Gaussian 09 GINC-KIMIK2025 CBGUSER 000291418 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:11,16,19,20,8,15,17,18,9,7,12,10,13,14,2,5,6,1,3,4/E:(3,4)(7,8)(13,14)(16,17)(19,20)/CRV:9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:42OO1OOO1O1CCC3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s8;s9;s3s5s12;s4s6s12;s1;s15;s3;s4;s17;s18;s7;s8;s8;s9;s11;s11;s11;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-629.inp" -scrdir="/scratch/" chk=000291418.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291418 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 15 10 13 17 14 18 13 14 8 9 10 21 11 22 23 12 24 25 26 27 13 14 16 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 1.3688 1.4664 1.2091 1.3761 1.4652 1.3683 1.4679 1.206 1.2102 1.5475 1.5008 1.5201 1.1341 1.5229 1.11 1.1091 1.3437 1.1043 1.0997 1.096 1.0979 1.4883 1.4872 1.5133 1.1055 1.1043 1.1006 1.0983 1.0965 1.5136 1.1046 1.1056 1.5125 1.1039 1.1056 1.0966 1.0977 1.1008 1.0958 1.1002 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 8 8 8 9 9 10 7 7 7 11 11 22 7 7 12 1 1 2 8 8 8 25 25 26 9 9 13 3 3 5 4 4 6 1 1 1 16 16 28 15 15 15 30 30 31 3 3 3 19 19 33 4 4 4 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 17 18 9 10 21 10 21 21 11 22 23 22 23 23 12 24 24 2 7 7 25 26 27 26 27 27 13 14 14 5 12 12 6 12 12 16 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.0942 117.8185 117.8917 110.1127 109.6032 108.5072 109.6364 110.3666 108.5848 111.621 109.0469 109.8183 109.803 110.5022 105.8778 124.2455 115.413 120.3366 122.8491 109.0422 128.1076 111.8047 111.2791 111.7227 107.6132 106.6843 107.4801 120.9175 122.7896 116.2748 122.766 108.4143 128.8042 122.8705 109.5584 127.5208 109.7537 100.5723 108.5172 113.3433 112.7989 111.0759 111.2961 111.5788 111.5026 107.1254 107.4201 107.6896 109.8396 108.4818 100.578 112.7954 113.4146 110.9531 109.4259 108.5504 100.3646 113.0421 113.4529 111.156 111.4517 111.6895 111.2477 107.683 107.3472 107.1925 111.699 111.3385 111.4757 107.7819 107.6163 106.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 17 17 13 13 13 18 18 14 14 14 9 9 9 10 10 10 21 21 21 8 8 10 10 21 21 8 8 9 9 21 21 7 7 7 22 22 22 23 23 23 7 7 24 24 9 9 14 14 9 9 13 13 1 1 1 28 28 28 29 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 10 15 15 15 13 13 17 17 17 14 14 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 7 16 28 29 5 12 19 33 34 6 12 20 35 36 11 22 23 11 22 23 11 22 23 12 24 12 24 12 24 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 13 14 13 14 3 5 3 5 4 6 4 6 30 31 32 30 31 32 30 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1.6966 -178.6578 77.2348 -163.075 -46.4403 1.0384 -177.6481 77.5214 -46.1812 -162.6678 7.7197 -174.6828 76.5492 -47.239 -163.8786 -165.6913 -44.1998 71.3995 73.624 -164.8845 -49.2852 -44.7994 76.6921 -167.7086 86.8358 -92.3588 -152.4994 28.306 -32.9346 147.8708 -88.8848 90.7368 150.1419 -30.2364 29.4905 -150.8879 -52.1891 -172.5577 67.2994 -173.2416 66.3898 -53.7531 70.3292 -50.0394 -170.1823 178.8765 0.4799 -1.9665 179.637 42.3471 -136.2355 -139.1562 42.2612 -136.5559 40.8998 44.9782 -137.5661 -69.5351 50.0709 170.5362 178.9153 -61.4787 58.9866 51.5957 171.2017 -68.3329 171.5063 51.0082 -68.7248 -67.3497 172.1522 52.4192 59.8578 -60.6403 179.6267 167.5141 46.9615 -72.0498 -71.3819 168.0655 49.0542 56.3557 -64.1969 176.7918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 252 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= 11677 LenP2D= 36113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.15D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00212 0.00306 0.00506 0.00585 0.00593 0.00598 0.00749 0.00786 0.00829 0.00927 0.01075 0.01616 0.01723 0.02020 0.02112 0.02163 0.02864 0.03479 0.04299 0.04816 0.04867 0.05089 0.05151 0.05170 0.05284 0.05499 0.05555 0.05570 0.05633 0.05652 0.05676 0.05695 0.05711 0.05804 0.05844 0.05857 0.05865 0.06005 0.06395 0.08430 0.11555 0.11607 0.11696 0.12262 0.13734 0.13748 0.13785 0.15401 0.15894 0.15985 0.15998 0.16000 0.16000 0.16001 0.16003 0.16007 0.16039 0.16044 0.16077 0.16131 0.16628 0.17980 0.21114 0.22053 0.22091 0.22285 0.23049 0.23602 0.24802 0.24910 0.24975 0.25076 0.25136 0.25177 0.25242 0.26338 0.27861 0.28666 0.30184 0.30445 0.30617 0.30902 0.31038 0.31094 0.31182 0.32440 0.32597 0.32731 0.33070 0.33075 0.33093 0.33180 0.33224 0.33249 0.33274 0.33604 0.33625 0.33653 0.33668 0.33720 0.33854 0.33908 0.33955 0.34065 0.34102 0.34150 0.34160 0.34760 0.36065 0.36274 0.37518 0.37640 0.49783 0.51184 0.53228 0.57728 0.85986 0.99393 1.00941 RFO step: Lambda=-4.09784421D-08. 1 2 3 0.00135242 0.00000151 0.00000000 0.00000077 0.00000006 0.00000006 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 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 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 2.62899 2.83457 2.37096 2.64584 2.82623 2.62502 2.82770 2.36929 2.37629 2.98026 2.85611 2.88782 2.08120 2.91398 2.09014 2.09115 2.58566 2.07505 2.08741 2.08849 2.08772 2.83248 2.83689 2.89265 2.08157 2.08677 2.08391 2.08523 2.08984 2.89392 2.08655 2.08179 2.89331 2.08705 2.08159 2.08999 2.08571 2.08417 2.09002 2.08408 2.08398 2.03548 2.02653 2.04095 1.90228 1.90335 1.89234 1.90832 1.94448 1.91260 1.97551 1.86843 1.89833 1.91703 1.92873 1.87206 2.21151 2.01859 2.05175 2.15867 1.93762 2.18663 1.95074 1.92302 1.93842 1.88071 1.88038 1.88830 2.09983 2.13710 2.04463 2.15172 1.94504 2.18589 2.15534 1.92697 2.19974 1.92924 1.80517 1.89429 1.95760 1.94473 1.92716 1.93447 1.93518 1.91380 1.90202 1.88790 1.88927 1.93411 1.89249 1.80515 1.94409 1.95743 1.92496 1.92302 1.89733 1.80384 1.94921 1.95784 1.92652 1.91390 1.93666 1.93414 1.88818 1.88716 1.90253 1.91345 1.93122 1.93610 1.89560 1.88980 1.89671 0.01356 3.13136 1.50332 -2.68131 -0.63437 0.06546 -3.04275 1.48518 -0.65363 -2.69725 0.12549 -3.06467 1.48875 -0.65253 -2.69940 -3.12465 -1.00986 1.00767 1.07636 -3.09204 -1.07451 -1.00517 1.10962 3.12715 1.54830 -1.53607 -2.65580 0.54302 -0.53913 2.65969 -1.80919 1.30814 2.39557 -0.77029 0.25969 -2.90616 -1.11530 3.07735 0.98528 3.08076 0.99022 -1.10185 1.01871 -1.07183 3.11928 3.11133 0.03291 -0.08845 3.11632 0.51038 -2.59705 -2.69113 0.48463 -2.51644 0.57507 0.68645 -2.50523 -1.14889 0.96593 3.05119 3.12964 -1.03872 1.04653 0.95902 3.07384 -1.12409 3.06231 0.97743 -1.13882 -1.11236 3.08594 0.96969 1.05475 -1.03014 3.13680 3.03050 0.94012 -1.16642 -1.14218 3.05062 0.94409 1.03120 -1.05919 3.11747 -0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00005 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00023 -0.00025 -0.00010 0.00039 0.00040 0.00038 0.00014 -0.00002 -0.00004 -0.00006 -0.00006 0.00017 0.00022 0.00023 0.00014 0.00019 0.00020 0.00024 0.00028 0.00030 -0.00009 0.00004 -0.00008 0.00005 -0.00014 -0.00002 0.00009 0.00002 0.00006 -0.00001 0.00006 -0.00002 0.00073 0.00076 0.00071 0.00067 0.00070 0.00065 0.00069 0.00072 0.00067 0.00035 0.00010 0.00022 -0.00003 -0.00149 -0.00134 -0.00124 -0.00110 0.00122 0.00106 0.00096 0.00080 0.00013 0.00006 0.00014 0.00014 0.00007 0.00015 0.00003 -0.00004 0.00004 0.00012 0.00004 0.00011 0.00009 0.00001 0.00008 0.00015 0.00007 0.00014 0.00004 -0.00001 0.00007 0.00005 0.00000 0.00008 0.00008 0.00003 0.00010 -0.00008 0.00006 -0.00003 -0.00015 0.00003 -0.00005 0.00004 0.00007 -0.00004 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00003 -0.00010 0.00007 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00007 -0.00004 0.00015 -0.00002 0.00007 -0.00009 -0.00005 0.00002 0.00004 0.00001 -0.00003 0.00001 0.00009 -0.00003 -0.00007 0.00007 -0.00001 -0.00006 0.00001 0.00003 0.00003 -0.00003 -0.00004 0.00000 0.00020 -0.00003 -0.00015 0.00006 0.00011 -0.00017 0.00003 -0.00005 0.00000 -0.00017 0.00004 -0.00003 0.00005 0.00003 0.00007 0.00002 0.00000 0.00006 -0.00006 -0.00004 0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00008 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00004 0.00041 0.00040 0.00049 -0.00023 -0.00017 0.00030 0.00033 0.00029 0.00022 0.00001 -0.00027 -0.00027 -0.00029 -0.00010 -0.00010 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00008 0.00112 0.00126 0.00102 0.00116 0.00094 0.00107 -0.00101 -0.00096 -0.00088 -0.00084 -0.00090 -0.00086 0.00067 0.00069 0.00064 0.00066 0.00068 0.00064 0.00066 0.00068 0.00064 0.00041 0.00004 0.00027 -0.00010 -0.00219 -0.00213 -0.00184 -0.00178 0.00229 0.00207 0.00192 0.00170 0.00002 -0.00005 0.00002 0.00005 -0.00002 0.00004 -0.00011 -0.00018 -0.00011 0.00008 0.00002 0.00007 0.00003 -0.00003 0.00002 0.00012 0.00007 0.00012 0.00003 0.00000 0.00006 0.00003 -0.00001 0.00005 0.00006 0.00003 0.00008 2.62891 2.83463 2.37093 2.64569 2.82626 2.62497 2.82773 2.36935 2.37626 2.98023 2.85610 2.88784 2.08117 2.91397 2.09016 2.09113 2.58569 2.07506 2.08743 2.08850 2.08775 2.83237 2.83696 2.89263 2.08155 2.08677 2.08394 2.08525 2.08983 2.89391 2.08655 2.08177 2.89331 2.08706 2.08157 2.08999 2.08572 2.08419 2.09002 2.08410 2.08399 2.03551 2.02656 2.04093 1.90221 1.90330 1.89249 1.90830 1.94455 1.91251 1.97547 1.86846 1.89837 1.91703 1.92870 1.87207 2.21159 2.01857 2.05168 2.15875 1.93761 2.18656 1.95074 1.92305 1.93845 1.88068 1.88034 1.88830 2.10002 2.13707 2.04448 2.15178 1.94515 2.18572 2.15537 1.92692 2.19974 1.92907 1.80521 1.89426 1.95765 1.94476 1.92723 1.93449 1.93518 1.91386 1.90196 1.88787 1.88929 1.93407 1.89246 1.80512 1.94411 1.95745 1.92501 1.92302 1.89732 1.80382 1.94922 1.95783 1.92654 1.91398 1.93665 1.93414 1.88818 1.88711 1.90250 1.91351 1.93121 1.93610 1.89560 1.88979 1.89666 0.01356 3.13140 1.50372 -2.68090 -0.63388 0.06523 -3.04292 1.48548 -0.65331 -2.69696 0.12572 -3.06466 1.48848 -0.65281 -2.69969 -3.12475 -1.00996 1.00762 1.07635 -3.09205 -1.07447 -1.00513 1.10965 3.12724 1.54942 -1.53481 -2.65478 0.54417 -0.53819 2.66076 -1.81020 1.30718 2.39468 -0.77113 0.25879 -2.90702 -1.11462 3.07804 0.98593 3.08142 0.99090 -1.10121 1.01937 -1.07115 3.11992 3.11174 0.03295 -0.08818 3.11622 0.50819 -2.59918 -2.69296 0.48285 -2.51415 0.57714 0.68837 -2.50353 -1.14887 0.96589 3.05120 3.12969 -1.03874 1.04657 0.95891 3.07367 -1.12420 3.06239 0.97745 -1.13875 -1.11233 3.08591 0.96972 1.05488 -1.03007 3.13692 3.03054 0.94011 -1.16636 -1.14215 3.05061 0.94414 1.03126 -1.05916 3.11755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.006571 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104029e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 15 10 13 17 14 18 13 14 8 9 10 21 11 22 23 12 24 25 26 27 13 14 16 28 29 30 31 32 19 33 34 20 35 36 37 38 39 40 41 42 1.3912 1.5 1.2547 1.4001 1.4956 1.3891 1.4964 1.2538 1.2575 1.5771 1.5114 1.5282 1.1013 1.542 1.1061 1.1066 1.3683 1.0981 1.1046 1.1052 1.1048 1.4989 1.5012 1.5307 1.1015 1.1043 1.1028 1.1035 1.1059 1.5314 1.1042 1.1016 1.5311 1.1044 1.1015 1.106 1.1037 1.1029 1.106 1.1029 1.1028 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 14 8 8 8 9 9 10 7 7 7 11 11 22 7 7 12 1 1 2 8 8 8 25 25 26 9 9 13 3 3 5 4 4 6 1 1 1 16 16 28 15 15 15 30 30 31 3 3 3 19 19 33 4 4 4 20 20 35 17 17 17 37 37 38 18 18 18 40 40 41 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 17 18 9 10 21 10 21 21 11 22 23 22 23 23 12 24 24 2 7 7 25 26 27 26 27 27 13 14 14 5 12 12 6 12 12 16 28 29 28 29 29 30 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.6242 116.1115 116.9376 108.9926 109.0537 108.4228 109.3384 111.4104 109.5838 113.1885 107.0533 108.7666 109.8375 110.5082 107.2611 126.71 115.6569 117.5566 123.6829 111.0172 125.2844 111.769 110.1812 111.0632 107.7567 107.7378 108.1914 120.3113 122.4467 117.1484 123.2844 111.4429 125.2423 123.4919 110.407 126.0358 110.5375 103.4287 108.5349 112.1623 111.4247 110.4182 110.8371 110.8776 109.6527 108.9779 108.1688 108.2473 110.8165 108.4316 103.4273 111.3884 112.1522 110.2921 110.1808 108.7089 103.3523 111.6815 112.176 110.3813 109.6585 110.9626 110.8183 108.1846 108.126 109.0071 109.6324 110.6509 110.9302 108.6098 108.2778 108.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 17 17 13 13 13 18 18 14 14 14 9 9 9 10 10 10 21 21 21 8 8 10 10 21 21 8 8 9 9 21 21 7 7 7 22 22 22 23 23 23 7 7 24 24 9 9 14 14 9 9 13 13 1 1 1 28 28 28 29 29 29 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 10 15 15 15 13 13 17 17 17 14 14 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 7 16 28 29 5 12 19 33 34 6 12 20 35 36 11 22 23 11 22 23 11 22 23 12 24 12 24 12 24 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 13 14 13 14 3 5 3 5 4 6 4 6 30 31 32 30 31 32 30 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 0.777 179.4135 86.1337 -153.6275 -36.3469 3.7505 -174.3369 85.0944 -37.4504 -154.5408 7.1902 -175.5924 85.2991 -37.3874 -154.6643 -179.0291 -57.8607 57.7355 61.6707 -177.1608 -61.5647 -57.5918 63.5766 179.1728 88.7108 -88.0103 -152.1663 31.1125 -30.8899 152.3889 -103.6591 74.9509 137.2558 -44.1342 14.8792 -166.5108 -63.9017 176.3193 56.4525 176.5143 56.7353 -63.1314 58.3675 -61.4115 178.7218 178.266 1.8859 -5.0679 178.5521 29.2425 -148.7999 -154.1903 27.7673 -144.1812 32.949 39.3307 -143.5391 -65.8263 55.3439 174.8201 179.3154 -59.5144 59.9618 54.9481 176.1183 -64.4055 175.4577 56.0023 -65.2496 -63.7333 176.8114 55.5594 60.4329 -59.0225 179.7255 173.6351 53.8646 -66.8309 -65.4418 174.7877 54.0922 59.0836 -60.6869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.14619999999985 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7.582020 6.229280 7.483638 7.993093 3.107922 2.550316 8.434091 8.296666 1.789760 0.000000 7.384121 6.241419 2.799403 5.673550 2.888599 6.255144 6.083388 7.112410 4.663964 6.423075 8.552311 4.246607 3.036523 5.362334 8.139287 7.661257 2.182222 6.939674 1.102893 6.886334 6.498766 7.118187 6.988685 4.217196 8.805683 9.288098 8.864030 9.121795 8.317541 6.743726 7.643779 8.501151 2.516230 3.110825 7.628865 7.429976 1.788438 1.796508 0.000000 8.789484 9.429124 7.068408 3.437559 5.194596 4.209865 7.140383 7.560273 6.704449 8.501999 8.346502 5.510848 5.757432 4.204030 10.198867 10.418169 7.801233 2.169168 8.537258 1.105993 6.510195 6.749260 8.318313 7.616935 9.252937 8.772386 7.844360 10.510069 10.859226 10.289404 9.856561 11.489734 7.227403 8.600000 2.566916 2.531588 9.267358 9.187132 7.944912 0.000000 8.463991 8.715114 5.660172 2.695071 3.612253 4.049409 6.648745 7.205948 5.864911 7.962727 8.267574 4.538544 4.384715 3.583292 9.839397 9.926802 6.198996 2.179787 6.905449 1.102850 6.229640 6.453294 7.793986 6.613746 9.111817 8.761208 7.963637 10.327366 10.417370 9.616319 9.449392 11.007399 5.546887 7.038330 3.106046 2.555520 7.565138 7.643994 6.322607 1.793876 0.000000 7.342284 8.019789 6.001552 2.802650 4.096483 2.949907 5.869727 6.591767 5.405336 7.100346 7.446326 4.273943 4.611750 3.048308 8.688925 8.773858 6.819928 2.183274 7.345790 1.102795 5.209984 5.971328 7.364937 6.306454 8.225657 8.060309 6.962507 9.053002 9.392965 8.620817 8.182295 9.834373 6.411638 7.718360 2.513444 3.111518 8.159693 7.892384 6.657876 1.790091 1.791992 0.000000 0.3525581 0.1928669 0.1489226 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= 237 238 238 238 238 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 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 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= 11604 LenP2D= 35706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.22D-03 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -996.259680521536 -996.162658826892 0.097021694644 -996.569994647827 -0.407335820935 -996.572440783185 -0.002446135358 -996.721588168252 -0.149147385067 -996.773641254104 -0.052053085852 -996.774349836363 -0.000708582259 -996.774967335303 -0.000617498940 -996.774984416561 -0.000017081258 -996.775089017526 -0.000104600966 -996.775088244478 0.000000773048 -996.775089454704 -0.000001210225 -996.775089499232 -0.000000044528 -996.775089553678 -0.000000054446 -996.775089557746 -0.000000004068 -996.775089557819 -0.000000000074 -996.775089557833 -0.000000000014 -996.775089557806 0.000000000027 -996.775089558 18 9.932518473734e+02 -5.621907171114e+03 1.987008336960e+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. -3.19872211e-01 3.11958692e-01 4.51818139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 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 -0.005990038 -0.015736540 0.010634067 0.020320899 0.055411362 -0.036262652 -0.010037147 0.014855636 0.007748654 0.015765107 0.013496876 0.001162759 0.042624602 -0.056000426 -0.020515201 -0.055841774 -0.043163436 -0.007599028 0.000988074 -0.019414604 -0.005212808 0.003505646 0.006115554 0.009688148 -0.011821562 0.012779258 -0.010915429 -0.006724438 -0.044294743 0.032596255 -0.009321490 0.000085047 0.004024104 0.011631832 -0.009691749 0.000789853 -0.038900539 0.041786472 0.019827541 0.035240408 0.033723955 -0.000304942 -0.010194685 -0.000018807 0.004787467 0.004230306 -0.000639433 -0.010542152 0.002310660 0.006834185 0.006353046 0.003165434 0.004459777 0.010551579 0.002718564 -0.002762457 -0.010782255 0.002207058 -0.008984179 -0.007802395 0.003557441 0.018022194 -0.000503292 -0.001258048 -0.000300176 -0.002319366 0.000567362 -0.000748520 -0.000931346 0.001573531 -0.003464426 0.003456775 -0.001373788 0.000983880 -0.001384490 -0.000557709 0.003428790 0.005547211 0.001419174 -0.004977029 0.000402168 -0.002267709 0.004180404 -0.006124948 -0.002064025 0.000442075 -0.002372895 0.000962160 0.002250757 0.000402953 -0.001400140 -0.004242775 0.002167223 -0.005245882 0.001537771 -0.002629632 0.002202351 0.001148364 -0.001416181 0.006760052 -0.001033530 -0.003382089 0.000408711 -0.002477249 0.001661377 -0.002646304 -0.007058615 0.001826552 0.005333334 0.002976787 -0.000415800 -0.003280719 0.004157749 0.000790483 0.000700903 -0.002161309 0.000771932 0.000396392 -0.003881146 0.005161486 0.003047096 0.002480661 0.001264522 -0.002711098 -0.000106404 -0.000199253 0.056000426 0.015027363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.797263050388 -996.797285760636 -0.000022710247 -996.797285308211 0.000000452425 -996.797285910122 -0.000000601910 -996.797285989567 -0.000000079446 -996.797286001870 -0.000000012303 -996.797286003146 -0.000000001276 -996.797286003214 -0.000000000067 -996.797286003177 0.000000000036 -996.797286003 9 9.920922281076e+02 -5.564256608764e+03 1.959026564934e+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. (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 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 -18.808572 -18.804553 -18.802398 -18.763130 -18.762462 -18.757873 -10.035334 -10.030816 -10.030368 -9.958776 -9.955093 -9.954738 -9.940715 -9.938020 -9.926840 -9.911791 -9.895696 -9.892994 -9.889149 -9.887775 -1.009790 -1.009308 -1.002002 -0.932198 -0.930939 -0.926398 -0.771059 -0.730646 -0.701141 -0.700201 -0.689606 -0.655314 -0.608264 -0.601230 -0.583891 -0.555845 -0.542441 -0.522799 -0.493073 -0.486717 -0.476731 -0.453521 -0.439582 -0.426154 -0.421050 -0.417902 -0.412779 -0.404592 -0.401570 -0.395689 -0.388968 -0.384335 -0.377543 -0.375493 -0.363888 -0.354837 -0.353361 -0.351542 -0.342998 -0.340019 -0.339374 -0.328275 -0.324373 -0.322072 -0.313225 -0.310949 -0.302250 -0.293618 -0.292115 -0.291742 -0.258938 -0.257521 -0.252539 -0.249042 -0.235103 -0.226258 -0.224683 -0.097094 -0.052698 -0.049409 0.027753 0.051199 0.054421 0.061195 0.081251 0.090986 0.093737 0.097620 0.104345 0.107450 0.109152 0.116288 0.126499 0.134675 0.143005 0.144930 0.149705 0.153858 0.156000 0.160076 0.162784 0.165406 0.166551 0.170508 0.173569 0.178997 0.182240 0.190700 0.192646 0.194825 0.197562 0.200515 0.201775 0.204997 0.217276 0.225468 0.229040 0.239538 0.242208 0.250891 0.254624 0.257714 0.263705 0.267919 0.272001 0.274600 0.276707 0.282684 0.285215 0.294014 0.305106 0.307996 0.314677 0.315302 0.321471 0.327554 0.332775 0.339921 0.362464 0.368299 0.376383 0.379794 0.388767 0.391279 0.408442 0.428480 0.432153 0.432390 0.444602 0.446555 0.448887 0.460846 0.468480 0.484240 0.498415 0.509483 0.510742 0.531373 0.540617 0.546410 0.563586 0.570580 0.576177 0.637808 0.649802 0.675434 0.701087 0.723708 0.727777 0.743267 0.777314 0.788456 0.807550 0.811612 0.817894 0.830494 0.839897 0.853134 0.857936 0.868065 0.870115 0.888483 0.901228 0.903512 0.917395 0.928851 0.935908 0.955734 0.975545 0.999428 1.016133 1.021380 1.029806 1.038206 1.050456 1.072285 1.077624 1.079786 1.084565 1.088800 1.089644 1.095240 1.100090 1.109618 1.133968 1.137875 1.141629 1.156611 1.163225 1.185706 1.221433 1.261666 1.268913 1.281000 1.282575 1.339751 1.393764 1.453672 1.673629 1.687525 1.706320 1.733366 1.749405 1.766154 22.321195 22.446674 22.485620 22.487053 22.495230 22.554632 22.567689 22.586921 22.612010 22.614650 22.618120 22.651948 22.673394 22.743609 41.503949 41.510153 41.513124 41.549102 41.559247 41.567075 29.115523 29.115467 29.115812 29.116971 29.116907 29.116865 15.955722 15.956071 15.956246 15.959614 15.959614 15.959626 15.952568 15.954064 15.955248 15.958436 15.956826 15.956859 15.956798 15.957236 2.460471 2.483092 2.505479 2.812112 2.803854 2.819943 1.544707 1.544489 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13243 0.85923 0.95409 0.89977 1.06057 1.19721 1.14989 0.24062 0.39624 0.36604 1.13253 0.85916 0.97493 0.85574 1.20836 1.04614 1.12381 0.42703 0.24652 0.37280 1.13241 0.85928 0.95060 0.90152 1.11261 1.07261 1.22715 0.32608 0.24853 0.44635 1.13242 0.85925 0.95292 0.90073 1.17665 1.11941 1.11535 0.34885 0.33429 0.31063 1.13254 0.85914 0.97639 0.85962 1.15206 1.17790 1.04364 0.30759 0.34455 0.37722 1.13253 0.85916 0.97367 0.86755 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0.05323 0.13485 1.17423 0.81440 0.72792 0.67389 0.92658 0.93867 0.85279 0.21688 0.23573 0.10403 1.17423 0.81440 0.72827 0.67473 0.92591 0.88168 0.91145 0.21352 0.14907 0.18538 0.50393 0.18095 0.51375 0.25729 0.51198 0.25786 0.50590 0.19613 0.51154 0.26270 0.50995 0.27062 0.50962 0.26405 0.51587 0.25877 0.51046 0.25615 0.50851 0.24237 0.50824 0.25974 0.50692 0.27570 0.50999 0.25433 0.51594 0.26037 0.51045 0.25717 0.51592 0.26109 0.50705 0.27491 0.50849 0.26282 0.50838 0.24222 0.50718 0.28024 0.50726 0.24985 0.50860 0.24465 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 O O O O 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 -0.256102 -0.247019 -0.277146 -0.250496 -0.230647 -0.252569 -0.266605 -0.389707 -0.220247 0.216082 -0.688528 0.089638 0.188188 0.145871 -0.266074 -0.663734 -0.258366 -0.262842 -0.665129 -0.658645 0.315119 0.228961 0.230160 0.297962 0.225762 0.219430 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-0.000002965 -0.000000934 -0.000002799 -0.000004801 -0.000001037 -0.000003027 0.000002472 0.000002051 -0.000003598 0.000001760 -0.000004049 -0.000000003 -0.000009862 -0.000011092 -0.000010171 -0.000000637 -0.000006344 -0.000002926 -0.000014203 -0.000011057 0.000001343 -0.000003283 -0.000001840 0.000008869 0.000003127 -0.000004366 -0.000000733 -0.000002160 -0.000008748 264.14619999999985 AuxInfo=1/0/N:11,16,19,20,8,15,17,18,9,7,12,10,13,14,2,5,6,1,3,4/E:(3,4)(7,8)(13,14)(16,17)(19,20)/CRV:9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:42OO1OOO1O1CCC3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s8;s9;s3s5s12;s4s6s12;s1;s15;s3;s4;s17;s18;s7;s8;s8;s9;s11;s11;s11;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291418 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:11,16,19,20,8,15,17,18,9,7,12,10,13,14,2,5,6,1,3,4/E:(3,4)(7,8)(13,14)(16,17)(19,20)/CRV:9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:42OO1OOO1O1CCC3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s8;s9;s3s5s12;s4s6s12;s1;s15;s3;s4;s17;s18;s7;s8;s8;s9;s11;s11;s11;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1477.inp" -scrdir="/scratch/" chk=000291418-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 000291418 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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| 0.000166 0.000043 0.094412 0.026336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.250711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.3405167151 244 568 244 77 77 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 0 264.14619999999985 AuxInfo=1/0/N:11,16,19,20,8,15,17,18,9,7,12,10,13,14,2,5,6,1,3,4/E:(3,4)(7,8)(13,14)(16,17)(19,20)/CRV:9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:42OO1OOO1O1CCC3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s8;s9;s3s5s12;s4s6s12;s1;s15;s3;s4;s17;s18;s7;s8;s8;s9;s11;s11;s11;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333602 0.000000 6.196378 4.895456 0.000000 6.421979 6.459555 3.963120 0.000000 6.834679 6.256774 2.336453 2.902052 0.000000 4.606224 5.366656 4.829608 2.332095 4.038438 0.000000 2.407428 2.474771 4.261690 4.290328 4.968411 3.038226 0.000000 3.359243 3.184128 4.827564 4.600709 5.789210 3.764793 1.577086 0.000000 3.581806 2.927003 2.775646 3.586486 3.605291 3.041022 1.511387 2.514549 0.000000 1.391205 1.254658 4.984238 5.732756 5.944346 4.337200 1.528167 2.529038 2.479769 0.000000 3.337847 3.808682 6.359962 5.751838 7.215233 4.556555 2.603873 1.542011 3.906915 3.058047 0.000000 4.683930 4.280706 2.396115 2.374348 2.446913 2.460896 2.574647 3.381341 1.368274 3.757519 4.778244 0.000000 5.914668 5.143136 1.400117 2.813170 1.253772 3.680974 3.930232 4.680584 2.487764 4.895520 6.156550 1.498882 0.000000 5.078083 5.280595 3.726140 1.389103 2.977412 1.257481 3.077919 3.709540 2.515933 4.465917 4.842798 1.501219 2.560035 0.000000 1.499990 2.775209 7.236203 7.868784 8.012791 6.052173 3.805043 4.644099 4.831128 2.460845 4.448402 6.000387 7.099533 6.513672 0.000000 2.490806 3.353731 7.303651 8.237166 7.921403 6.448563 4.534937 5.685254 5.208116 3.230956 5.761239 6.258628 7.148683 6.862982 1.530727 0.000000 7.520988 6.079615 1.495577 5.012796 2.763287 6.125548 5.720947 6.298831 4.227989 6.316233 7.831382 3.777770 2.457699 4.990068 8.447887 8.348051 0.000000 7.293909 7.676208 5.437775 1.496352 4.086056 2.779544 5.346626 5.564040 4.906603 6.810714 6.461621 3.769924 4.241450 2.460072 8.765966 9.169278 6.399967 0.000000 7.584553 6.141092 2.491944 5.973962 3.348249 6.705952 6.178965 7.029926 4.732728 6.484929 8.506058 4.456831 3.221219 5.720034 8.314335 7.947042 1.531398 7.332236 0.000000 7.950535 8.448078 5.989396 2.482738 4.122846 3.390475 6.228068 6.735770 5.679932 7.575623 7.645132 4.451070 4.662343 3.217134 9.355893 9.541215 6.749177 1.531074 7.467478 0.000000 2.429114 3.326781 4.881856 4.072210 5.095628 2.307047 1.101325 2.190416 2.170822 2.162509 2.815314 2.790043 4.248728 2.772721 3.924112 4.608315 6.329206 4.889051 6.754854 5.672757 0.000000 4.256318 4.156553 4.680969 3.803368 5.406053 3.340648 2.175697 1.106055 2.698273 3.466577 2.181450 3.115413 4.387411 3.159942 5.631116 6.599246 6.143369 4.682727 7.054058 5.971581 2.507353 0.000000 3.850051 2.965947 4.592613 5.141765 5.973884 4.648412 2.198781 1.106589 2.724324 2.767198 2.190426 3.711390 4.771746 4.363396 4.933032 5.946136 5.981402 6.251434 6.740647 7.444723 3.095564 1.781643 0.000000 3.893756 2.552488 2.396827 4.423541 3.837908 4.114950 2.219731 3.058010 1.098070 2.613328 4.449087 2.113784 2.654040 3.494270 4.900678 5.163211 3.725655 5.829722 4.104340 6.559132 3.088082 3.411967 2.875623 0.000000 2.883449 3.359257 6.778211 6.623838 7.789889 5.283816 2.909314 2.204853 4.281020 2.771318 1.104611 5.353667 6.689793 5.598736 3.697789 5.118273 8.213130 7.409413 8.739121 8.514162 3.230796 3.111348 2.546353 4.638625 0.000000 4.412349 4.667764 6.908546 6.196294 7.851433 5.282940 3.557019 2.185199 4.696114 4.070721 1.105183 5.470031 6.783009 5.482319 5.429560 6.792877 8.352020 6.829221 9.158894 8.133436 3.809412 2.501654 2.542035 5.189349 1.785000 0.000000 3.334858 4.402522 6.811421 5.624914 7.325497 4.130117 2.840151 2.196097 4.222727 3.412985 1.104775 4.920629 6.386595 4.683120 4.523726 5.793723 8.305336 6.123733 8.945837 7.229477 2.603961 2.555834 3.112463 4.951867 1.784455 1.790061 0.000000 2.056876 3.761656 8.163790 8.399852 8.809451 6.422375 4.432077 5.119784 5.624543 3.277669 4.612259 6.729367 7.928475 7.048296 1.101517 2.197402 9.425755 9.155523 9.338429 9.746809 4.354520 6.068625 5.532147 5.827384 3.828359 5.538882 4.506260 0.000000 2.126612 2.454055 7.275307 8.283513 8.354194 6.662962 4.048739 4.640776 5.021306 2.582318 4.437648 6.306440 7.341139 6.979482 1.104274 2.190304 8.452185 9.280102 8.350240 9.980181 4.423940 5.710844 4.694551 4.906761 3.539756 5.302464 4.756538 1.811485 0.000000 2.801475 2.891868 6.532223 7.928663 7.284372 6.376003 4.357611 5.584165 4.736830 3.056489 5.931800 5.790713 6.504391 6.596531 2.181764 1.102755 7.472720 8.987323 6.983167 9.344998 4.615229 6.475826 5.705502 4.506640 5.356240 6.954600 6.102746 3.110330 2.512752 0.000000 2.718905 4.027468 7.444502 7.985634 7.729400 6.062974 4.666576 5.951395 5.311683 3.622610 6.042229 6.182402 7.091192 6.604582 2.182804 1.103457 8.492999 8.796465 8.073087 9.029224 4.497326 6.751553 6.378050 5.436795 5.539776 7.118730 5.888134 2.551415 3.106607 1.795866 0.000000 3.445445 4.166709 8.274531 9.342542 8.956002 7.540342 5.582558 6.642926 6.266722 4.209017 6.602451 7.342723 8.189165 7.968860 2.169051 1.105894 9.255060 10.269979 8.763686 10.623577 5.678305 7.601043 6.840302 6.145825 5.847768 7.587418 6.654685 2.536859 2.556197 1.788747 1.790202 0.000000 8.205114 6.958459 2.121352 4.744078 2.431792 6.178229 6.284934 6.833364 4.784368 7.054421 8.370573 4.035624 2.577384 4.992398 9.227704 9.130746 1.104156 6.001481 2.190353 6.228147 6.764223 6.517860 6.621643 4.491883 8.861133 8.858612 8.758588 10.161897 9.311724 8.301089 9.176504 10.076626 0.000000 7.952014 6.278975 2.053173 5.662697 3.749649 6.845082 6.122926 6.484499 4.703088 6.659875 8.004302 4.433507 3.281305 5.688460 8.830863 8.828531 1.101634 7.066689 2.197962 7.568328 6.856989 6.349940 5.994566 4.071993 8.358461 8.418006 8.598892 9.826882 8.702779 7.933086 9.091318 9.696878 1.810096 0.000000 6.864431 7.519732 6.014723 2.125792 4.868875 2.445413 5.083155 5.211973 4.964738 6.538749 5.880490 4.043721 4.840967 2.592136 8.344877 8.861580 7.129406 1.104421 8.023565 2.193938 4.478115 4.348265 6.034198 5.984733 6.847987 6.232446 5.402008 8.617553 8.897728 8.807310 8.466983 9.946605 6.853622 7.770003 0.000000 8.122450 8.338503 5.763500 2.052738 4.555029 3.754876 6.037731 6.028506 5.545204 7.542098 6.936543 4.408549 4.715393 3.278102 9.608973 10.082920 6.625111 1.101528 7.714322 2.197889 5.696741 5.040637 6.614107 6.395468 7.942069 7.151288 6.680736 10.012861 10.046970 9.868205 9.772534 11.186487 6.133627 7.178566 1.811209 0.000000 8.656933 7.144985 3.445407 6.859658 4.149451 7.739912 7.275638 8.082867 5.826388 7.554277 9.568127 5.509955 4.196128 6.724612 9.331471 8.903239 2.169772 8.170715 1.105972 8.230083 7.859278 8.083796 7.742416 5.174026 9.795377 10.188956 10.031945 10.370538 9.334022 7.905212 9.041097 9.668662 2.551913 2.540500 8.931600 8.481248 0.000000 7.051231 5.428916 2.728696 6.437391 4.037123 6.875107 5.873184 6.744913 4.539256 5.939816 8.159427 4.590403 3.624715 5.981643 7.634893 7.242916 2.184657 7.855520 1.103708 8.093311 6.550300 6.936091 6.369739 3.725194 8.262590 8.839257 8.668322 8.695642 7.582020 6.229280 7.483638 7.993093 3.107922 2.550316 8.434091 8.296666 1.789760 0.000000 7.384121 6.241419 2.799403 5.673550 2.888598 6.255144 6.083388 7.112410 4.663965 6.423075 8.552311 4.246607 3.036523 5.362334 8.139287 7.661257 2.182221 6.939674 1.102893 6.886333 6.498766 7.118187 6.988685 4.217196 8.805683 9.288098 8.864030 9.121795 8.317541 6.743726 7.643779 8.501151 2.516229 3.110825 7.628864 7.429975 1.788438 1.796508 0.000000 8.789484 9.429124 7.068408 3.437559 5.194596 4.209865 7.140383 7.560274 6.704450 8.502000 8.346503 5.510847 5.757432 4.204030 10.198866 10.418170 7.801233 2.169168 8.537258 1.105993 6.510195 6.749260 8.318313 7.616935 9.252938 8.772386 7.844361 10.510069 10.859226 10.289405 9.856561 11.489734 7.227403 8.599999 2.566915 2.531589 9.267358 9.187132 7.944912 0.000000 8.463991 8.715115 5.660172 2.695072 3.612253 4.049410 6.648745 7.205949 5.864912 7.962728 8.267575 4.538544 4.384715 3.583291 9.839397 9.926802 6.198997 2.179787 6.905449 1.102849 6.229641 6.453295 7.793987 6.613746 9.111818 8.761208 7.963637 10.327366 10.417370 9.616319 9.449392 11.007399 5.546887 7.038330 3.106045 2.555521 7.565138 7.643994 6.322607 1.793876 0.000000 7.342284 8.019788 6.001551 2.802650 4.096483 2.949907 5.869727 6.591767 5.405337 7.100346 7.446326 4.273942 4.611750 3.048307 8.688924 8.773858 6.819928 2.183274 7.345790 1.102796 5.209984 5.971327 7.364937 6.306454 8.225657 8.060309 6.962507 9.053001 9.392964 8.620817 8.182295 9.834372 6.411638 7.718360 2.513444 3.111519 8.159692 7.892384 6.657876 1.790091 1.791991 0.000000 C14H22O6 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 0 264.14619999999985 AuxInfo=1/0/N:11,16,19,20,8,15,17,18,9,7,12,10,13,14,2,5,6,1,3,4/E:(3,4)(7,8)(13,14)(16,17)(19,20)/CRV:9.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:42OO1OOO1O1CCC3C3CC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s2s7;s8;s9;s3s5s12;s4s6s12;s1;s15;s3;s4;s17;s18;s7;s8;s8;s9;s11;s11;s11;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525581 0.1928669 0.1489226 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= 11604 LenP2D= 35706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.22D-03 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= 236 236 237 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -996.277512353778 -996.043929153368 0.233583200410 -996.548735825549 -0.504806672181 -996.544291890287 0.004443935262 -996.730173230440 -0.185881340153 -996.794435990956 -0.064262760516 -996.796044564778 -0.001608573823 -996.797139213950 -0.001094649171 -996.797179432495 -0.000040218545 -996.797185354021 -0.000005921526 -996.797292117694 -0.000106763674 -996.797290257607 0.000001860087 -996.797292573917 -0.000002316309 -996.797292550994 0.000000022923 -996.797292584354 -0.000000033360 -996.797292585807 -0.000000001453 -996.797292585874 -0.000000000066 -996.797292585902 -0.000000000028 -996.797292585900 0.000000000002 -996.797292586 19 9.920922523311e+02 -5.564256537753e+03 1.959026476121e+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=454086248. 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= 1.29D-14 1.00D-09 XBig12= 3.15D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.01D+02 4.26D+00. 126 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.80D-01 6.62D-02. 126 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.73D-04 7.87D-04. 71 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.30D-08 9.61D-06. 4 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D-12 8.17D-08. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 5.81D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.13D-14 Solved reduced A of dimension 581 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.040 -0.927 180.211 -3.404 3.719 140.587 352.381 -3.635 291.465 -15.550 40.001 241.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3372.200S 2018-04-11T06:58:38.000+02:00 -18.80857 -18.80455 -18.80242 -18.76313 -18.76247 -18.75788 -10.03533 -10.03082 -10.03037 -9.95878 -9.95509 -9.95474 -9.94071 -9.93801 -9.92684 -9.91179 -9.89570 -9.89299 -9.88915 -9.88777 -1.00979 -1.00931 -1.00201 -0.93220 -0.93094 -0.92641 -0.77106 -0.73064 -0.70114 -0.70020 -0.68961 -0.65531 -0.60826 -0.60123 -0.58389 -0.55584 -0.54244 -0.52280 -0.49307 -0.48672 -0.47674 -0.45352 -0.43958 -0.42615 -0.42105 -0.41791 -0.41278 -0.40460 -0.40157 -0.39569 -0.38897 -0.38434 -0.37754 -0.37549 -0.36389 -0.35483 -0.35336 -0.35154 -0.34300 -0.34002 -0.33938 -0.32827 -0.32438 -0.32207 -0.31322 -0.31095 -0.30225 -0.29362 -0.29211 -0.29175 -0.25894 -0.25752 -0.25255 -0.24904 -0.23510 -0.22626 -0.22469 -0.09709 -0.05270 -0.04941 0.02776 0.05119 0.05441 0.06120 0.08125 0.09098 0.09373 0.09760 0.10432 0.10745 0.10915 0.11629 0.12650 0.13466 0.14300 0.14493 0.14970 0.15386 0.15600 0.16009 0.16279 0.16541 0.16655 0.17051 0.17358 0.17900 0.18225 0.19070 0.19264 0.19483 0.19756 0.20052 0.20177 0.20499 0.21727 0.22548 0.22900 0.23952 0.24220 0.25089 0.25462 0.25770 0.26369 0.26793 0.27199 0.27461 0.27671 0.28268 0.28523 0.29403 0.30511 0.30801 0.31469 0.31530 0.32148 0.32757 0.33282 0.33993 0.36250 0.36830 0.37641 0.37980 0.38877 0.39126 0.40848 0.42848 0.43213 0.43237 0.44460 0.44654 0.44890 0.46084 0.46846 0.48427 0.49841 0.50948 0.51071 0.53139 0.54067 0.54641 0.56359 0.57059 0.57617 0.63781 0.64981 0.67543 0.70110 0.72369 0.72779 0.74326 0.77732 0.78845 0.80752 0.81160 0.81781 0.83049 0.83988 0.85312 0.85793 0.86807 0.87011 0.88848 0.90122 0.90352 0.91740 0.92884 0.93593 0.95575 0.97552 0.99943 1.01612 1.02139 1.02981 1.03820 1.05045 1.07229 1.07762 1.07979 1.08457 1.08881 1.08965 1.09524 1.10009 1.10960 1.13397 1.13788 1.14162 1.15659 1.16322 1.18571 1.22143 1.26165 1.26889 1.28100 1.28256 1.33973 1.39381 1.45363 1.67362 1.68752 1.70632 1.73336 1.74940 1.76615 22.32120 22.44667 22.48562 22.48705 22.49523 22.55463 22.56769 22.58693 22.61201 22.61465 22.61813 22.65195 22.67340 22.74362 41.50395 41.51014 41.51312 41.54910 41.55924 41.56707 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 O O O O 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 -0.256080 -0.247013 -0.277083 -0.250582 -0.230590 -0.252553 -0.266531 -0.389721 -0.220311 0.216062 -0.688477 0.089828 0.187892 0.145859 -0.266107 -0.663684 -0.258386 -0.262797 -0.665009 -0.658604 0.315097 0.228950 0.230161 0.297994 0.225748 0.219416 0.226301 0.225362 0.233390 0.249104 0.232006 0.217367 0.235694 0.223698 0.232367 0.222992 0.218017 0.228667 0.249380 0.212565 0.242887 0.246720 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 O O O O C C C C C C C C C C C C C C -0.256080 -0.247013 -0.277083 -0.250582 -0.230590 -0.252553 0.048566 0.069391 0.077683 0.216062 -0.017011 0.089828 0.187892 0.145859 0.192645 0.034792 0.201006 0.192563 0.031056 0.043569 0.00000 -3.41319895e-01 -5.30836140e-02 2.92489236e-01 2.17039755e+02 -9.26529451e-01 1.80210733e+02 -3.40360644e+00 3.71914123e+00 1.40587287e+02 -6.6017 -4.3560 -0.0006 -0.0003 0.0002 5.1516 15.4964 23.4441 28.6717 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 15.1461 23.2291 28.5843 39.2049 44.3731 47.1405 52.8058 70.5069 77.1150 83.3576 85.3077 97.1648 110.1424 146.0896 160.2151 174.3276 187.2032 209.9517 213.7374 218.7105 247.4729 276.1809 300.1366 304.9230 321.3392 336.1604 343.4024 368.4434 417.1473 432.6097 450.4964 478.4578 502.3498 576.7756 654.9404 677.0067 705.3023 711.9234 738.1264 759.0871 773.1820 801.2086 810.9658 816.3567 820.9296 825.2987 855.9573 863.9344 909.7991 956.8618 974.7054 1007.6090 1009.2713 1025.7946 1041.8325 1056.0653 1089.8513 1094.9012 1095.4644 1096.4896 1115.1172 1137.1290 1143.5191 1156.5206 1157.3451 1157.7527 1218.4762 1252.0839 1274.6120 1278.2765 1278.6506 1285.4547 1314.1834 1327.3293 1347.7877 1354.0936 1357.4348 1373.0466 1391.2760 1392.1861 1392.3579 1392.7098 1457.3637 1458.2720 1458.5402 1460.9801 1463.1807 1463.8970 1464.2382 1473.1434 1478.9178 1484.0568 1484.3380 1484.9782 1605.2425 1611.6814 1628.2581 1645.5392 2984.6734 2992.8108 2994.3817 2995.1140 2995.8777 3028.1918 3029.3363 3030.5468 3049.4548 3076.4111 3081.0313 3087.8564 3089.5535 3089.9921 3090.5645 3093.3949 3095.0321 3096.7690 3119.2615 3120.9770 3121.4684 3129.7275 3.7454 3.9322 4.0690 3.4325 3.6373 4.1579 3.1295 2.8306 2.8167 5.4418 3.7588 3.7663 2.6858 3.6754 2.7381 2.3911 2.2330 1.5200 1.2711 1.3074 1.6149 3.8589 2.6243 3.4738 3.5568 3.2310 5.0273 4.0224 4.1694 3.5855 3.3267 5.0795 4.2908 5.2871 3.5592 7.2361 3.7899 5.0294 3.8041 1.8233 2.9454 1.6778 1.5683 1.5226 1.7081 2.7210 2.5494 2.6546 2.4098 1.5340 2.8487 2.6691 2.7495 4.1007 3.2912 2.4260 1.7415 2.1294 2.1805 2.1217 4.7090 2.7408 5.3586 1.6742 1.7071 1.7122 2.0857 1.2962 1.1283 1.1204 1.1152 1.4165 1.2572 1.4772 1.2614 1.2779 1.3981 1.6732 1.2312 1.2274 1.2268 1.2094 1.0977 1.0943 1.0840 1.0572 1.0439 1.0771 1.0442 1.0432 1.0568 1.0533 1.0519 1.0519 9.5899 9.6669 8.8772 8.3478 1.0354 1.0360 1.0363 1.0364 1.0594 1.0598 1.0597 1.0597 1.1010 1.0878 1.0994 1.0973 1.0974 1.1004 1.0986 1.1029 1.1032 1.1020 1.1061 1.1059 1.1054 1.0894 0.0005 0.0013 0.0020 0.0031 0.0042 0.0054 0.0051 0.0083 0.0099 0.0223 0.0161 0.0210 0.0192 0.0462 0.0414 0.0428 0.0461 0.0395 0.0342 0.0368 0.0583 0.1734 0.1393 0.1903 0.2164 0.2151 0.3493 0.3217 0.4275 0.3954 0.3978 0.6851 0.6380 1.0363 0.8995 1.9541 1.1108 1.5019 1.2211 0.6190 1.0374 0.6346 0.6077 0.5979 0.6782 1.0919 1.1005 1.1674 1.1752 0.8275 1.5946 1.5966 1.6501 2.5423 2.1048 1.5941 1.2187 1.5040 1.5417 1.5030 3.4500 2.0881 4.1285 1.3194 1.3472 1.3522 1.8244 1.1973 1.0800 1.0786 1.0742 1.3791 1.2792 1.5334 1.3500 1.3805 1.5179 1.8585 1.4041 1.4016 1.4013 1.3821 1.3736 1.3711 1.3587 1.3295 1.3168 1.3600 1.3190 1.3338 1.3618 1.3668 1.3655 1.3667 14.5595 14.7943 13.8666 13.3180 5.4342 5.4674 5.4744 5.4779 5.6022 5.7257 5.7297 5.7342 6.0325 6.0658 6.1489 6.1646 6.1718 6.1904 6.1824 6.2183 6.2262 6.2264 6.3408 6.3469 6.3458 6.2871 0.1210 0.2275 1.4135 0.4607 1.6085 2.1607 0.7522 0.0729 0.2728 3.5937 1.1723 0.3527 2.3332 0.5370 0.0880 2.6500 1.6654 2.4071 2.9348 1.2304 1.2195 1.1126 18.8399 10.1521 11.4254 1.0794 11.1597 1.5536 5.0197 3.9535 7.7582 5.6828 0.8047 19.3904 2.2495 7.4609 6.1017 2.5961 3.4989 15.1844 23.3090 1.8736 2.8314 7.0699 2.7399 8.7209 4.7641 6.5539 3.7590 36.5537 31.1611 18.9420 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