Gaussian 09 GINC-KIMIK2032 CBGUSER 000126478 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,15,17,16,18,5,6,19,20,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s11;s12;s13;s14;s1s15s17;s2s16s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8072.inp" -scrdir="/scratch/" chk=000126478.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 000126478 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 41 20 42 4 5 7 8 6 9 10 11 13 12 14 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 1.361 0.9726 1.361 0.9727 1.6216 1.5555 1.5612 1.5612 1.5554 1.5612 1.5613 1.3638 1.3638 1.3636 1.364 1.0964 1.0976 1.093 1.0982 1.0956 1.0924 1.0931 1.0963 1.0976 1.0924 1.0956 1.098 1.3948 1.0817 1.3949 1.0817 1.3948 1.0822 1.3949 1.0822 1.3949 1.0867 1.3949 1.0868 1.395 1.0868 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 4 4 4 5 5 7 3 3 3 6 6 9 3 3 11 4 4 12 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 15 6 6 16 5 5 17 6 6 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 42 5 7 8 7 8 8 6 9 10 9 10 10 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 108.8948 108.9023 111.9181 111.5721 111.0654 109.4145 109.4151 103.0869 111.9138 111.59 111.0671 109.4044 109.425 103.0711 117.6556 117.662 124.6824 117.6589 117.6486 124.6925 111.4304 111.3918 113.6989 106.1649 105.9116 107.8033 110.7323 111.9607 114.1008 105.9273 106.9696 106.6753 113.6987 111.4331 111.4023 105.8997 107.8002 106.1659 114.0952 111.9575 110.741 106.6651 106.9726 105.9352 117.659 125.033 117.2867 117.6539 125.0382 117.2866 117.6665 124.5756 117.7509 117.653 124.5828 117.7574 120.0033 119.6975 120.2983 120.0104 119.3136 120.675 119.9925 119.3221 120.685 120.0002 119.6936 120.3059 119.9829 120.0207 119.9964 119.9862 120.0238 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 15 17 16 18 6 9 10 6 9 10 6 9 10 11 13 11 13 11 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 14 12 14 12 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -179.9989 -0.0239 0.0413 -179.995 -180.0 -57.0218 57.3768 -57.0186 65.9596 -179.6418 57.3877 -179.6341 -65.2354 94.1986 -85.7987 -29.9971 150.0056 -142.2549 37.7478 67.8 -173.8427 -51.7992 -167.8019 -49.4446 72.5989 -51.4566 66.9007 -171.0558 172.7458 -69.2847 52.0022 48.6977 166.6672 -72.0459 -67.6472 50.3223 171.6092 94.2049 -85.782 -30.0035 150.0095 -142.2424 37.7707 -51.7917 67.7939 -173.8389 72.6061 -167.8083 -49.4411 -171.0497 -51.4641 66.9031 51.9991 -69.2676 172.7493 -72.0515 166.6817 48.6986 171.619 50.3522 -67.6309 -179.9885 -1.7172 0.0086 178.2799 179.9937 0.9792 -0.0034 -179.0179 -179.9858 -1.7137 0.0001 178.2722 179.9949 0.9637 0.009 -179.0222 -0.0125 179.6213 -178.4198 1.214 -0.015 179.6349 -178.4231 1.2267 0.002 -179.7825 179.0852 -0.6994 -0.0032 -179.7825 179.0955 -0.6838 179.9866 0.0116 0.3551 -179.6199 179.9842 0.0206 0.3392 -179.6245 -179.9812 -0.0063 -0.1996 179.7753 -179.9749 -0.0113 -0.197 179.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12104 LenP2D= 39495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.29D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00230 0.00230 0.00230 0.00250 0.00263 0.00836 0.01557 0.01688 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02165 0.02165 0.02206 0.02208 0.02241 0.02242 0.02346 0.02352 0.02386 0.02392 0.02479 0.02515 0.04798 0.04825 0.04947 0.05180 0.05195 0.05198 0.05316 0.05348 0.05558 0.05569 0.05575 0.05580 0.05611 0.06215 0.14606 0.14808 0.15286 0.15717 0.15980 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16107 0.16296 0.17538 0.19187 0.20433 0.21918 0.22025 0.22488 0.22962 0.23975 0.24000 0.24933 0.24988 0.25000 0.26412 0.26718 0.26723 0.26768 0.27192 0.28648 0.31601 0.33872 0.33897 0.33945 0.33948 0.34090 0.34170 0.34178 0.34252 0.34464 0.34529 0.34539 0.35062 0.35182 0.35191 0.35199 0.35272 0.35729 0.35785 0.35883 0.35954 0.41644 0.42507 0.42537 0.43820 0.44953 0.46077 0.46486 0.46518 0.50492 0.50600 0.51682 0.52075 0.52745 0.52806 0.52838 0.53483 RFO step: Lambda=-2.21045842D-06. 1 2 3 0.00180121 0.00000242 0.00000000 0.00000232 0.00000070 0.00000070 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 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 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 2.66064 1.86945 2.66064 1.86944 3.08065 2.93258 2.94338 2.94346 2.93257 2.94328 2.94353 2.69056 2.68548 2.68478 2.69125 2.08402 2.08870 2.08508 2.08869 2.08412 2.08483 2.08517 2.08390 2.08874 2.08475 2.08429 2.08867 2.66166 2.06772 2.66752 2.06753 2.66742 2.06779 2.66155 2.06793 2.66765 2.06749 2.67150 2.07536 2.67171 2.07534 2.66784 2.06748 1.93254 1.93252 1.92407 1.92747 1.93228 1.91952 1.91790 1.84107 1.92413 1.92760 1.93200 1.92066 1.91688 1.84105 2.12590 2.12461 2.03268 2.12480 2.12565 2.03274 1.92506 1.91689 1.98198 1.88691 1.87329 1.87661 1.91523 1.92616 1.98265 1.88611 1.87664 1.87389 1.98236 1.92564 1.91650 1.87224 1.87729 1.88668 1.98234 1.92550 1.91558 1.87503 1.87592 1.88636 2.13538 2.09246 2.05533 2.13244 2.09340 2.05733 2.13217 2.09398 2.05701 2.13506 2.09290 2.05520 2.08836 2.11665 2.07817 2.08913 2.09135 2.10269 2.08932 2.09118 2.10268 2.08845 2.11665 2.07808 2.04513 2.14959 2.08845 2.14974 2.04489 2.08853 3.13702 0.00110 -0.00156 -3.13752 -3.12876 -1.00246 1.02995 -1.00401 1.12229 -3.12848 1.02852 -3.12836 -1.09595 1.58004 -1.56255 -0.54942 2.59118 -2.56874 0.57186 1.14273 -3.06247 -0.96068 -3.01303 -0.93504 1.16675 -0.94576 1.13223 -3.04916 3.07864 -1.12789 0.97755 0.94912 3.02577 -1.15197 -1.11924 0.95741 3.06286 1.58938 -1.55309 -0.54103 2.59969 -2.56039 0.58032 -0.96227 1.14046 -3.06491 1.16608 -3.01438 -0.93656 -3.05047 -0.94774 1.13008 0.97843 -1.12778 3.07863 -1.15030 3.02667 0.94990 3.06372 0.95751 -1.11926 -3.13849 0.01010 0.00404 -3.13055 3.13831 -0.01115 -0.00422 3.12950 -3.13799 0.00990 0.00443 -3.13086 3.13802 -0.01177 -0.00440 3.12899 -0.00022 -3.13813 3.13451 -0.00339 -0.00048 -3.13816 3.13494 -0.00274 0.00060 3.13782 -3.13328 0.00394 0.00041 3.13814 -3.13315 0.00458 -3.13973 -0.00360 -0.00174 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-0.00004 0.00009 0.00009 0.00008 -0.00009 0.00016 0.00000 -0.00004 -0.00008 0.00006 0.00008 -0.00004 0.00001 0.00016 -0.00001 0.00001 0.00024 0.00001 0.00034 -0.00004 0.00008 -0.00003 0.00009 0.00009 -0.00005 0.00009 -0.00016 0.00009 -0.00001 0.00010 -0.00017 -0.00016 0.00002 0.00092 -0.00093 -0.00002 0.00085 -0.00087 -0.00015 0.00104 -0.00086 -0.00009 0.00088 -0.00083 -0.00027 0.00040 -0.00013 -0.00016 0.00029 -0.00013 0.00000 -0.00004 0.00011 -0.00008 0.00016 -0.00017 0.00037 -0.00023 -0.00011 -0.00001 0.00010 -0.00012 0.00011 0.00002 -0.00006 0.00020 -0.00017 -0.00011 -0.00010 -0.00022 0.00037 -0.00014 0.00009 0.00001 0.00005 -0.00015 0.00010 0.00010 -0.00004 -0.00006 0.00013 -0.00002 -0.00010 0.00007 -0.00011 0.00004 -0.00001 0.00019 -0.00019 -0.00006 -0.00007 0.00013 -0.00007 -0.00007 0.00014 0.00000 0.00017 -0.00017 -0.00021 0.00018 0.00003 0.00011 -0.00013 0.00002 -0.00024 -0.00030 0.00022 0.00019 -0.00010 0.00038 -0.00053 0.00051 0.00099 0.00008 -0.00056 -0.00008 -0.00099 -0.00013 0.00032 -0.00129 -0.00084 -0.00072 -0.00027 -0.00264 -0.00275 -0.00293 -0.00202 -0.00213 -0.00231 -0.00151 -0.00163 -0.00180 -0.00296 -0.00289 -0.00328 -0.00294 -0.00287 -0.00326 -0.00287 -0.00279 -0.00318 -0.00046 0.00011 -0.00161 -0.00104 -0.00106 -0.00049 -0.00226 -0.00191 -0.00207 -0.00182 -0.00147 -0.00163 -0.00130 -0.00095 -0.00111 -0.00349 -0.00308 -0.00319 -0.00332 -0.00292 -0.00302 -0.00320 -0.00279 -0.00290 0.00025 0.00052 -0.00017 0.00010 -0.00027 -0.00002 0.00016 0.00041 0.00030 0.00057 -0.00024 0.00003 -0.00028 -0.00010 0.00026 0.00043 0.00009 0.00019 -0.00017 -0.00008 0.00008 0.00024 -0.00018 -0.00003 -0.00006 -0.00016 -0.00031 -0.00040 -0.00013 -0.00019 -0.00029 -0.00036 -0.00005 0.00001 -0.00014 -0.00008 0.00002 0.00006 -0.00013 -0.00009 0.00004 -0.00002 0.00013 0.00007 -0.00001 -0.00004 0.00005 0.00002 2.66082 1.86948 2.66083 1.86946 3.08292 2.93225 2.94328 2.94308 2.93221 2.94314 2.94321 2.69085 2.68524 2.68474 2.69133 2.08411 2.08878 2.08499 2.08885 2.08412 2.08479 2.08509 2.08396 2.08882 2.08471 2.08429 2.08883 2.66165 2.06773 2.66776 2.06755 2.66776 2.06775 2.66163 2.06790 2.66774 2.06759 2.67144 2.07544 2.67155 2.07543 2.66783 2.06758 1.93237 1.93236 1.92409 1.92839 1.93136 1.91951 1.91874 1.84021 1.92398 1.92864 1.93113 1.92057 1.91775 1.84022 2.12563 2.12501 2.03255 2.12463 2.12594 2.03261 1.92506 1.91685 1.98210 1.88683 1.87345 1.87644 1.91559 1.92594 1.98255 1.88610 1.87674 1.87377 1.98247 1.92566 1.91644 1.87244 1.87712 1.88656 1.98224 1.92528 1.91594 1.87489 1.87600 1.88637 2.13543 2.09231 2.05543 2.13254 2.09336 2.05726 2.13229 2.09396 2.05691 2.13513 2.09279 2.05524 2.08835 2.11685 2.07798 2.08907 2.09129 2.10282 2.08926 2.09111 2.10282 2.08845 2.11682 2.07791 2.04492 2.14977 2.08848 2.14985 2.04476 2.08855 3.13679 0.00081 -0.00134 -3.13733 -3.12886 -1.00208 1.02943 -1.00351 1.12327 -3.12841 1.02796 -3.12844 -1.09694 1.57991 -1.56223 -0.55070 2.59035 -2.56946 0.57159 1.14009 -3.06522 -0.96360 -3.01504 -0.93717 1.16445 -0.94727 1.13060 -3.05096 3.07568 -1.13078 0.97427 0.94618 3.02291 -1.15523 -1.12211 0.95462 3.05967 1.58892 -1.55298 -0.54263 2.59865 -2.56145 0.57983 -0.96453 1.13855 -3.06698 1.16426 -3.01584 -0.93819 -3.05176 -0.94869 1.12897 0.97494 -1.13087 3.07545 -1.15362 3.02376 0.94688 3.06052 0.95472 -1.12216 -3.13824 0.01062 0.00387 -3.13046 3.13804 -0.01117 -0.00407 3.12991 -3.13770 0.01047 0.00419 -3.13083 3.13775 -0.01187 -0.00414 3.12942 -0.00013 -3.13794 3.13434 -0.00347 -0.00040 -3.13793 3.13475 -0.00277 0.00054 3.13767 -3.13359 0.00354 0.00028 3.13795 -3.13344 0.00422 -3.13978 -0.00359 -0.00188 3.13431 -3.13952 -0.00366 -0.00202 3.13384 3.13924 0.00340 0.00214 -3.13370 3.13991 0.00371 0.00216 -3.13404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000070 0.009304 0.001801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612027e-06 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 41 20 42 4 5 7 8 6 9 10 11 13 12 14 21 22 23 24 25 26 27 28 29 30 31 32 15 33 16 34 17 35 18 36 19 37 20 38 19 39 20 40 1.4079 0.9893 1.408 0.9893 1.6302 1.5519 1.5576 1.5576 1.5519 1.5575 1.5576 1.4238 1.4211 1.4207 1.4241 1.1028 1.1053 1.1034 1.1053 1.1029 1.1032 1.1034 1.1028 1.1053 1.1032 1.103 1.1053 1.4085 1.0942 1.4116 1.0941 1.4115 1.0942 1.4084 1.0943 1.4117 1.0941 1.4137 1.0982 1.4138 1.0982 1.4118 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 20 4 4 4 5 5 7 3 3 3 6 6 9 3 3 11 4 4 12 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 15 6 6 16 5 5 17 6 6 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 41 42 5 7 8 7 8 8 6 9 10 9 10 10 11 13 13 12 14 14 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 15 17 17 16 18 18 110.7264 110.7252 110.241 110.4362 110.7117 109.9806 109.8873 105.4858 110.2446 110.4434 110.6953 110.0456 109.8291 105.4845 121.805 121.7309 116.4641 121.742 121.7907 116.4672 110.2979 109.8295 113.5594 108.1118 107.3314 107.5221 109.7345 110.361 113.5977 108.0662 107.5237 107.3658 113.5807 110.331 109.8074 107.2713 107.561 108.0985 113.5797 110.323 109.7545 107.4311 107.4821 108.0806 122.3483 119.8889 117.7616 122.1799 119.9429 117.8762 122.1641 119.9765 117.858 122.3298 119.9146 117.7541 119.6541 121.2754 119.0702 119.6986 119.8258 120.4752 119.7093 119.8158 120.4744 119.6594 121.2752 119.065 117.1773 123.1626 119.6594 123.1713 117.1637 119.6642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-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 41 41 42 42 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 9 9 10 10 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 9 9 9 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 33 33 6 6 34 34 5 5 35 35 6 6 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 15 17 16 18 6 9 10 6 9 10 6 9 10 11 13 11 13 11 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 14 12 14 12 14 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 179.7382 0.0633 -0.0895 -179.7666 -179.2648 -57.4367 59.0119 -57.5257 64.3024 -179.249 58.93 -179.2419 -62.7933 90.5296 -89.5273 -31.4792 148.4639 -147.1781 32.765 65.4736 -175.4666 -55.0427 -172.6337 -53.5738 66.85 -54.1878 64.872 -174.7041 176.3933 -64.6234 56.0096 54.3806 173.364 -66.003 -64.1276 54.8557 175.4887 91.0648 -88.9854 -30.9986 148.9512 -146.6998 33.25 -55.134 65.3435 -175.6063 66.8114 -172.7111 -53.6609 -174.7789 -54.3014 64.7488 56.06 -64.6171 176.3927 -65.9072 173.4156 54.4254 175.5384 54.8612 -64.129 -179.8224 0.5785 0.2317 -179.3675 179.812 -0.6389 -0.242 179.3071 -179.7938 0.567 0.2539 -179.3853 179.7955 -0.6744 -0.2523 179.2779 -0.0129 -179.8016 179.5944 -0.1943 -0.0277 -179.8035 179.6186 -0.1572 0.0344 179.7841 -179.5238 0.2259 0.0235 179.8022 -179.5163 0.2624 -179.8931 -0.2062 -0.0997 179.5872 -179.8826 -0.2132 -0.1083 179.5611 179.8631 0.1959 0.1151 -179.5521 179.904 0.215 0.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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10.916824 4.420696 5.211959 2.868843 6.711403 5.164993 5.164584 5.147089 5.181027 2.438055 7.534183 2.443229 7.546572 1.411661 8.906817 1.413805 8.915075 0.000000 10.916501 1.407951 5.211647 4.420594 6.711139 2.868748 5.149696 5.177867 5.168061 5.161762 7.535860 2.443043 7.544481 2.438155 8.906077 1.413695 8.915588 1.411758 9.526257 0.000000 7.588250 5.469719 2.198631 2.896281 3.505993 2.730262 1.102816 2.656484 3.587689 4.314049 4.027120 2.738861 4.682960 3.589830 5.410794 3.595265 5.921518 4.285142 6.226279 4.286834 0.000000 6.287742 7.237277 2.194468 3.583296 2.733605 4.086962 1.105293 2.742938 4.096391 4.806110 2.970257 4.339517 3.879486 4.968600 4.186627 5.348819 4.881294 5.874630 5.008383 6.039891 1.787664 0.000000 6.499256 6.715380 2.239934 2.860002 2.895744 3.361071 1.103378 3.482701 2.782256 4.318536 2.805961 3.279215 4.302612 4.607969 4.145927 4.454793 5.286163 5.515300 5.223339 5.452139 1.777252 1.781423 0.000000 6.324872 7.230427 2.193272 3.586221 2.736574 4.098461 2.734872 1.105285 4.801771 4.100768 3.870125 5.007978 2.992454 4.322707 4.875522 5.914381 4.206796 5.339451 5.015666 6.057411 3.019687 2.532817 3.782378 0.000000 7.611966 5.466738 2.199514 2.895272 3.506179 2.745786 2.663041 1.102871 4.321047 3.563170 4.683507 3.652017 4.027268 2.701454 5.920741 4.346944 5.412993 3.576833 6.227263 4.314382 2.362672 3.039642 3.683044 1.787185 0.000000 6.537660 6.729823 2.240336 2.873732 2.887585 3.404258 3.483334 1.103243 4.319826 2.783012 4.295805 4.667106 2.793165 3.312845 5.276630 5.582444 4.134578 4.498648 5.212980 5.512017 3.681488 3.786541 4.401844 1.781326 1.777580 0.000000 6.664260 6.553480 2.861157 2.240184 3.361140 2.896928 2.783279 4.319549 1.103427 3.482922 3.274350 2.804692 4.609279 4.307494 4.448438 4.148340 5.515959 5.290697 5.448828 5.227833 3.218816 3.723100 2.101461 5.001437 4.552603 4.880827 0.000000 5.436216 7.614114 2.895707 2.198957 2.728547 3.506967 3.586284 4.313911 1.102750 2.657865 2.728435 4.023325 3.593335 4.689127 3.585864 5.410794 4.287261 5.925782 4.283265 6.228963 4.283125 4.369138 3.216445 4.999741 4.876696 4.534766 1.776553 0.000000 7.209029 6.323019 3.583265 2.194148 4.085595 2.735189 4.097204 4.806097 1.105311 2.741468 4.331667 2.964734 4.971380 3.888423 5.340185 4.185892 5.876846 4.889211 6.036500 5.013102 4.371866 5.119135 3.723054 5.715569 5.006483 5.012850 1.781920 1.787475 0.000000 6.784639 6.481828 2.873528 2.240119 3.405691 2.885455 4.319567 2.782989 3.483169 1.103204 4.667441 4.289817 3.319450 2.793140 5.583850 5.270741 4.507232 4.130713 5.517858 5.206897 4.534070 5.013366 4.879798 3.740361 3.182060 2.115063 4.401976 3.682840 3.784962 0.000000 5.503485 7.586951 2.894408 2.199127 2.745503 3.505358 4.320167 3.562683 2.662505 1.102957 3.647516 4.677684 2.709368 4.031044 4.344297 5.916984 3.584735 5.413230 4.317483 6.224960 4.876193 5.005336 4.551108 4.357645 4.248164 3.182131 3.682931 2.363594 3.037502 1.778362 0.000000 7.260188 6.293823 3.586213 2.193558 4.098805 2.736107 4.801936 4.100904 2.735150 1.105277 5.003907 3.861881 4.329625 3.000188 5.911015 4.869107 5.347300 4.210220 6.060128 5.013284 5.000563 5.715818 5.000591 5.129280 4.358416 3.740218 3.782542 3.021635 2.531523 1.780814 1.787411 0.000000 4.554225 8.600830 2.811416 3.558666 2.185652 4.719827 2.605284 4.189889 3.099470 4.530897 1.094193 4.985373 3.421130 5.946509 2.148680 6.313173 3.901928 7.102339 3.415349 7.260674 3.655908 2.712176 2.107646 4.287530 4.861651 4.849530 2.732079 2.751473 4.136319 5.189358 4.236656 5.313392 0.000000 8.562035 4.629503 3.564133 2.807975 4.722929 2.183394 3.112243 4.537337 2.598219 4.182810 4.987238 1.094092 5.947860 3.421893 6.311375 2.152634 7.103799 3.905430 7.259701 3.420748 2.768678 4.150337 2.743250 5.322250 4.244943 5.192110 2.104480 3.649527 2.700669 4.843841 4.854720 4.276663 4.409451 0.000000 4.629401 8.587466 2.808765 3.540177 2.184202 4.722215 4.196966 2.614333 4.484421 3.080113 3.422148 5.953590 1.094228 4.994312 3.905709 7.119148 2.152499 6.328585 3.420896 7.279786 4.863223 4.307860 4.855222 2.752081 3.658902 2.096723 5.137358 4.172378 5.275023 2.758079 2.692483 4.117004 4.345478 6.192467 0.000000 8.626662 4.554099 3.534585 2.811977 4.718925 2.186346 4.477932 3.067732 4.203674 2.621477 5.952113 3.421356 4.992333 1.094302 7.117700 3.902254 6.330484 2.148634 7.281049 3.415485 4.164526 5.267304 5.133092 4.103411 2.677927 2.745349 4.859841 4.870332 4.318429 2.098663 3.664773 2.765704 6.189148 4.345388 4.411793 0.000000 2.603235 10.987855 4.786726 5.517845 3.474032 6.912012 4.947915 5.932195 4.966676 5.976546 2.186514 7.349809 3.905934 8.039958 1.094070 8.720119 3.429004 9.312730 2.165783 9.616740 6.041949 4.777339 4.586484 5.816931 6.835658 6.320617 4.858379 4.145794 5.864175 6.584463 5.261425 6.753003 2.486369 6.781494 4.999594 8.065120 0.000000 10.942684 2.750834 5.510738 4.774417 6.901796 3.466021 4.962050 5.975444 4.929686 5.919743 7.336427 2.177333 8.029957 3.906538 8.702782 1.098232 9.302597 3.442168 9.602033 2.186198 4.146941 5.862720 4.848316 6.753728 5.264811 6.581790 4.567331 6.023325 4.758144 6.311198 6.821494 5.802788 6.764986 2.469410 8.059485 5.000455 9.197257 0.000000 2.750755 10.962480 4.774436 5.494624 3.466120 6.900705 5.930887 4.935992 5.920416 4.958122 3.906294 8.024557 2.177171 7.350566 3.442103 9.305895 1.098220 8.723149 2.186279 9.616686 6.827860 5.823067 6.326927 4.789400 6.027690 4.554117 6.511150 5.190823 6.705812 4.892944 4.114150 5.848909 5.000118 8.042551 2.468948 6.785310 4.340108 10.172711 0.000000 11.007120 2.602963 5.501618 4.786787 6.910733 3.474168 5.921372 4.963084 5.943487 4.954722 8.034366 3.905764 7.363858 2.186456 9.315922 3.428976 8.740515 1.094065 9.631548 2.165810 5.187809 6.706474 6.511737 5.851385 4.115220 4.901224 6.335080 6.842697 5.838350 4.571994 6.046598 4.811468 8.048098 4.999311 6.801900 2.486234 10.191906 4.340073 9.225932 0.000000 0.989268 12.731863 6.279890 7.005151 4.745998 8.519473 7.111066 6.814122 6.960847 6.694002 4.420663 9.432373 3.944215 9.233235 3.245080 10.801694 2.544575 10.624002 1.986665 11.344242 8.155057 6.885782 7.208112 6.580361 7.911132 6.668862 7.350166 6.019187 7.750177 6.908865 5.719488 7.499573 5.360659 9.196973 4.643221 8.824613 3.574116 11.534647 2.391704 11.254534 0.000000 12.724844 0.989263 7.009586 6.279878 8.519495 4.745959 6.670348 7.001427 6.815374 7.105203 9.217503 3.944305 9.444783 4.420718 10.607687 2.544652 10.809999 3.245041 11.339393 1.986649 5.703775 7.486924 6.844486 7.781979 6.066344 7.420552 6.684627 7.911560 6.569939 7.190438 8.152069 6.883364 8.797005 4.643588 9.222880 5.360663 11.229000 2.391862 11.550497 3.573866 13.206686 0.000000 1.0690687 0.1501086 0.1457445 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= 226 226 229 232 232 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12049 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.90D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 228 228 229 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.931165255561 -848.063034465495 -0.131869209934 -848.334657638010 -0.271623172515 -848.353056559477 -0.018398921467 -848.380783336675 -0.027726777198 -848.381659737825 -0.000876401151 -848.381697962224 -0.000038224399 -848.381711067579 -0.000013105355 -848.381567631943 0.000143435636 -848.381568257837 -0.000000625895 -848.381568235093 0.000000022744 -848.381568671363 -0.000000436270 -848.381568683959 -0.000000012596 -848.381568684248 -0.000000000289 -848.381568684408 -0.000000000160 -848.381568684360 0.000000000048 -848.381568684 16 8.453842473529e+02 -5.086207148328e+03 1.837067579733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70092906e-02 -5.45145736e-03 -8.76528889e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030007747 -0.016239195 -0.004433686 0.029720384 0.016358626 0.006831296 0.008146277 -0.000011140 0.011700107 -0.008155113 -0.000466543 -0.011807403 0.089505275 0.000261758 0.013569374 -0.089513608 -0.001302286 -0.013710110 0.005566398 0.000682000 -0.003905167 0.000603335 -0.000468605 -0.000761692 -0.005683583 0.000572506 0.003971439 -0.000529294 -0.000452379 0.000904216 -0.035631905 -0.021092736 -0.007832307 0.033610498 -0.023395029 0.007212546 -0.032473308 0.023171272 -0.009010767 0.034890338 0.020797848 0.009343105 -0.009334289 -0.017935286 -0.000723000 -0.000899529 -0.013297968 -0.000876958 0.001753084 0.013863451 -0.000879321 0.008111252 0.018596691 0.003062100 0.015039099 0.001712981 0.003157199 -0.015037835 -0.002244251 -0.003398754 0.005837459 0.002459729 -0.000623197 -0.005474321 0.001132380 0.002045087 -0.001797110 -0.006788640 -0.003673299 -0.005419809 -0.001306135 0.002462605 0.006010908 -0.002160130 -0.001055792 -0.000956411 0.006663201 -0.004376394 0.001721633 -0.006725525 0.003638147 -0.005875771 0.002363150 0.000628362 0.005475715 0.001198931 -0.002081945 0.001042581 0.006669115 0.004378014 -0.006028649 -0.002287579 0.001018837 0.005485689 -0.001251537 -0.002495916 0.006768688 -0.002436395 0.002662685 -0.007349559 -0.002310843 -0.002740798 0.006748884 0.002647484 0.002167334 -0.006205220 0.002817164 -0.002051718 -0.006081150 -0.003011299 -0.000808809 0.006095635 -0.006683360 0.000547310 -0.005894019 0.006709072 -0.001513672 0.005988929 0.003075269 0.001267532 -0.010048157 0.012164001 -0.002821595 0.010274324 -0.012049767 0.001015006 0.089513608 0.015288934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.415121679825 -848.415338721515 -0.000217041691 -848.415336396585 0.000002324930 -848.415315346509 0.000021050076 -848.415316096385 -0.000000749876 -848.415315868417 0.000000227968 -848.415316306830 -0.000000438413 -848.415316314994 -0.000000008164 -848.415316315831 -0.000000000838 -848.415316315965 -0.000000000134 -848.415316315969 -0.000000000004 -848.415316316 11 8.439940031277e+02 -5.033883972199e+03 1.811724432092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790733 -18.790725 -9.964547 -9.964541 -9.919378 -9.919341 -9.906876 -9.906839 -9.905570 -9.905548 -9.903255 -9.903144 -9.901306 -9.901207 -9.899861 -9.899831 -9.876574 -9.876528 -9.876450 -9.876442 -0.967518 -0.967513 -0.783212 -0.773611 -0.742246 -0.696870 -0.677681 -0.676514 -0.656903 -0.653185 -0.622175 -0.599794 -0.565180 -0.564099 -0.552058 -0.544992 -0.520809 -0.491447 -0.491261 -0.481566 -0.429972 -0.423310 -0.420111 -0.411113 -0.403317 -0.398314 -0.395237 -0.375999 -0.374886 -0.363970 -0.361141 -0.354016 -0.350537 -0.349469 -0.341185 -0.331874 -0.328683 -0.325562 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-0.29157 0.22045 1.17424 0.81421 0.72186 0.72884 0.92782 0.88374 0.89674 0.24709 0.16625 0.21311 1.17424 0.81421 0.72185 0.72897 0.92829 0.88326 0.89689 0.24850 0.16596 0.21248 1.17424 0.81421 0.72187 0.72929 0.92808 0.88383 0.89654 0.24824 0.16626 0.21222 1.17424 0.81421 0.72185 0.72850 0.92798 0.88323 0.89708 0.24703 0.16604 0.21350 1.17438 0.81399 0.75149 0.55477 0.91666 0.93601 0.76170 0.02016 0.15735 0.23610 1.17438 0.81398 0.75149 0.55286 0.91256 0.93732 0.76508 0.01661 0.16288 0.23138 1.17438 0.81398 0.75158 0.55099 0.91241 0.93755 0.76484 0.01751 0.16325 0.23143 1.17438 0.81399 0.75157 0.55296 0.91644 0.93620 0.76158 0.02134 0.15795 0.23606 1.17433 0.81408 0.74602 0.55928 0.92102 0.91968 0.79278 0.10769 0.12142 0.25047 1.17431 0.81411 0.74068 0.55473 0.91813 0.90694 0.81313 0.15028 0.09224 0.28135 1.17431 0.81411 0.74067 0.55494 0.91830 0.90662 0.81328 0.15080 0.09037 0.28269 1.17433 0.81408 0.74602 0.55944 0.92126 0.91910 0.79313 0.10814 0.12007 0.25130 1.17447 0.81403 0.77492 0.32845 0.75483 0.96647 0.80508 -0.00976 -0.08674 0.19147 1.17447 0.81403 0.77492 0.32853 0.75475 0.96663 0.80500 -0.00953 -0.08712 0.19154 0.51211 0.24550 0.51017 0.26396 0.51587 0.28553 0.51014 0.26455 0.51219 0.24210 0.51599 0.28518 0.51591 0.28608 0.51203 0.24337 0.51023 0.26455 0.51593 0.28456 0.51227 0.24427 0.51008 0.26407 0.51833 0.26197 0.51824 0.26375 0.51820 0.26426 0.51831 0.26238 0.51214 0.23924 0.51407 0.26877 0.51408 0.26873 0.51215 0.23914 0.48540 0.16219 0.48540 0.16220 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436235 -0.436246 0.179673 0.179460 0.419612 0.419998 -0.773920 -0.774662 -0.774789 -0.773674 -0.322596 -0.318549 -0.317920 -0.322469 -0.406782 -0.445880 -0.446097 -0.406880 0.286766 0.286766 0.242395 0.225877 0.198605 0.225307 0.245708 0.198834 0.198008 0.244600 0.225218 0.199513 0.243458 0.225855 0.219694 0.218012 0.217539 0.219312 0.248618 0.217164 0.217188 0.248709 0.352408 0.352400 0.00000 -3.43625570e-03 1.04711679e-03 -1.98171954e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0087 0.0027 -0.0504 0.0512 -119.2148 -108.2165 -125.9722 -22.3966 2.3208 -1.8131 -1.4136 9.5847 -8.1710 -22.3966 2.3208 -1.8131 -1.5706 0.1346 0.9625 1.1845 0.1032 -2.2289 -0.4997 0.2557 0.3725 1.2600 -7580.5007 -911.1120 -689.6848 -1025.2088 78.0218 11.1816 -1.2160 -44.2837 -1.6833 -1251.7176 -1548.5799 -300.8648 -82.9334 -1.6004 0.2773 0 -848.4153163 9.308E-9 6.734E-5 -1.0509978,7.1259612,-6.0749634,-16.6513275,1.7254937,-1.347989 C01 [X(C18H22O2)] -0.0034363 0.0010471 -0.0198172 @ -0.000034049 -0.000052887 -0.000009046 0.000036943 0.000038983 0.000008304 -0.000199695 0.000052658 0.000314485 0.000197159 0.000055433 -0.000314703 0.000038855 0.000177907 0.000012063 -0.000049625 -0.000034509 -0.000015518 -0.000054928 0.000117109 0.000073126 0.000068029 -0.000180142 0.000006688 0.000062004 0.000121897 -0.000074908 -0.000070153 -0.000167576 -0.000017853 -0.000050935 -0.000063075 -0.000008999 -0.000091537 0.000038677 -0.000010772 0.000111224 -0.000120028 0.000065385 0.000022665 -0.000021230 -0.000027421 0.000004722 -0.000029384 0.000001061 0.000080441 0.000015135 0.000025574 -0.000119049 -0.000043959 -0.000036804 0.000029672 0.000000048 0.000011383 0.000039211 0.000092254 0.000009978 -0.000035518 -0.000017964 -0.000008926 0.000033572 0.000013367 0.000016049 -0.000006695 -0.000005181 0.000028229 -0.000045310 0.000035140 0.000060772 -0.000022712 0.000022343 0.000045993 0.000003036 -0.000004686 0.000005681 0.000031190 -0.000028084 -0.000000484 0.000048281 0.000032465 -0.000057024 -0.000016824 0.000015604 -0.000022625 0.000007100 -0.000002900 -0.000027701 -0.000034831 -0.000028712 -0.000003350 -0.000006183 -0.000003037 -0.000006743 0.000024629 0.000024428 -0.000041968 0.000013388 -0.000000143 0.000017695 -0.000001124 -0.000006239 -0.000013147 -0.000031199 -0.000022158 -0.000017490 0.000020354 -0.000024793 0.000014829 -0.000035289 -0.000019026 -0.000003289 0.000020061 -0.000038233 -0.000002268 -0.000020594 0.000039854 0.000002399 0.000032821 0.000020669 0.000001710 -0.000009791 0.000020922 0.000006409 0.000010682 -0.000020945 -0.000006774 248.19139999999987 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,15,17,16,18,5,6,19,20,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s11;s12;s13;s14;s1s15s17;s2s16s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000126478 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,15,17,16,18,5,6,19,20,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s11;s12;s13;s14;s1s15s17;s2s16s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8684.inp" -scrdir="/scratch/" chk=000126478-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 000126478 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000383 0.000079 0.066611 0.026738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.717920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.7502567659 244 568 244 73 73 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 42 42 42 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 0 248.19139999999987 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,15,17,16,18,5,6,19,20,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s11;s12;s13;s14;s1s15s17;s2s16s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.311045 0.000000 5.827202 6.568907 0.000000 6.569814 5.827093 1.630208 0.000000 4.275535 8.086709 1.551856 2.610812 0.000000 8.087124 4.275435 2.610865 1.551851 3.973855 0.000000 6.511852 6.414709 1.557570 2.618543 2.546794 3.052522 0.000000 6.539207 6.415661 1.557610 2.622938 2.545372 3.072611 2.479455 0.000000 6.384662 6.543194 2.618613 1.557515 3.051660 2.547754 3.130615 3.991357 0.000000 6.448383 6.508727 2.622709 1.557647 3.073072 2.544491 3.991199 3.125068 2.479420 0.000000 3.701957 8.910390 2.600840 3.471756 1.423783 4.828234 2.935970 3.822167 3.281285 4.117059 0.000000 8.888346 3.754526 3.473733 2.597405 4.828690 1.420722 3.287936 4.119640 2.932013 3.816015 5.384463 0.000000 3.754592 8.901600 2.597590 3.459497 1.421095 4.827836 3.825822 2.938155 4.074522 3.285269 2.418679 5.904995 0.000000 8.924024 3.701899 3.457499 2.600969 4.827305 1.424147 4.072066 3.279029 3.831934 2.942346 5.905660 2.418713 5.390709 0.000000 2.406390 10.290203 3.907117 4.704475 2.481335 6.145026 4.311913 4.964013 4.388789 5.060711 1.408489 6.743399 2.811917 7.177253 0.000000 10.273004 2.481722 4.707072 3.905925 6.147051 2.479352 4.395753 5.062457 4.311959 4.959508 6.746325 1.411589 7.177469 2.808378 8.122106 0.000000 2.481715 10.284799 3.905955 4.696492 2.479446 6.146369 4.968000 4.314795 5.016108 4.404503 2.808146 7.171700 1.411539 6.757457 2.442715 8.489116 0.000000 10.301743 2.406300 4.693581 3.907076 6.144071 2.481382 5.014145 4.397434 4.972656 4.315118 7.171329 2.811753 6.754336 1.408432 8.487127 2.442763 8.136375 0.000000 1.407949 10.916824 4.420695 5.211958 2.868843 6.711403 5.164993 5.164584 5.147089 5.181027 2.438054 7.534182 2.443229 7.546572 1.411661 8.906816 1.413805 8.915075 0.000000 10.916500 1.407951 5.211648 4.420594 6.711139 2.868748 5.149695 5.177866 5.168061 5.161761 7.535860 2.443043 7.544482 2.438155 8.906077 1.413695 8.915588 1.411758 9.526257 0.000000 7.588250 5.469719 2.198631 2.896281 3.505992 2.730262 1.102816 2.656484 3.587689 4.314049 4.027120 2.738861 4.682960 3.589830 5.410794 3.595264 5.921518 4.285141 6.226279 4.286834 0.000000 6.287742 7.237277 2.194468 3.583296 2.733604 4.086962 1.105294 2.742938 4.096390 4.806110 2.970256 4.339517 3.879486 4.968600 4.186626 5.348818 4.881294 5.874630 5.008383 6.039891 1.787664 0.000000 6.499255 6.715381 2.239934 2.860003 2.895744 3.361071 1.103378 3.482701 2.782257 4.318536 2.805961 3.279215 4.302612 4.607970 4.145926 4.454794 5.286162 5.515301 5.223339 5.452139 1.777252 1.781422 0.000000 6.324871 7.230427 2.193273 3.586221 2.736573 4.098462 2.734872 1.105286 4.801771 4.100768 3.870125 5.007978 2.992455 4.322707 4.875522 5.914381 4.206796 5.339452 5.015666 6.057411 3.019688 2.532817 3.782378 0.000000 7.611965 5.466738 2.199514 2.895272 3.506178 2.745786 2.663041 1.102870 4.321046 3.563170 4.683506 3.652016 4.027268 2.701454 5.920740 4.346943 5.412993 3.576833 6.227263 4.314382 2.362671 3.039642 3.683044 1.787185 0.000000 6.537659 6.729824 2.240336 2.873732 2.887585 3.404259 3.483335 1.103243 4.319826 2.783013 4.295804 4.667106 2.793165 3.312845 5.276630 5.582443 4.134578 4.498648 5.212980 5.512017 3.681488 3.786541 4.401844 1.781326 1.777580 0.000000 6.664259 6.553481 2.861157 2.240184 3.361140 2.896928 2.783278 4.319549 1.103427 3.482921 3.274350 2.804692 4.609278 4.307494 4.448438 4.148340 5.515958 5.290697 5.448827 5.227833 3.218816 3.723100 2.101462 5.001437 4.552602 4.880827 0.000000 5.436216 7.614114 2.895707 2.198957 2.728547 3.506966 3.586283 4.313911 1.102750 2.657864 2.728435 4.023324 3.593335 4.689127 3.585864 5.410794 4.287261 5.925782 4.283265 6.228962 4.283125 4.369138 3.216446 4.999741 4.876695 4.534765 1.776552 0.000000 7.209030 6.323019 3.583266 2.194149 4.085595 2.735189 4.097204 4.806097 1.105312 2.741468 4.331668 2.964734 4.971380 3.888423 5.340186 4.185892 5.876846 4.889211 6.036500 5.013102 4.371866 5.119135 3.723055 5.715570 5.006483 5.012851 1.781921 1.787476 0.000000 6.784639 6.481828 2.873528 2.240119 3.405691 2.885455 4.319567 2.782989 3.483169 1.103204 4.667441 4.289816 3.319450 2.793140 5.583851 5.270740 4.507232 4.130712 5.517858 5.206897 4.534069 5.013366 4.879799 3.740361 3.182060 2.115063 4.401975 3.682839 3.784962 0.000000 5.503484 7.586951 2.894406 2.199126 2.745503 3.505358 4.320166 3.562683 2.662505 1.102957 3.647516 4.677683 2.709368 4.031044 4.344297 5.916983 3.584734 5.413230 4.317483 6.224960 4.876192 5.005336 4.551108 4.357644 4.248163 3.182130 3.682930 2.363594 3.037502 1.778362 0.000000 7.260188 6.293824 3.586213 2.193558 4.098805 2.736107 4.801936 4.100904 2.735150 1.105276 5.003907 3.861881 4.329625 3.000188 5.911015 4.869107 5.347299 4.210220 6.060128 5.013285 5.000562 5.715818 5.000592 5.129280 4.358416 3.740217 3.782542 3.021634 2.531523 1.780814 1.787411 0.000000 4.554224 8.600830 2.811416 3.558666 2.185652 4.719828 2.605284 4.189889 3.099471 4.530897 1.094193 4.985373 3.421130 5.946509 2.148679 6.313173 3.901927 7.102340 3.415348 7.260674 3.655908 2.712176 2.107646 4.287529 4.861651 4.849530 2.732079 2.751473 4.136320 5.189358 4.236655 5.313393 0.000000 8.562035 4.629503 3.564134 2.807976 4.722929 2.183394 3.112243 4.537337 2.598219 4.182810 4.987239 1.094092 5.947860 3.421893 6.311375 2.152634 7.103799 3.905430 7.259701 3.420748 2.768678 4.150337 2.743251 5.322251 4.244942 5.192110 2.104481 3.649527 2.700669 4.843840 4.854720 4.276663 4.409451 0.000000 4.629401 8.587466 2.808765 3.540177 2.184202 4.722215 4.196966 2.614333 4.484420 3.080114 3.422148 5.953589 1.094228 4.994312 3.905710 7.119147 2.152500 6.328585 3.420897 7.279785 4.863222 4.307860 4.855222 2.752081 3.658902 2.096722 5.137357 4.172378 5.275024 2.758079 2.692483 4.117004 4.345478 6.192467 0.000000 8.626662 4.554099 3.534585 2.811977 4.718925 2.186347 4.477932 3.067732 4.203674 2.621477 5.952114 3.421355 4.992333 1.094302 7.117701 3.902253 6.330484 2.148634 7.281049 3.415484 4.164526 5.267304 5.133093 4.103412 2.677928 2.745349 4.859841 4.870332 4.318429 2.098662 3.664773 2.765704 6.189148 4.345388 4.411793 0.000000 2.603235 10.987856 4.786726 5.517846 3.474033 6.912012 4.947915 5.932196 4.966676 5.976546 2.186514 7.349810 3.905934 8.039959 1.094070 8.720119 3.429003 9.312730 2.165783 9.616741 6.041949 4.777339 4.586484 5.816931 6.835658 6.320617 4.858379 4.145795 5.864175 6.584463 5.261425 6.753003 2.486370 6.781495 4.999594 8.065120 0.000000 10.942684 2.750835 5.510739 4.774417 6.901796 3.466022 4.962050 5.975444 4.929686 5.919743 7.336427 2.177333 8.029958 3.906539 8.702782 1.098233 9.302598 3.442168 9.602033 2.186199 4.146941 5.862720 4.848317 6.753729 5.264811 6.581791 4.567332 6.023325 4.758144 6.311198 6.821494 5.802789 6.764987 2.469410 8.059485 5.000456 9.197258 0.000000 2.750755 10.962481 4.774435 5.494623 3.466121 6.900706 5.930887 4.935992 5.920416 4.958122 3.906294 8.024557 2.177171 7.350567 3.442104 9.305894 1.098221 8.723150 2.186279 9.616686 6.827860 5.823067 6.326927 4.789400 6.027690 4.554117 6.511150 5.190823 6.705812 4.892945 4.114150 5.848909 5.000118 8.042551 2.468948 6.785310 4.340108 10.172711 0.000000 11.007120 2.602964 5.501618 4.786787 6.910733 3.474168 5.921372 4.963084 5.943486 4.954722 8.034366 3.905764 7.363858 2.186456 9.315922 3.428977 8.740515 1.094065 9.631548 2.165811 5.187809 6.706474 6.511738 5.851385 4.115221 4.901225 6.335080 6.842697 5.838351 4.571993 6.046598 4.811468 8.048099 4.999311 6.801900 2.486234 10.191907 4.340074 9.225932 0.000000 0.989268 12.731863 6.279890 7.005151 4.745999 8.519473 7.111066 6.814122 6.960847 6.694002 4.420663 9.432373 3.944215 9.233235 3.245080 10.801693 2.544574 10.624002 1.986666 11.344242 8.155057 6.885782 7.208112 6.580361 7.911131 6.668862 7.350165 6.019187 7.750177 6.908865 5.719488 7.499573 5.360659 9.196973 4.643221 8.824613 3.574116 11.534647 2.391704 11.254534 0.000000 12.724843 0.989263 7.009586 6.279878 8.519494 4.745959 6.670348 7.001427 6.815373 7.105202 9.217502 3.944305 9.444783 4.420718 10.607687 2.544652 10.809998 3.245041 11.339393 1.986649 5.703775 7.486924 6.844487 7.781980 6.066344 7.420552 6.684627 7.911560 6.569938 7.190438 8.152068 6.883364 8.797005 4.643587 9.222880 5.360663 11.229000 2.391862 11.550497 3.573866 13.206685 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:7,8,9,10,11,13,12,14,15,17,16,18,5,6,19,20,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:42OOCCC3C3CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s4;s4;s5;s6;s5;s6;s11;s12;s13;s14;s1s15s17;s2s16s18;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0690688 0.1501086 0.1457445 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= 13530 NPrTT= 68382 LenC2= 12049 LenP2D= 39110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.90D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 226 228 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.004017456141 -848.125644556916 -0.121627100775 -848.373096190928 -0.247451634012 -848.384670392393 -0.011574201465 -848.414032634359 -0.029362241965 -848.415302879056 -0.001270244697 -848.415364967175 -0.000062088119 -848.415379432980 -0.000014465805 -848.415317159291 0.000062273689 -848.415317711327 -0.000000552036 -848.415317762250 -0.000000050923 -848.415318209740 -0.000000447490 -848.415318225780 -0.000000016040 -848.415318226489 -0.000000000709 -848.415318226679 -0.000000000190 -848.415318226666 0.000000000013 -848.415318227 16 8.439940004912e+02 -5.033884078923e+03 1.811724503439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086227. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.08D+02 1.43D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.14D+02 2.78D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.75D-01 4.51D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.90D-04 1.34D-03. 67 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.76D-08 1.13D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.14D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.89D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.676 4.393 186.881 16.790 0.539 122.483 493.724 1.642 402.277 45.553 0.028 196.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4260.600S Sat Jul 1 03:15:53 2017 -18.79073 -18.79072 -9.96455 -9.96454 -9.91938 -9.91934 -9.90688 -9.90684 -9.90557 -9.90555 -9.90325 -9.90314 -9.90130 -9.90120 -9.89986 -9.89983 -9.87658 -9.87653 -9.87645 -9.87645 -0.96752 -0.96751 -0.78321 -0.77361 -0.74225 -0.69687 -0.67768 -0.67651 -0.65690 -0.65318 -0.62218 -0.59980 -0.56518 -0.56410 -0.55206 -0.54499 -0.52081 -0.49145 -0.49126 -0.48157 -0.42997 -0.42331 -0.42011 -0.41111 -0.40332 -0.39831 -0.39524 -0.37600 -0.37489 -0.36397 -0.36114 -0.35402 -0.35054 -0.34947 -0.34118 -0.33187 -0.32868 -0.32556 -0.32028 -0.31249 -0.30894 -0.30270 -0.29649 -0.29077 -0.28746 -0.28163 -0.26876 -0.26541 -0.26193 -0.22594 -0.22375 -0.19748 -0.18456 -0.03822 -0.03449 -0.02900 -0.01849 0.03281 0.03303 0.05946 0.08053 0.09710 0.09799 0.09971 0.10324 0.11377 0.11430 0.12193 0.12543 0.12979 0.13832 0.13938 0.15008 0.15027 0.15770 0.16001 0.16752 0.16956 0.17715 0.18056 0.18593 0.18901 0.19456 0.20237 0.20811 0.20892 0.21195 0.21828 0.23015 0.24271 0.24414 0.24492 0.25403 0.27187 0.28557 0.28918 0.29121 0.29501 0.29612 0.30745 0.31592 0.31718 0.31849 0.32270 0.32680 0.33507 0.34025 0.35538 0.35925 0.36099 0.36293 0.37195 0.37345 0.38454 0.38730 0.38850 0.39211 0.39546 0.39714 0.41201 0.41648 0.42479 0.43022 0.43305 0.43579 0.43792 0.44559 0.45612 0.45687 0.47277 0.48201 0.49770 0.50270 0.51271 0.52071 0.53019 0.53241 0.54635 0.56468 0.59365 0.60205 0.61019 0.61601 0.62741 0.63280 0.63366 0.63917 0.64686 0.65618 0.67531 0.70301 0.70620 0.71386 0.72265 0.72478 0.73745 0.75418 0.77283 0.79417 0.80153 0.83894 0.87328 0.88494 0.90942 0.91782 0.92608 0.92838 0.93878 0.96053 0.97882 0.98124 0.99673 1.00296 1.03312 1.03526 1.04877 1.06766 1.07336 1.08074 1.09745 1.10618 1.11603 1.12733 1.13901 1.15964 1.16661 1.20337 1.21466 1.21946 1.22700 1.26142 1.28052 1.28548 1.31844 1.32832 1.38878 1.40402 1.42718 1.43240 1.45498 1.50742 1.52282 1.72034 1.72917 22.30112 22.35601 22.52986 22.56104 22.57814 22.58055 22.58758 22.63626 22.63932 22.64177 22.68795 22.68837 22.71679 22.71874 22.73680 22.74378 22.79578 22.79853 41.52087 41.52109 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436234 -0.436245 0.179567 0.179324 0.419709 0.420105 -0.773888 -0.774664 -0.774791 -0.773622 -0.322606 -0.318571 -0.317940 -0.322488 -0.406781 -0.445857 -0.446076 -0.406881 0.286764 0.286768 0.242397 0.225873 0.198603 0.225307 0.245715 0.198838 0.198012 0.244607 0.225217 0.199508 0.243457 0.225850 0.219693 0.218012 0.217538 0.219313 0.248618 0.217154 0.217181 0.248708 0.352408 0.352400 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 O O C C C C C C C C C C C C C C C C C C -0.083825 -0.083845 0.179567 0.179324 0.419709 0.420105 -0.107015 -0.104805 -0.106955 -0.104807 -0.102914 -0.100559 -0.100402 -0.103175 -0.158163 -0.228703 -0.228896 -0.158173 0.286764 0.286768 0.00000 3.74440551e-03 9.55683523e-04 1.97590133e-02 2.98676027e+02 4.39324632e+00 1.86881038e+02 1.67897959e+01 5.39104846e-01 1.22483330e+02 -26.5037 -4.8877 0.0004 0.0006 0.0009 7.3505 16.7191 43.1864 44.4317 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3388 43.1855 44.4299 61.9935 80.2208 168.9780 181.0843 200.0405 221.7289 257.0920 263.2054 269.2415 283.0091 287.9412 308.3530 321.8940 333.6011 352.3771 353.6201 364.8083 365.5861 371.7428 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