021 -0.00020 0.00016 0.00015 0.00015 0.00015 0.00015 0.00015 0.00017 0.00016 0.00016 -0.00003 -0.00001 -0.00004 -0.00001 0.00005 0.00004 0.00014 0.00013 -0.00005 -0.00005 -0.00007 -0.00007 3.37347 3.25978 2.99744 3.22374 2.65499 2.81917 2.85872 2.62526 2.39099 2.78924 1.95825 2.92108 2.92033 2.09584 2.09517 2.09411 2.09210 2.91795 2.09575 2.09668 2.09092 2.08911 2.09036 2.69576 2.67213 2.68816 2.81548 2.89271 2.09441 2.08506 2.90108 2.89047 2.08913 2.66414 2.06772 2.66019 2.06659 2.67643 2.06991 2.06857 2.09215 2.08495 2.08331 2.08709 2.08885 2.08418 2.08656 2.08444 2.08811 1.71007 2.05671 1.71675 1.93481 1.96280 2.04769 2.12148 2.11754 2.04952 2.15534 2.01454 2.10667 1.95620 1.90767 1.90398 1.91420 1.91502 1.86446 1.98877 1.88296 1.89332 1.91387 1.91756 1.86290 1.96883 1.90701 1.90787 1.91037 1.91053 1.85580 1.93816 1.94513 1.93648 1.88145 1.87879 1.88111 2.08613 2.08801 2.10487 2.06882 2.12710 2.08617 1.95459 1.90862 1.79570 1.94816 1.94885 1.90150 1.89699 1.83409 1.86336 1.99294 1.92208 1.94721 2.09101 2.07235 2.11981 2.11032 2.06653 2.10622 2.12767 1.94880 2.20616 2.10024 2.08529 2.09758 2.08982 2.09425 2.09910 1.91143 1.92919 1.93710 1.89237 1.89962 1.89329 1.93133 1.91573 1.93718 1.88901 1.90322 1.88616 1.93363 1.93559 1.91557 1.89273 1.89169 1.89356 -2.93733 -0.86519 1.35202 -1.26480 2.85555 0.52460 -2.74043 0.27813 1.75772 -1.50690 -0.51702 2.50154 -2.05880 1.18019 1.55061 -0.61824 -2.63732 1.45726 -2.68571 -0.61564 0.04043 -3.06751 -1.76955 2.38413 0.37229 1.50131 -0.62819 -2.64004 -3.10868 -0.99630 1.04599 -0.98273 1.12965 -3.11125 1.05009 -3.12072 -1.07844 3.14041 -1.01372 1.01053 1.01820 -3.13593 -1.11168 -1.02469 1.10437 3.12862 -1.04600 3.13922 1.04283 3.11003 1.01206 -1.08433 1.08238 -1.01559 -3.11198 -2.99130 0.20088 0.05193 -3.03908 3.02351 -0.11281 -0.01961 3.12725 -0.04671 3.11152 3.04552 -0.07944 -2.67427 0.50282 0.51839 -2.58770 3.04353 0.95968 -1.14187 -1.09301 3.10632 1.00478 1.04021 -1.04365 3.13800 1.03933 3.12307 -1.07623 -1.00173 1.08201 -3.11729 3.07491 -1.12453 0.95936 -1.07622 1.02657 3.11855 1.00080 3.10359 -1.08762 -3.08900 -0.98621 1.10577 -0.01913 3.13573 3.11705 -0.01128 0.00910 -3.12695 3.13368 -0.00236 0.02444 -3.12272 -3.13052 0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.006097 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.996258e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 3 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 21 21 22 22 22 23 23 23 2 3 4 7 12 14 15 18 18 9 30 9 10 24 25 26 27 11 28 29 31 32 33 13 16 17 18 21 34 35 22 23 36 19 37 20 38 20 39 40 47 48 49 41 42 43 44 45 46 1.785 1.7251 1.5862 1.7059 1.405 1.4919 1.5128 1.3892 1.2653 1.476 1.0362 1.5458 1.5454 1.1091 1.1087 1.1081 1.1071 1.5441 1.109 1.1095 1.1065 1.1055 1.1062 1.4265 1.414 1.4225 1.4899 1.5308 1.1083 1.1034 1.5352 1.5296 1.1055 1.4098 1.0942 1.4077 1.0936 1.4163 1.0954 1.0946 1.1071 1.1033 1.1024 1.1044 1.1054 1.1029 1.1042 1.103 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 2 2 2 3 3 4 1 1 15 1 1 9 9 9 9 10 10 24 7 7 7 8 8 26 8 8 8 11 11 28 10 10 10 31 31 32 2 2 13 12 12 17 3 3 3 21 21 34 5 5 5 22 22 23 12 12 19 13 13 20 5 5 6 16 16 20 17 17 19 14 14 14 47 47 48 15 15 15 41 41 42 15 15 15 44 44 45 1 1 1 1 1 1 2 3 5 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 4 7 4 7 7 12 14 18 9 30 30 10 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 13 16 16 17 18 18 21 34 35 34 35 35 22 23 36 23 36 36 19 37 37 20 38 38 6 13 13 20 39 39 19 40 40 47 48 49 48 49 49 41 42 43 42 43 43 44 45 46 45 46 46 97.9826 117.8449 98.3564 110.8561 112.4566 117.327 121.5644 121.323 117.4256 123.4881 115.421 120.7083 112.0925 109.3012 109.0824 109.6742 109.7196 106.827 113.94 107.8783 108.4914 109.6604 109.8671 106.7366 112.8014 109.2605 109.3171 109.4607 109.4632 106.3306 111.046 111.4483 110.9545 107.7996 107.6462 107.7789 119.5269 119.6324 120.6022 118.5309 121.8767 119.5295 111.98 109.356 102.8862 111.6242 111.6656 108.9496 108.6897 105.0859 106.763 114.1861 110.1272 111.5665 119.8059 118.7377 121.4557 120.9144 118.3989 120.6797 121.9036 111.6563 126.4081 120.3343 119.4783 120.183 119.738 119.9916 120.2696 109.5235 110.5283 110.986 108.4242 108.8427 108.4771 110.6571 109.7633 110.9929 108.2327 109.0459 108.0681 110.7888 110.9015 109.7541 108.4457 108.3856 108.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 18 18 18 15 15 1 1 1 30 30 30 10 10 10 24 24 24 25 25 25 9 9 9 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 2 2 16 16 2 2 13 13 12 12 18 18 12 12 17 17 3 3 3 34 34 34 35 35 35 5 5 5 23 23 23 36 36 36 5 5 5 22 22 22 36 36 36 12 12 37 37 13 13 38 38 16 16 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 2 2 2 3 3 3 7 7 7 7 7 7 12 12 14 14 14 15 15 15 18 18 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 12 12 12 14 14 14 9 30 9 30 9 30 13 16 21 34 35 22 23 36 6 13 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 17 18 17 18 19 37 19 37 20 38 20 38 5 6 5 6 47 48 49 47 48 49 47 48 49 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 20 39 20 39 19 40 19 40 17 40 17 -168.2514 -49.523 77.515 -72.4497 163.6227 30.0688 -157.0553 15.8733 100.6703 -86.4011 -29.661 143.2676 -117.9634 67.6117 88.8666 -35.3969 -151.0837 83.4964 -153.879 -35.2725 2.3132 -175.7499 -101.3748 136.6194 21.3461 86.0555 -35.9504 -151.2236 -178.1082 -57.0902 59.9266 -56.2955 64.7225 -178.2607 60.1734 -178.8086 -61.7919 179.9065 -58.1067 57.8761 58.3075 -179.7058 -63.723 -58.7408 63.246 179.2288 -59.9241 179.872 59.7564 178.202 57.9981 -62.1175 62.0239 -58.18 -178.2956 -171.3869 11.5143 2.9828 -174.116 173.2329 -6.4653 -1.1309 179.1709 -2.6783 178.2795 174.4903 -4.5519 -153.2756 28.7676 29.6539 -148.303 174.3463 54.9506 -65.4531 -62.6649 177.9394 57.5357 59.5675 -59.8282 179.7681 59.5595 178.9502 -61.6527 -57.3849 62.0059 -178.5971 176.1908 -64.4184 54.9786 -61.6721 58.8094 178.6709 57.3326 177.8142 -62.3243 -176.9961 -56.5146 63.3469 -1.0941 179.665 178.5957 -0.6452 0.5185 -179.163 179.5388 -0.1428 1.4033 -178.916 -179.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1486609999998 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.708530 0.000000 1.626928 2.501290 0.000000 1.472289 2.673764 2.604233 0.000000 5.334481 3.984358 6.055594 6.358046 0.000000 3.662496 2.876114 4.357360 4.889641 2.251428 0.000000 1.721910 2.674347 2.718811 2.737970 5.036525 2.967377 0.000000 3.988765 5.050333 4.903177 4.440722 6.545786 4.516450 2.457083 0.000000 2.720345 3.750055 3.967894 3.058425 5.759847 3.856114 1.492034 1.538791 0.000000 5.191743 6.267038 6.243646 5.311147 7.593918 5.756776 3.828449 1.533770 2.533161 0.000000 6.468968 7.555509 7.328481 6.702175 8.585388 6.714008 4.987618 2.530636 3.894545 1.526876 0.000000 2.641547 1.366255 3.790299 3.120472 3.578491 3.061721 3.338846 5.393941 3.993139 6.392550 7.767792 0.000000 3.692162 2.370047 4.800016 4.360717 2.331399 2.432667 3.830131 5.593391 4.390114 6.548551 7.824496 1.411068 0.000000 2.673350 3.145699 1.456607 3.929064 5.870460 4.075579 3.031271 5.051922 4.452209 6.531955 7.405276 4.489248 5.174328 0.000000 6.228047 5.031586 6.739126 7.412140 1.484177 2.711688 5.677233 6.954575 6.456485 8.045995 8.822153 4.888210 3.728057 6.242299 0.000000 3.259026 2.418994 4.466121 3.082852 4.732853 4.432478 4.237304 6.103477 4.593597 6.890489 8.361254 1.407034 2.455631 5.457530 6.134136 0.000000 4.904672 3.649074 6.115241 5.305994 2.761474 3.593057 5.032334 6.501636 5.309391 7.229887 8.522663 2.422668 1.408015 6.572494 4.206130 2.813292 0.000000 4.012202 2.806497 4.856221 5.048378 1.368103 1.218580 3.698168 5.345897 4.454630 6.451282 7.531687 2.515875 1.474570 4.806434 2.450360 3.809787 2.498745 0.000000 4.570956 3.668225 5.843642 4.308882 4.936654 5.131571 5.320774 6.911695 5.448724 7.507547 8.982445 2.409471 2.811140 6.779532 6.410566 1.390819 2.423262 4.285230 0.000000 5.259068 4.149270 6.550967 5.285257 4.125137 4.798029 5.662821 7.098694 5.772244 7.673673 9.066263 2.788142 2.430437 7.260780 5.583158 2.429787 1.391328 3.777405 1.405119 0.000000 3.233997 2.867238 2.468751 4.627481 4.734794 3.286659 3.505394 5.667539 4.994905 7.174033 8.068794 4.095995 4.481845 1.514254 5.008341 5.262417 5.863847 3.896115 6.462094 6.718928 0.000000 6.798711 5.846722 7.491845 7.918500 2.425807 3.165776 5.911877 6.653846 6.398588 7.550779 8.170576 5.598165 4.354156 7.008525 1.518435 6.796587 4.653015 3.119145 6.961251 6.021027 5.967430 0.000000 7.402952 6.018861 7.820924 8.546518 2.338778 4.104356 7.056215 8.454179 7.881224 9.536131 10.329635 5.787835 4.616819 7.323882 1.518481 6.911463 4.827393 3.607414 7.034579 6.105706 5.952912 2.551665 0.000000 4.397956 5.171888 5.230302 5.113933 6.013078 4.006881 2.696357 1.106859 2.183715 2.179609 2.764853 5.502841 5.451146 5.115282 6.227237 6.400810 6.363509 4.937964 7.157459 7.148765 5.493415 5.804431 7.744246 0.000000 4.064223 5.334671 4.643497 4.552232 7.184982 5.023190 2.670740 1.108314 2.176505 2.181351 2.774554 5.914341 6.262059 4.692417 7.520056 6.640795 7.297097 5.958394 7.592517 7.895209 5.536088 7.328987 9.013449 1.762349 0.000000 3.217638 3.823130 4.666209 3.455615 5.274507 3.676927 2.169049 2.185031 1.114175 2.772111 4.191797 3.682277 3.849696 5.182295 6.074929 4.214890 4.546958 4.047513 4.828380 4.984980 5.468582 5.909897 7.463115 2.549243 3.100503 0.000000 2.761981 4.066959 4.007810 2.562270 6.611136 4.792875 2.156962 2.183442 1.117746 2.762544 4.185099 4.302812 4.963779 4.776461 7.424419 4.597695 5.813964 5.275691 5.479654 6.036656 5.530072 7.441364 8.804007 3.105205 2.539637 1.789490 0.000000 5.209600 6.456049 6.264580 5.040392 8.250223 6.414078 4.127890 2.176801 2.765664 1.108418 2.167203 6.585235 6.939940 6.751188 8.832807 6.889704 7.602503 7.035738 7.526866 7.870287 7.549177 8.443976 10.302938 3.096808 2.541611 3.102473 2.527019 0.000000 5.467534 6.313641 6.708310 5.544255 7.243572 5.647597 4.140348 2.178117 2.764093 1.107736 2.167391 6.206255 6.205711 7.051607 7.755758 6.644541 6.696752 6.186317 7.071424 7.104587 7.516347 7.155337 9.206419 2.550004 3.099255 2.537664 3.086985 1.768547 0.000000 2.402556 2.727219 3.207647 3.605205 4.222741 2.037513 1.048593 2.774675 2.123718 4.187802 5.210218 3.323680 3.449313 3.133067 4.713731 4.467071 4.688309 2.956698 5.449814 5.548500 3.188253 4.921297 6.131257 2.577355 3.110421 2.466229 3.041885 4.713419 4.376341 0.000000 6.773084 7.682127 7.601197 7.201794 8.226761 6.429112 5.156356 2.802140 4.227085 2.183679 1.095896 7.882067 7.760314 7.503918 8.303294 8.613143 8.447459 7.289796 9.199340 9.130637 8.003484 7.531315 9.798617 2.582601 3.139132 4.420532 4.760452 3.091967 2.537645 5.157483 0.000000 7.333722 8.424226 8.272272 7.416885 9.400917 7.633306 5.924918 3.489245 4.704173 2.177272 1.095876 8.531394 8.576696 8.435399 9.676244 9.012917 9.155534 8.373565 9.530561 9.606673 9.110487 8.943020 11.167306 3.777182 3.783185 4.870007 4.859681 2.503046 2.504424 6.185217 1.767098 0.000000 6.564752 7.797302 7.211087 6.819789 9.122789 7.109296 5.144360 2.799393 4.226102 2.182751 1.096305 8.181288 8.356356 7.220873 9.314558 8.801213 9.179262 8.020512 9.551292 9.735539 8.032460 8.762158 10.832611 3.121722 2.589227 4.764914 4.416342 2.535690 3.091377 5.444211 1.766284 1.766454 0.000000 2.933397 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8.818314 5.186608 9.164899 7.652751 1.790416 0.000000 6.243474 5.575909 7.171502 7.413855 2.746816 2.802986 5.014507 6.192014 5.543654 7.079837 8.024781 5.294343 4.179235 6.826467 2.187769 6.470282 4.613715 2.972335 6.730044 5.922888 6.657020 1.102901 3.523892 5.572583 6.962857 4.934297 6.447559 7.805342 6.596824 4.060831 7.594139 8.769704 8.668837 6.099242 7.819539 2.500074 7.348184 4.185188 7.764639 6.491042 1.797546 1.787306 0.000000 8.159731 6.750065 8.817524 9.369040 2.669861 4.755837 7.589491 9.388310 8.602736 10.539949 11.488781 6.236796 4.906586 8.418290 2.181193 7.247706 4.797250 4.050415 7.165739 6.045795 7.556886 2.823274 1.104164 8.792872 9.909060 8.233912 9.390603 11.196549 10.223070 6.603255 11.050373 12.347119 11.959855 8.096476 9.431850 3.108233 8.251548 3.973898 8.139241 6.317289 2.623827 3.195410 3.828267 0.000000 7.497276 6.032836 7.837843 8.832621 2.646491 4.330108 7.132719 8.979573 8.317953 10.286155 11.138624 5.827548 4.734845 7.287932 2.181765 6.953222 5.026905 3.783252 7.151883 6.289242 6.225507 3.524209 1.103038 8.357765 9.320660 8.173557 9.123782 10.956138 10.151180 6.167317 10.689778 12.090349 11.459286 7.102449 8.232531 2.525114 7.832408 4.527761 8.162502 6.779913 3.824821 3.853787 4.353807 1.790697 0.000000 8.372760 7.133959 8.771935 9.757048 3.395169 4.827697 7.663084 9.142094 8.636541 10.300448 11.039915 6.955200 5.757106 8.085609 2.168651 8.158383 6.028878 4.555766 8.340104 7.377108 7.197920 2.846198 1.104984 8.380474 9.620910 8.337198 9.554887 11.086636 10.031868 6.634620 10.459311 11.921620 11.478742 7.677216 9.000765 2.551983 9.072120 5.366550 9.379431 7.811884 3.198450 2.672689 3.850477 1.791598 1.791895 0.000000 4.560799 4.267505 3.452998 5.994009 5.867018 4.476737 4.805062 5.909014 5.965702 7.402498 7.808311 5.489293 5.822569 2.168328 5.937572 6.627214 7.173785 5.162845 7.836484 8.074224 1.107116 7.004277 6.647581 5.478231 5.487927 6.646596 6.614428 7.951573 7.947165 4.511442 7.536208 8.913757 7.538880 2.548587 2.526589 4.991051 6.704537 7.645485 8.737197 9.111805 7.924030 7.350806 6.799652 7.604982 6.170280 6.993690 0.000000 3.974751 3.570271 2.733220 5.151750 6.151905 4.907436 4.841520 6.353094 6.119186 7.863851 8.462204 4.824263 5.503362 2.178298 6.631010 5.685373 6.792759 5.308221 6.945995 7.426265 1.103306 7.785449 7.311233 6.215929 5.820562 6.903117 6.508836 8.189670 8.475610 4.766690 8.409450 9.548619 8.117304 3.109266 2.541594 5.875683 5.565409 7.456252 7.714100 8.469950 8.561025 8.334586 7.562329 8.124593 6.716700 7.871609 1.793067 0.000000 3.364697 2.594046 2.821412 4.834819 4.462418 3.157560 3.748741 5.538416 5.135206 7.083100 7.828374 3.723011 4.074430 2.183429 4.901716 4.894264 5.421377 3.613955 6.059123 6.280248 1.102443 6.005358 5.723992 5.251847 5.305318 5.712434 5.721661 7.534456 7.497547 3.364610 7.679366 8.910738 7.713397 2.535773 3.108775 4.161354 5.088055 5.968581 6.985002 7.321941 6.787578 6.584433 5.777471 6.536076 5.274795 6.314710 1.797075 1.789870 0.000000 0.2514121 0.1465483 0.1226205 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= 278 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16001 LenP2D= 47584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1395.24169781800 -1395.16934024541 0.072357572588 -1395.66876429852 -0.499424053110 -1394.15300505860 1.515759239923 -1395.84599738458 -1.692992325974 -1395.95604884528 -0.110051460708 -1395.96893655685 -0.012887711565 -1395.97056568295 -0.001629126098 -1395.97089732630 -0.000331643349 -1395.97091806377 -0.000020737476 -1395.97099288831 -0.000074824542 -1395.97099266037 0.000000227942 -1395.97099353999 -0.000000879616 -1395.97099366068 -0.000000120694 -1395.97099371553 -0.000000054851 -1395.97099371834 -0.000000002809 -1395.97099371864 -0.000000000294 -1395.97099371856 0.000000000078 -1395.97099371865 -0.000000000094 -1395.97099372 19 1.391231265561e+03 -7.853976005877e+03 2.777023907406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41844345e+00 1.05773104e+00 -1.60239447e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033860812 0.086819249 -0.032612412 -0.014029512 0.006781843 0.014677837 0.009954157 0.009139109 0.027266536 0.060146027 -0.109640912 0.009170128 -0.014702520 -0.010094796 0.000328167 0.052966495 0.041497669 0.002305751 -0.001190928 -0.006489869 -0.013845409 0.000517517 -0.003813367 0.002173975 0.008557069 0.005932665 -0.001136289 0.000275650 -0.001507932 -0.001147962 0.004108514 -0.000613182 -0.004296931 -0.012880526 -0.009246639 -0.010111687 0.000137727 -0.005479633 0.000917920 0.007472286 0.015183871 0.021221493 -0.003460579 0.000827476 0.003181075 0.007542699 0.001081840 0.008499500 -0.007603295 0.006567357 -0.008360919 -0.034876368 -0.033461714 -0.002533255 -0.001554222 -0.012807955 -0.002638287 -0.004054326 -0.009552300 -0.003496492 -0.013642057 0.002889784 -0.005341959 0.008163486 0.003935266 -0.006827440 -0.007330959 0.003720205 0.003143316 -0.002165391 -0.000192645 -0.002008849 -0.000114338 -0.002438347 0.000894629 0.000199125 0.001328022 0.001405461 -0.006412637 0.006496103 0.000152923 -0.000092018 0.000221662 0.001118320 -0.001281887 -0.000136030 -0.000427905 0.004528633 -0.008594553 0.010427679 -0.004800093 0.004234814 -0.002605161 0.003894060 -0.002264781 -0.005038357 0.003618507 0.002727926 0.004588155 -0.000659423 0.000537771 -0.000360538 -0.002626819 0.005506937 -0.006274104 -0.002826871 -0.000389932 -0.004466364 -0.001030041 0.002140525 0.000051616 -0.000109583 0.000066343 -0.000277082 0.000387896 -0.002305716 0.000642251 -0.002501060 -0.002692351 -0.002582254 -0.004630361 -0.004037106 -0.000630139 -0.002315291 0.005791051 -0.000564174 0.002836507 0.000683728 0.000604810 0.000552565 -0.002603793 -0.004276669 0.000881252 0.000426051 0.003874613 -0.001168957 0.006108178 -0.001400759 0.001339555 0.007583862 0.002975715 0.001885089 0.000025139 0.002531486 0.001956060 0.000109108 0.001108043 0.109640912 0.015961803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1396.01207552716 -1396.01215585936 -0.000080332202 -1396.01203820452 0.000117654836 -1396.01203247843 0.000005726099 -1396.01203942343 -0.000006945002 -1396.01203937259 0.000000050840 -1396.01203948124 -0.000000108657 -1396.01203948859 -0.000000007350 -1396.01203948916 -0.000000000567 -1396.01203948934 -0.000000000174 -1396.01203948930 0.000000000040 -1396.01203949 11 1.389701158358e+03 -7.710624377940e+03 2.706484604033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74224 1.22732 0.95419 1.02680 1.02830 0.25213 1.82731 1.83193 1.82957 0.16633 0.16426 0.16579 0.52336 0.59074 0.55499 0.30290 0.17972 0.27391 1.13237 0.85936 0.93469 0.95080 0.99579 1.18940 1.23559 0.33403 0.42868 0.47898 1.13246 0.85933 0.94212 0.94849 1.26414 0.97530 1.15329 0.49602 0.25879 0.44166 1.13272 0.85903 0.96816 1.00647 1.11267 0.98662 1.21372 0.44822 0.37516 0.49092 1.13241 0.85925 0.94992 0.91437 1.11276 1.09638 1.20234 0.28615 0.30695 0.42223 1.13246 0.85925 0.96357 0.87756 1.12835 1.18113 1.08410 0.30508 0.36620 0.40966 1.15916 0.83125 0.79903 0.82553 1.02044 1.15086 0.93689 0.35830 0.48545 0.24182 1.17433 0.81424 0.72898 0.59483 0.87619 0.87763 0.89720 0.08106 0.11765 0.15544 1.17435 0.81427 0.73154 0.62839 0.83690 0.92383 0.85742 0.11899 0.14121 0.11373 1.17430 0.81431 0.72433 0.60736 0.87454 0.88619 0.89140 0.09277 0.12697 0.14737 1.17426 0.81437 0.72501 0.68565 0.89721 0.88369 0.91841 0.18972 0.17006 0.23132 1.17447 0.81385 0.77164 0.34308 0.80976 0.87324 0.83542 0.05577 0.00709 0.05517 1.17429 0.81386 0.74901 0.47777 0.89401 0.88022 0.85202 -0.00832 -0.03894 0.09180 1.17446 0.81418 0.75090 0.60212 0.93154 0.66376 0.96933 0.12507 0.05216 0.16452 1.17452 0.81407 0.75219 0.53476 0.93927 0.71166 0.86782 0.04865 0.06687 0.05088 1.17437 0.81405 0.75535 0.54060 0.88747 0.89605 0.83905 0.16421 0.03661 0.21800 1.17441 0.81398 0.75611 0.56117 0.86715 0.91330 0.82222 0.16712 0.01854 0.22700 1.17461 0.81381 0.80359 0.25746 0.79565 0.89410 0.75345 0.04409 0.08749 0.15076 1.17445 0.81412 0.76029 0.52625 0.85454 0.93781 0.80168 0.04608 0.14011 0.14235 1.17439 0.81417 0.75341 0.52805 0.87652 0.91628 0.82032 0.14178 0.06180 0.15443 1.17423 0.81440 0.72829 0.67385 0.87575 0.91584 0.92677 0.13290 0.18411 0.21976 1.17423 0.81434 0.72739 0.68227 0.93676 0.92650 0.85480 0.23485 0.21654 0.11306 1.17423 0.81432 0.72652 0.69129 0.86588 0.92193 0.93149 0.12748 0.20287 0.22537 0.51288 0.29962 0.51239 0.28462 0.51378 0.27355 0.51081 0.24670 0.51330 0.28494 0.51376 0.29594 0.46189 0.11357 0.51084 0.28096 0.51120 0.27219 0.51062 0.27565 0.51266 0.27145 0.51460 0.26029 0.51288 0.25266 0.50716 0.21284 0.51244 0.22391 0.51451 0.24899 0.51496 0.25028 0.50806 0.27059 0.50750 0.27488 0.50921 0.24322 0.50840 0.26865 0.50881 0.25390 0.50763 0.28239 0.50711 0.29282 0.50827 0.26058 0.50763 0.23592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.358208 -0.539692 -0.471605 -0.593681 -0.282773 -0.307363 -0.808733 -0.317555 -0.340604 -0.339541 -0.689709 0.260505 0.114275 -0.248052 0.039308 -0.325774 -0.320992 0.224985 -0.197653 -0.241157 -0.645896 -0.680726 -0.681377 0.187507 0.202989 0.212664 0.242496 0.201760 0.190300 0.424540 0.208199 0.216616 0.213734 0.215889 0.225107 0.234465 0.279997 0.263654 0.236507 0.234758 0.221357 0.217615 0.247563 0.222944 0.237291 0.209989 0.200064 0.231148 0.256450 0.00000 -1.61162162e+00 1.29965123e+00 -1.63456114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0963 3.3034 -4.1546 6.7047 -140.7353 -133.4839 -147.0329 8.9678 -2.7812 2.7144 -0.3179 6.9335 -6.6155 8.9678 -2.7812 2.7144 -173.8202 -31.8786 -15.3355 -99.8009 34.4723 -57.6152 -63.3349 17.1535 11.5160 29.4760 -7528.9476 -2899.3817 -2636.4660 -315.8448 -29.7770 -227.2692 362.3366 -51.2570 437.1522 -1730.9020 -1715.5902 -923.1917 194.7085 30.8359 -104.2248 0 -1396.0120395 7.191E-9 1.47E-5 -0.2363815,5.1548601,-4.9184786,6.6673149,-2.0677496,2.0180983 C01 [X(C16H26N1O5P1)] -1.6116216 1.2996512 -1.6345611 @ 0.000035095 0.000066698 0.000009717 -0.000061732 -0.000018221 0.000026097 -0.000017453 0.000000291 -0.000046128 0.000015022 -0.000018992 0.000005523 0.000018516 -0.000000203 0.000013757 0.000004070 -0.000001129 0.000002799 0.000024955 -0.000069799 -0.000010074 -0.000009007 -0.000002201 0.000015233 -0.000010350 0.000024562 0.000002576 0.000004943 -0.000009143 -0.000003231 0.000006042 -0.000002496 0.000001533 0.000030858 0.000023493 -0.000005690 0.000001213 -0.000016232 0.000007007 0.000002919 -0.000058663 0.000007768 -0.000005524 0.000013443 -0.000000098 -0.000001315 0.000005562 -0.000001154 0.000004190 0.000030781 -0.000014046 -0.000028660 -0.000005538 -0.000012687 -0.000015363 0.000000840 -0.000011969 0.000003816 -0.000010445 0.000008951 0.000001849 -0.000003513 0.000002171 0.000004938 0.000003784 -0.000001019 -0.000003093 0.000007024 0.000005067 -0.000000051 -0.000003779 0.000000933 -0.000000206 0.000003361 -0.000010026 0.000002619 0.000000534 -0.000015338 -0.000011628 -0.000000273 0.000005591 0.000002397 -0.000002944 -0.000006706 -0.000006628 -0.000000813 -0.000000185 0.000001456 0.000029047 0.000001999 0.000004491 -0.000004986 -0.000000515 0.000000099 -0.000003218 -0.000001545 -0.000002855 -0.000007113 -0.000003585 0.000000853 0.000003975 0.000001299 0.000000951 -0.000001703 0.000006012 0.000002196 0.000000603 0.000002522 -0.000003904 -0.000001098 -0.000002013 -0.000005815 -0.000002222 0.000002578 -0.000004589 0.000000121 -0.000003122 -0.000002667 0.000002500 -0.000004290 0.000000408 0.000007016 0.000003553 -0.000001926 0.000004216 0.000004736 -0.000000213 0.000005100 0.000003648 0.000003465 0.000006401 0.000005178 0.000002842 0.000004846 0.000002342 0.000001703 0.000005350 0.000003857 0.000009507 -0.000003418 -0.000004966 0.000000415 -0.000000390 0.000003635 0.000001149 -0.000001016 0.000002307 317.1486609999998 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000180690 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H26NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1486609999998 0 1 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22761.inp" -scrdir="/scratch/" chk=000180690-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 000180690 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000498 0.000083 0.090949 0.024645 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.863983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2218.4265712642 290 668 290 92 92 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1486609999998 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.785050 0.000000 1.725085 2.649076 0.000000 1.586175 2.889174 2.727678 0.000000 5.526751 4.170813 6.343660 6.704182 0.000000 3.686710 2.897681 4.471955 5.046652 2.321368 0.000000 1.705924 2.642287 2.852077 2.812562 5.026183 2.869059 0.000000 3.752648 5.097986 4.212738 4.373045 7.061756 4.792355 2.533737 0.000000 2.804915 4.045464 3.858992 3.322521 6.126799 3.990608 1.476037 1.545786 0.000000 5.082841 6.499457 5.620714 5.383015 8.289380 6.103763 3.893882 1.545354 2.564065 0.000000 6.225055 7.655254 6.418775 6.612934 9.369095 7.142190 5.105911 2.573305 3.947351 1.544114 0.000000 2.790339 1.404982 3.996764 3.443379 3.677490 3.050760 3.327512 5.854031 4.563621 7.122651 8.419520 0.000000 3.857582 2.446333 5.022991 4.694171 2.382748 2.461384 3.842850 6.273826 5.016174 7.506245 8.789282 1.426546 0.000000 2.806691 3.308326 1.491889 4.103970 6.165589 4.244626 3.251004 4.252063 4.267612 5.734963 6.287885 4.692341 5.401867 0.000000 6.383126 5.224398 7.010455 7.706219 1.512760 2.768177 5.617299 7.262565 6.592028 8.437697 9.339617 4.992596 3.791644 6.533397 0.000000 3.410653 2.436805 4.671910 3.420365 4.826756 4.427139 4.246710 6.670198 5.279495 7.811192 9.183225 1.414029 2.467449 5.655160 6.238099 0.000000 5.090955 3.729454 6.352730 5.666141 2.780558 3.656365 5.075520 7.438319 6.088224 8.549245 9.901699 2.448905 1.422527 6.811521 4.252567 2.826756 0.000000 4.157186 2.916778 5.084412 5.340296 1.389240 1.265253 3.683276 5.860336 4.849437 7.133196 8.272136 2.549446 1.489902 5.057263 2.480806 3.840470 2.516465 0.000000 4.749615 3.721284 6.073187 4.657403 5.023074 5.166553 5.363232 7.745029 6.276566 8.784186 10.219218 2.443108 2.841111 7.005351 6.512011 1.409794 2.442438 4.327734 0.000000 5.457592 4.227273 6.798264 5.656497 4.177715 4.861396 5.721957 8.098447 6.644620 9.133885 10.561216 2.828059 2.462272 7.506214 5.657050 2.451598 1.407698 3.814546 1.416317 0.000000 3.588189 3.279781 2.505683 4.976876 5.540550 4.068385 4.097594 5.513819 5.354260 7.041871 7.625378 4.565615 5.087408 1.530754 5.881750 5.621979 6.452325 4.661938 6.879261 7.235542 0.000000 6.919582 6.018743 7.749187 8.142150 2.476610 3.296054 5.847160 7.167749 6.522126 8.123512 9.028918 5.680020 4.433103 7.329153 1.535183 6.857121 4.719859 3.197327 7.021401 6.080769 6.937100 0.000000 7.620617 6.275418 8.121067 8.941248 2.415048 4.159556 7.028254 8.737507 8.078556 9.943303 10.804336 5.983964 4.755914 7.585215 1.529565 7.135313 4.968982 3.671253 7.269257 6.300809 6.693980 2.573024 0.000000 4.165067 5.227504 4.480930 5.087482 6.637236 4.379162 2.766792 1.109070 2.180095 2.184537 2.809078 6.005945 6.225344 4.165023 6.627884 7.004433 7.424696 5.557782 8.057936 8.254232 5.260261 6.510021 8.079115 0.000000 3.550971 5.057335 3.610707 4.127797 7.529121 5.219004 2.792454 1.108729 2.177005 2.184867 2.813058 6.011714 6.619618 3.663390 7.781949 6.779441 7.866311 6.279245 7.975112 8.469540 5.078868 7.872952 9.200085 1.780799 0.000000 3.594617 4.516450 4.819017 4.077729 5.870333 3.919610 2.100216 2.184037 1.108129 2.786520 4.230530 4.748857 4.933551 5.153961 6.280623 5.471633 5.842215 4.704204 6.268376 6.446502 6.083827 5.976950 7.798750 2.544386 3.094599 0.000000 2.829869 4.285457 3.987715 2.775339 6.836180 4.811636 2.107350 2.185929 1.107101 2.811832 4.249660 4.730265 5.398261 4.720361 7.461918 5.161048 6.375229 5.511002 6.147251 6.705309 5.887382 7.419079 8.926348 3.097778 2.523801 1.777695 0.000000 5.108338 6.663384 5.726591 5.073767 8.831744 6.674923 4.179576 2.179150 2.788522 1.109017 2.180653 7.239364 7.773100 6.096192 9.137490 7.740141 8.760331 7.604129 8.698471 9.182556 7.472476 8.859139 10.649049 3.097199 2.534590 3.102216 2.579345 0.000000 5.549705 6.790975 6.310117 5.875891 8.084833 6.041352 4.160488 2.180251 2.787767 1.109513 2.181054 7.231224 7.437726 6.410947 8.178663 7.933242 8.362923 7.019490 8.769364 8.979992 7.597971 7.675290 9.698829 2.538403 3.098234 2.550174 3.137499 1.775642 0.000000 2.345560 2.573748 3.335376 3.641942 4.097067 1.867561 1.036243 3.089736 2.194232 4.454764 5.590808 3.130930 3.286558 3.404342 4.594925 4.292410 4.556811 2.812368 5.302894 5.421034 3.917424 4.848616 6.019980 2.959636 3.482150 2.426038 3.014687 4.915841 4.559975 0.000000 6.528583 7.791389 6.645292 7.146901 9.099198 6.918923 5.271504 2.841611 4.275325 2.199023 1.106477 8.573484 8.801701 6.277939 8.898449 9.474589 9.936502 8.107592 10.502690 10.725260 7.494104 8.554202 10.322783 2.625325 3.178833 4.461776 4.817217 3.107871 2.547290 5.567181 0.000000 7.157959 8.618548 7.433349 7.403037 10.261456 8.082640 6.035244 3.536708 4.762172 2.203370 1.105512 9.308516 9.663340 7.372003 10.223553 10.003679 10.708051 9.181635 10.980712 11.320570 8.722592 9.800870 11.702127 3.825624 3.827635 4.910983 4.936376 2.526685 2.528116 6.536798 1.787261 0.000000 6.153247 7.677452 6.088320 6.497360 9.770565 7.479566 5.284446 2.838770 4.273792 2.197642 1.106181 8.578098 9.086288 5.952067 9.790061 9.310280 10.272972 8.619490 10.441000 10.894221 7.363938 9.634833 11.223408 3.169937 2.626783 4.798846 4.469750 2.546094 3.107281 5.861732 1.786054 1.786785 0.000000 2.889381 3.519159 2.133102 4.284089 5.861854 3.739515 2.705102 3.396537 3.574056 4.897654 5.431519 4.789227 5.304790 1.108310 6.073938 5.875086 6.721467 4.752943 7.164443 7.532814 2.195900 6.689249 7.248294 3.141294 2.965057 4.384049 4.224383 5.404478 5.504810 2.766499 5.324720 6.529226 5.218174 0.000000 3.611830 4.315765 2.043857 4.672716 7.243671 5.313312 4.109994 4.619299 4.904651 5.982867 6.314398 5.714542 6.489838 1.103364 7.544591 6.579414 7.893107 6.156408 7.959032 8.539279 2.192652 8.331139 8.560585 4.579860 3.822300 5.871803 5.267101 6.301694 6.789133 4.383368 6.330937 7.380351 5.799946 1.799996 0.000000 5.943273 4.921934 6.356949 7.382356 2.115488 2.404586 5.158486 6.656652 6.164621 7.897598 8.685600 4.994849 4.020519 5.704647 1.105518 6.346225 4.795376 2.572543 6.846316 6.184686 5.050787 2.178754 2.192002 5.945826 7.091916 5.986422 7.096645 8.650286 7.740936 4.134303 8.198022 9.617878 9.064532 5.212479 6.663429 0.000000 3.205910 2.650576 4.330054 2.834785 5.786951 5.113733 4.383512 6.665889 5.339552 7.778592 9.117645 2.164379 3.448664 5.516244 7.147724 1.094189 3.920720 4.709765 2.189686 3.451912 5.632836 7.793990 8.071692 7.128399 6.626308 5.704548 5.044631 7.589320 8.026261 4.655633 9.506134 9.927518 9.135771 5.867215 6.318357 7.143732 0.000000 5.970230 4.604488 7.188796 6.650932 2.432748 3.890885 5.739237 7.979464 6.694549 9.050879 10.366438 3.433929 2.167785 7.488968 3.768136 3.920261 1.093592 2.699236 3.439427 2.179110 7.043863 4.109836 4.325892 7.848588 8.495429 6.321666 7.090747 9.350717 8.764743 5.084467 10.309926 11.154666 10.813235 7.308300 8.587379 4.522679 5.014117 0.000000 5.455584 4.601453 6.755456 5.077626 6.091404 6.239476 6.195076 8.490486 7.003948 9.449426 10.908414 3.433073 3.936382 7.811212 7.585887 2.169587 3.436400 5.422351 1.095351 2.183046 7.739963 8.064028 8.298850 8.898691 8.682632 7.015860 6.729240 9.253661 9.450869 6.247799 11.272084 11.623629 11.104096 8.032321 8.705889 7.939523 2.519901 4.348701 0.000000 6.527937 5.321038 7.887916 6.641971 4.822672 5.786436 6.742382 9.059236 7.585270 10.023675 11.474824 3.922672 3.451841 8.597640 6.247123 3.443480 2.172644 4.686331 2.183383 1.094639 8.295497 6.565758 6.743189 9.214088 9.479681 7.299356 7.620144 10.053266 9.798641 6.425930 11.640307 12.191726 11.854537 8.610055 9.632896 6.905316 4.360027 2.512883 2.518800 0.000000 7.494250 6.505693 8.468059 8.592390 2.725221 4.005338 6.486575 7.916173 7.128545 8.806221 9.801714 5.938022 4.586057 8.182687 2.184686 6.966489 4.531375 3.615857 6.907031 5.809396 7.776301 1.104443 2.823195 7.345813 8.664158 6.495379 7.939676 9.472967 8.285398 5.532304 9.384001 10.523810 10.451605 7.589047 9.219006 3.098412 7.972698 3.730671 7.892782 6.121684 0.000000 7.718003 6.903359 8.419212 9.004167 3.441848 4.079845 6.555313 7.596134 7.143670 8.485704 9.239763 6.687316 5.484449 7.840816 2.173993 7.908382 5.817506 4.170212 8.117380 7.182877 7.437382 1.105378 2.845306 6.819736 8.312275 6.593754 8.108950 9.311569 8.010530 5.552705 8.647855 9.986456 9.870313 7.135106 8.778796 2.543284 8.818314 5.186609 9.164900 7.652752 1.790416 0.000000 6.243474 5.575909 7.171502 7.413855 2.746815 2.802985 5.014507 6.192013 5.543654 7.079837 8.024781 5.294343 4.179235 6.826466 2.187769 6.470282 4.613715 2.972334 6.730044 5.922888 6.657020 1.102901 3.523892 5.572583 6.962857 4.934297 6.447559 7.805342 6.596825 4.060831 7.594138 8.769704 8.668838 6.099242 7.819539 2.500074 7.348184 4.185189 7.764639 6.491042 1.797546 1.787306 0.000000 8.159731 6.750064 8.817524 9.369039 2.669861 4.755836 7.589490 9.388309 8.602735 10.539948 11.488781 6.236796 4.906586 8.418289 2.181193 7.247705 4.797250 4.050414 7.165739 6.045795 7.556886 2.823274 1.104163 8.792872 9.909060 8.233912 9.390602 11.196549 10.223070 6.603255 11.050372 12.347119 11.959855 8.096475 9.431849 3.108233 8.251548 3.973898 8.139242 6.317289 2.623828 3.195410 3.828266 0.000000 7.497276 6.032836 7.837843 8.832621 2.646491 4.330107 7.132719 8.979573 8.317953 10.286155 11.138624 5.827548 4.734845 7.287932 2.181765 6.953221 5.026905 3.783253 7.151882 6.289241 6.225508 3.524209 1.103038 8.357764 9.320660 8.173556 9.123781 10.956138 10.151181 6.167317 10.689778 12.090349 11.459286 7.102449 8.232531 2.525115 7.832408 4.527761 8.162502 6.779912 3.824821 3.853788 4.353807 1.790696 0.000000 8.372760 7.133959 8.771935 9.757048 3.395169 4.827696 7.663083 9.142093 8.636541 10.300448 11.039915 6.955200 5.757106 8.085609 2.168650 8.158382 6.028878 4.555766 8.340104 7.377107 7.197921 2.846197 1.104984 8.380474 9.620910 8.337197 9.554887 11.086636 10.031868 6.634621 10.459311 11.921620 11.478742 7.677216 9.000766 2.551983 9.072119 5.366550 9.379431 7.811884 3.198449 2.672689 3.850477 1.791597 1.791895 0.000000 4.560799 4.267505 3.452998 5.994009 5.867018 4.476737 4.805061 5.909014 5.965702 7.402498 7.808311 5.489294 5.822568 2.168328 5.937572 6.627213 7.173785 5.162846 7.836484 8.074225 1.107117 7.004277 6.647582 5.478230 5.487927 6.646596 6.614428 7.951573 7.947165 4.511442 7.536208 8.913757 7.538880 2.548587 2.526589 4.991051 6.704538 7.645485 8.737197 9.111805 7.924030 7.350806 6.799652 7.604982 6.170280 6.993690 0.000000 3.974751 3.570271 2.733220 5.151750 6.151906 4.907436 4.841520 6.353093 6.119185 7.863851 8.462204 4.824263 5.503361 2.178298 6.631010 5.685373 6.792759 5.308221 6.945996 7.426265 1.103306 7.785449 7.311233 6.215928 5.820562 6.903117 6.508836 8.189669 8.475610 4.766690 8.409450 9.548619 8.117304 3.109266 2.541593 5.875683 5.565409 7.456252 7.714100 8.469950 8.561025 8.334586 7.562329 8.124592 6.716700 7.871609 1.793068 0.000000 3.364696 2.594046 2.821412 4.834819 4.462418 3.157560 3.748741 5.538415 5.135205 7.083099 7.828374 3.723012 4.074430 2.183429 4.901716 4.894264 5.421377 3.613955 6.059123 6.280248 1.102443 6.005358 5.723993 5.251846 5.305318 5.712433 5.721660 7.534456 7.497547 3.364610 7.679366 8.910738 7.713397 2.535772 3.108775 4.161354 5.088055 5.968581 6.985002 7.321941 6.787578 6.584433 5.777470 6.536076 5.274795 6.314710 1.797075 1.789870 0.000000 C16H26NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.1486609999998 AuxInfo=1/0/N:11,21,22,23,10,14,8,20,19,17,16,9,15,13,12,18,7,6,4,3,5,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1,19.1,23.4/rA:49P4OOO1OO1NCCCCC3C3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;;s7s8;s8;s10;s2;s12;s3;s5;s12;s13;s5s6s13;s16;s17s19;s14;s15;s15;s8;s8;s9;s9;s10;s10;s7;s11;s11;s11;s14;s14;s15;s16;s17;s19;s20;s22;s22;s22;s23;s23;s23;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2514121 0.1465483 0.1226205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94088 LenC2= 16001 LenP2D= 47584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1395.27826011490 -1394.94905421502 0.329205899878 -1395.51957200838 -0.570517793358 -1393.99716745095 1.522404557430 -1395.92495504546 -1.927787594517 -1395.95668407989 -0.031729034425 -1396.00561967879 -0.048935598897 -1396.01094418280 -0.005324504013 -1396.01188490219 -0.000940719387 -1396.01203995816 -0.000155055973 -1396.01204703224 -0.000007074085 -1396.01200699708 0.000040035166 -1396.01200119899 0.000005798083 -1396.01200841792 -0.000007218930 -1396.01200831795 0.000000099972 -1396.01200848485 -0.000000166893 -1396.01200849251 -0.000000007662 -1396.01200849336 -0.000000000848 -1396.01200849346 -0.000000000108 -1396.01200849352 -0.000000000057 -1396.01200849 20 1.389701195369e+03 -7.710623936834e+03 2.706484161708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565429. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.86D+02 7.71D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.52D+02 2.74D+00. 147 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 3.94D-01 5.43D-02. 147 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.60D-04 6.81D-04. 83 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.85D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.79D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 9.64D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.453 0.150 241.929 21.256 21.695 190.642 402.901 -19.745 433.751 58.735 52.739 321.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5570S 2017-09-20T14:05:39.000+02:00 -76.49954 -18.81416 -18.79238 -18.77919 -18.77392 -18.73498 -14.00171 -10.04562 -9.98357 -9.97426 -9.95003 -9.93766 -9.92996 -9.92456 -9.92372 -9.91801 -9.91532 -9.90201 -9.90147 -9.89188 -9.88940 -9.88134 -9.88117 -6.46849 -4.68557 -4.68447 -4.68381 -1.01753 -0.97009 -0.93820 -0.92907 -0.87471 -0.81801 -0.79089 -0.73860 -0.71327 -0.70302 -0.68728 -0.67889 -0.64834 -0.63906 -0.60839 -0.59028 -0.56825 -0.56400 -0.54819 -0.52338 -0.51800 -0.51080 -0.49022 -0.47841 -0.45701 -0.43943 -0.43731 -0.42543 -0.42203 -0.41598 -0.41279 -0.41136 -0.40103 -0.39530 -0.38391 -0.38135 -0.37202 -0.36970 -0.36427 -0.36141 -0.35577 -0.34716 -0.34257 -0.34008 -0.33789 -0.33014 -0.32908 -0.32414 -0.32372 -0.30996 -0.30702 -0.30499 -0.30002 -0.29052 -0.28140 -0.27971 -0.27412 -0.26773 -0.25284 -0.24540 -0.23899 -0.23588 -0.22978 -0.22168 -0.20517 -0.09249 -0.05464 -0.02936 -0.01467 0.01435 0.04571 0.05285 0.06545 0.07525 0.08238 0.08684 0.09409 0.09735 0.10098 0.10598 0.10920 0.11236 0.12072 0.12736 0.12864 0.13287 0.13785 0.13966 0.14504 0.14843 0.15167 0.15631 0.16289 0.16397 0.16528 0.16711 0.17267 0.17750 0.17842 0.18015 0.18141 0.18321 0.19191 0.19632 0.20059 0.20549 0.20671 0.21069 0.21967 0.22240 0.23079 0.23870 0.24055 0.25092 0.25519 0.25999 0.26189 0.26511 0.26784 0.27395 0.27537 0.27721 0.28079 0.29212 0.30031 0.30608 0.30796 0.31626 0.32099 0.32183 0.32931 0.33546 0.33699 0.33756 0.35069 0.35275 0.35586 0.36105 0.36161 0.37097 0.37739 0.38041 0.38956 0.39347 0.40078 0.41038 0.41515 0.41678 0.42305 0.43009 0.44513 0.44880 0.45323 0.46263 0.46365 0.47886 0.49206 0.50103 0.50272 0.51371 0.52687 0.54139 0.56271 0.56851 0.59764 0.60752 0.61220 0.63202 0.64117 0.65823 0.68116 0.69892 0.70214 0.71228 0.73731 0.75521 0.77229 0.77752 0.80074 0.80892 0.82913 0.84037 0.84741 0.85036 0.86105 0.87630 0.88857 0.90397 0.91532 0.92500 0.93781 0.94243 0.94608 0.95412 0.96421 0.97145 0.98728 0.99188 0.99597 1.00876 1.01044 1.02499 1.03130 1.04715 1.05350 1.06081 1.08069 1.08197 1.08738 1.10248 1.10741 1.10783 1.12204 1.12407 1.13744 1.14730 1.15511 1.16751 1.19006 1.19773 1.20674 1.22229 1.23842 1.25071 1.25842 1.29606 1.30928 1.34749 1.39236 1.45763 1.48658 1.58803 1.61836 1.69209 1.75194 1.79820 4.68187 4.70924 4.76249 6.28774 22.25896 22.46981 22.48265 22.49244 22.49845 22.56477 22.57280 22.58967 22.61328 22.61892 22.63424 22.64394 22.65775 22.67077 22.67441 22.76378 31.50075 41.48319 41.50142 41.51998 41.54777 41.57821 166.65241 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 P O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1.357838 -0.539673 -0.471532 -0.593600 -0.282732 -0.307264 -0.808820 -0.317496 -0.340283 -0.339638 -0.689536 0.260807 0.114155 -0.247935 0.039538 -0.325993 -0.320887 0.224887 -0.197670 -0.241141 -0.645797 -0.680961 -0.681458 0.187472 0.202950 0.212592 0.242406 0.201768 0.190300 0.424521 0.208145 0.216581 0.213692 0.215860 0.225084 0.234415 0.279998 0.263592 0.236512 0.234765 0.221411 0.217662 0.247599 0.222971 0.237301 0.210010 0.200042 0.231115 0.256424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O O N C C C C C C C C C C C C C C C C 1.357838 -0.539673 -0.471532 -0.593600 -0.282732 -0.307264 -0.384300 0.072927 0.114715 0.052430 -0.051118 0.260807 0.114155 0.193010 0.273954 -0.045995 -0.057296 0.224887 0.038843 -0.006376 0.041784 0.005711 -0.011175 0.00000 -1.45151061e+00 2.17151449e+00 -3.67256745e-01 2.49452596e+02 1.49985608e-01 2.41928506e+02 2.12560648e+01 2.16953849e+01 1.90642246e+02 -25.0388 -11.2932 -6.1100 -3.8111 -0.0011 0.0009 0.0014 12.8394 21.3291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.7733 12.5473 20.7190 26.1889 41.7273 48.1320 51.1943 59.8215 77.9307 80.7770 97.2441 107.2739 111.6091 121.9019 144.3111 170.3238 174.4509 189.7105 197.6615 204.3617 212.7728 229.8230 232.4755 235.8317 265.0643 280.5856 309.5254 339.5129 357.4491 380.4358 392.1492 398.2517 416.7026 427.2687 439.0927 459.8268 460.2529 504.0080 525.2494 562.0571 601.7922 630.7080 655.4328 684.6369 732.6634 749.9264 760.2359 768.9414 772.3988 786.2671 794.9083 803.6178 818.7725 849.2385 870.5544 883.4064 900.4503 901.2093 925.7702 931.2962 942.9347 965.0381 993.3243 1003.9011 1015.4253 1034.4017 1048.3222 1054.4614 1068.6416 1093.7917 1099.9888 1111.6764 1119.8094 1126.4389 1143.6787 1153.5473 1157.7580 1174.4704 1182.3558 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3.2603 1.4720 1.7375 2.7551 1.2148 1.2198 1.3601 1.3829 1.3389 4.3256 3.0948 3.1710 3.5341 7.2600 2.5023 2.1627 1.7218 2.5142 4.2010 1.8793 1.5327 1.7896 2.0558 1.0748 1.9591 3.2855 1.3621 3.0278 1.2839 1.1282 1.4657 1.0791 1.1130 1.5174 1.3734 1.4287 1.2350 1.3714 2.0055 2.5561 1.2248 1.2156 1.2316 2.2051 1.0620 1.0623 1.1464 1.0685 1.0543 1.1526 1.0765 1.9048 1.1492 1.0551 1.0515 1.0580 1.0831 1.0506 7.2115 7.9762 6.7965 1.0587 1.0595 1.0369 1.0605 1.0511 1.0356 1.0490 1.0359 1.0987 1.1024 1.0865 1.1054 1.1013 1.1005 1.0997 1.0966 1.0993 1.0988 1.1008 1.1004 1.1021 1.0865 1.0912 1.0948 1.0996 1.0813 0.0009 0.0004 0.0010 0.0012 0.0030 0.0025 0.0058 0.0077 0.0133 0.0160 0.0292 0.0177 0.0284 0.0395 0.0358 0.0841 0.0553 0.0760 0.0238 0.0606 0.0744 0.0429 0.0460 0.0506 0.1402 0.2042 0.3893 0.3863 0.2564 0.3878 0.3752 0.3994 0.3615 0.3899 0.4892 0.4859 0.4395 0.6884 0.7334 0.9019 1.5094 1.5145 1.5472 1.4109 0.3474 0.5006 1.1783 0.6137 0.5550 0.9045 1.9259 0.4366 0.7208 2.6067 1.4558 0.6768 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143.4229 3.8769 15.7130 19.1807 2.5964 6.3340 0.1077 2.1937 1.4121 15.6585 102.4456 107.9890 285.9705 50.4214 1.2715 11.0096 107.7561 44.2216 116.6361 27.9833 5.1906 25.6057 12.2400 8.5001 40.8452 104.9871 10.6543 362.4833 2.0790 0.3261 18.0675 0.6239 5.9248 12.0695 3.5332 1.8860 6.9449 16.0080 22.5467 17.4912 25.3854 8.7487 17.5427 19.7503 23.0853 21.9029 50.5468 1.3291 11.5486 73.5420 4.0219 39.7180 34.3872 7.0008 9.8419 4.0570 17.8577 19.7708 61.4107 124.4454 177.0679 7.2883 20.6558 39.7692 76.1056 22.6393 15.1516 34.9120 23.6613 1.7370 8.5884 4.8259 27.6677 9.4164 81.3078 59.5925 28.0191 6.6962 49.8795 14.5971 34.2349 29.1605 3.5610 15.2082 3.3660 12.2232 489.1768 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.08 0.03 -0.03 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.03 0.01 0.01 0.07 0.01 0.00 0.03 -0.01 0.01 0.05 -0.02 0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 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