Gaussian 09 GINC-KIMIK2031 CBGUSER 000262169 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.19779999999975 0 1 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32119.inp" -scrdir="/scratch/" chk=000262169.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 000262169 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 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24 24 25 26 27 27 27 11 25 16 9 9 25 10 10 11 14 16 13 19 12 28 13 15 17 20 21 18 29 22 19 30 19 31 23 32 24 33 34 35 36 26 37 26 38 27 39 40 41 42 1.4653 1.3961 1.2109 1.2175 1.2131 1.2022 1.2182 1.2174 1.4678 1.4539 1.4406 1.4924 1.4845 1.5216 1.1356 1.4089 1.4015 1.3985 1.4035 1.4037 1.3946 1.0966 1.4928 1.4004 1.101 1.4038 1.0981 1.3965 1.0914 1.397 1.0922 1.1002 1.1033 1.1017 1.3991 1.0898 1.3992 1.0907 1.4844 1.0894 1.1011 1.1049 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 14 3 3 4 6 6 7 1 1 1 8 8 12 11 11 13 9 9 12 8 8 20 12 12 18 2 2 8 13 13 19 15 15 19 10 10 17 14 14 23 14 14 24 16 16 16 34 34 35 20 20 26 21 21 26 1 1 5 23 23 24 25 25 25 40 40 41 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 25 14 16 16 4 13 13 7 19 19 8 12 28 12 28 28 13 15 15 12 17 17 20 21 21 18 29 29 8 22 22 19 30 30 19 31 31 17 18 18 23 32 32 24 33 33 34 35 36 35 36 36 26 37 37 26 38 38 5 27 27 24 39 39 40 41 42 41 42 42 118.2448 118.1088 118.2099 121.0354 126.1726 116.4163 117.4105 125.5734 117.1309 117.2956 105.5706 108.198 108.7338 111.4843 110.6591 111.9265 120.9304 120.3613 118.7083 121.1028 117.4548 121.4375 120.1858 118.6452 121.1676 120.8805 119.0445 120.0723 118.4463 125.3908 116.1241 118.4625 121.2225 120.3144 119.3024 120.9499 119.7467 119.3528 119.4486 121.1975 119.0936 119.8215 121.081 118.909 120.736 120.3509 112.7911 110.1372 112.0311 107.5427 107.077 106.9781 120.2625 119.7878 119.9497 120.4182 119.5988 119.9823 120.8028 108.4748 130.7031 120.145 119.9528 119.9019 112.9313 110.2032 111.0767 107.1824 108.3489 106.8381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 11 11 14 14 14 16 16 16 11 11 16 16 11 11 14 14 3 3 4 4 6 6 7 7 1 1 8 8 28 28 11 11 15 15 11 11 13 13 9 9 12 12 8 8 21 21 8 8 20 20 12 12 29 29 2 2 2 8 8 8 13 13 30 30 15 15 31 31 14 14 32 32 14 14 33 33 20 20 37 37 21 21 38 38 1 1 1 5 5 5 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 11 11 11 25 25 11 11 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 19 19 19 19 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 8 12 28 5 27 1 12 28 1 12 28 20 21 20 21 2 22 2 22 12 17 12 17 17 18 17 18 13 15 13 15 13 15 9 17 9 17 18 29 18 29 19 30 19 30 23 32 23 32 24 33 24 33 19 31 19 31 34 35 36 34 35 36 10 18 10 18 10 17 10 17 26 37 26 37 26 38 26 38 24 39 24 39 23 39 23 39 40 41 42 40 41 42 133.7357 -106.8038 14.9694 11.3512 -170.0827 75.2415 -42.0221 -167.2819 -86.5305 156.206 30.9462 -65.6612 113.9238 95.5732 -84.8419 -5.9727 176.17 -167.1887 14.954 128.4403 -50.7639 -51.8266 128.9692 178.6908 -0.9205 -1.2756 179.1131 179.4968 -0.6009 -64.8419 115.0604 59.71 -120.3878 0.1523 179.3246 -179.7516 -0.5792 179.7091 -0.8938 -0.3864 179.0106 -179.6167 0.6611 1.1819 -178.5403 -179.8619 0.8457 0.5638 -178.7286 179.7051 -1.0344 -0.7142 178.5463 0.7116 -179.6435 -178.6793 0.9656 123.9262 3.7736 -115.1667 -58.3849 -178.5375 62.5221 179.5497 -0.846 -0.7255 178.8788 179.5195 -0.0844 -0.1297 -179.7336 -0.0056 179.9517 179.2776 -0.7652 0.3092 -179.9939 -178.9543 0.7426 -0.3908 179.8317 179.652 -0.1255 0.2364 -179.986 -179.4594 0.3183 -9.5264 110.3066 -131.4893 168.8489 -71.318 46.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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= 18528 NPrTT= 96753 LenC2= 16058 LenP2D= 50491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00073 0.00198 0.00574 0.00702 0.00795 0.00876 0.01001 0.01296 0.01481 0.01580 0.01638 0.01771 0.01873 0.02018 0.02057 0.02066 0.02089 0.02098 0.02102 0.02105 0.02108 0.02110 0.02117 0.02120 0.02133 0.02151 0.02289 0.03514 0.03804 0.04176 0.06519 0.06952 0.07227 0.07373 0.07451 0.07612 0.08587 0.08839 0.09767 0.15316 0.15704 0.15786 0.15939 0.15991 0.16000 0.16000 0.16002 0.16004 0.16021 0.16027 0.16050 0.16306 0.16518 0.19009 0.21353 0.21984 0.21995 0.22270 0.22723 0.23351 0.23669 0.24182 0.24670 0.24906 0.24985 0.25006 0.25011 0.25132 0.25283 0.25479 0.25849 0.26395 0.26975 0.27898 0.29407 0.30344 0.31836 0.32330 0.32936 0.33182 0.33271 0.33437 0.33520 0.33583 0.33623 0.33778 0.33899 0.34019 0.34074 0.34225 0.34598 0.34676 0.34741 0.34833 0.34879 0.35796 0.37200 0.38516 0.38807 0.39741 0.41756 0.41986 0.42037 0.44227 0.44775 0.45277 0.45360 0.45529 0.45866 0.46045 0.46764 0.47651 0.60670 0.72516 0.96138 0.96856 0.97371 0.99726 1.09423 RFO step: Lambda=-8.79875525D-08. 1 2 3 0.00175662 0.00000253 0.00000000 0.00000238 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.84824 2.68080 2.38497 2.43903 2.43599 2.35448 2.43771 2.43532 2.75363 2.74082 2.68492 2.81340 2.80996 2.88414 2.09002 2.69556 2.67782 2.66069 2.67735 2.67570 2.65572 2.06319 2.87039 2.65173 2.06477 2.66378 2.06527 2.66922 2.06923 2.66880 2.07075 2.08406 2.07835 2.08741 2.67373 2.07014 2.67285 2.06945 2.85297 2.06968 2.08266 2.08872 2.07829 2.01745 2.10365 2.01698 2.15491 2.16428 2.05361 2.06528 2.17435 2.05124 2.05759 1.87041 1.91924 1.86060 1.98580 1.88368 1.93865 2.16000 2.08720 2.03598 2.13332 2.01160 2.13825 2.08939 2.09533 2.09836 2.13441 2.05828 2.09047 2.09369 2.14106 2.04838 2.06363 2.10645 2.11310 2.07104 2.12465 2.08749 2.07584 2.08438 2.12297 2.08881 2.07903 2.11534 2.09030 2.09150 2.10139 1.95978 1.88335 1.93155 1.91992 1.87714 1.89124 2.09918 2.08874 2.09523 2.09839 2.08728 2.09745 2.14045 1.92461 2.21808 2.09124 2.09621 2.09574 1.94184 1.90031 1.91693 1.87727 1.92893 1.89741 2.40207 -1.71449 0.38868 0.22113 -2.91200 1.53819 -0.58722 -2.74704 -1.47531 2.68247 0.52264 -1.11611 2.00944 1.88690 -1.27074 -0.03595 3.09522 -3.04525 0.08591 2.74654 -0.40082 -0.40076 2.73507 3.13047 -0.00816 -0.00902 3.13554 3.08933 -0.05567 -1.09575 2.04242 1.03396 -2.11105 -0.01264 3.13514 3.13227 -0.00313 3.13547 -0.01319 -0.00929 3.12522 -3.12363 0.01959 0.01218 -3.12779 3.12649 -0.02022 0.00096 3.13744 -3.13741 0.00232 -0.01194 3.12779 0.01213 -3.13487 -3.12227 0.01392 2.36441 0.24562 -1.82095 -0.76645 -2.88523 1.33138 3.13536 -0.00927 -0.00787 3.13069 3.13606 -0.00249 -0.00025 -3.13879 0.00852 3.14083 -3.12785 0.00446 0.01349 -3.14089 -3.12622 0.00257 -0.00699 3.13655 -3.13927 0.00428 -0.00408 3.13556 -3.13280 0.00684 -0.68310 1.38288 -2.82452 2.46743 -1.74978 0.32601 -0.00002 0.00001 0.00004 0.00013 -0.00006 0.00006 0.00004 0.00004 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00138 -0.00124 -0.00139 -0.00141 -0.00127 -0.00018 0.00012 0.00005 0.00011 0.00002 -0.00003 0.00006 0.00005 0.00005 0.00004 -0.00004 -0.00017 -0.00023 -0.00008 -0.00005 0.00005 0.00002 0.00007 -0.00002 -0.00002 -0.00007 0.00000 0.00002 -0.00006 0.00002 0.00012 0.00000 0.00003 0.00002 0.00003 0.00000 0.00008 -0.00001 -0.00005 0.00002 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00013 -0.00009 0.00001 0.00000 -0.00014 0.00015 0.00000 -0.00006 0.00001 0.00005 -0.00002 0.00014 0.00014 -0.00013 -0.00014 0.00001 0.00010 -0.00014 0.00004 0.00008 0.00010 -0.00018 -0.00005 -0.00001 0.00006 0.00006 0.00001 -0.00007 0.00007 0.00001 -0.00008 0.00022 -0.00028 0.00005 0.00001 0.00001 -0.00003 0.00011 0.00004 -0.00015 -0.00002 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00038 0.00001 0.00037 -0.00013 -0.00012 0.00027 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00009 0.00013 0.00001 0.00000 -0.00001 -0.00009 0.00005 0.00008 -0.00007 -0.00002 0.00005 0.00120 0.00112 0.00130 -0.00018 -0.00011 -0.00039 -0.00048 -0.00030 0.00023 0.00015 0.00032 -0.00055 -0.00055 -0.00122 -0.00123 -0.00038 -0.00046 0.00027 0.00019 0.00209 0.00201 0.00204 0.00196 0.00006 0.00013 0.00006 0.00013 -0.00095 -0.00100 -0.00095 -0.00100 -0.00122 -0.00127 -0.00004 0.00004 0.00001 0.00009 0.00006 0.00003 0.00002 -0.00002 -0.00008 0.00000 -0.00016 -0.00007 0.00009 0.00012 0.00009 0.00013 -0.00006 -0.00010 -0.00006 -0.00011 -0.00005 -0.00001 -0.00001 0.00003 -0.00459 -0.00419 -0.00474 -0.00451 -0.00411 -0.00466 0.00019 0.00013 0.00010 0.00004 -0.00009 -0.00003 -0.00013 -0.00007 -0.00005 -0.00004 -0.00009 -0.00008 -0.00001 -0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00002 0.00005 0.00002 -0.00130 -0.00141 -0.00127 -0.00122 -0.00133 -0.00119 2.84806 2.68093 2.38502 2.43913 2.43600 2.35445 2.43777 2.43537 2.75368 2.74087 2.68487 2.81323 2.80973 2.88406 2.08996 2.69561 2.67784 2.66075 2.67733 2.67568 2.65565 2.06319 2.87041 2.65167 2.06479 2.66390 2.06528 2.66925 2.06925 2.66883 2.07074 2.08415 2.07834 2.08736 2.67376 2.07015 2.67289 2.06947 2.85292 2.06969 2.08268 2.08873 2.07829 2.01731 2.10357 2.01699 2.15490 2.16414 2.05375 2.06528 2.17429 2.05126 2.05763 1.87039 1.91939 1.86074 1.98567 1.88354 1.93866 2.16011 2.08706 2.03602 2.13340 2.01170 2.13806 2.08934 2.09532 2.09842 2.13446 2.05829 2.09041 2.09376 2.14107 2.04830 2.06385 2.10618 2.11315 2.07105 2.12466 2.08746 2.07594 2.08442 2.12282 2.08879 2.07900 2.11538 2.09027 2.09153 2.10138 1.95940 1.88336 1.93192 1.91979 1.87702 1.89151 2.09916 2.08874 2.09524 2.09838 2.08730 2.09743 2.14042 1.92452 2.21821 2.09125 2.09620 2.09573 1.94175 1.90037 1.91701 1.87720 1.92891 1.89746 2.40327 -1.71337 0.38998 0.22095 -2.91210 1.53780 -0.58770 -2.74735 -1.47508 2.68261 0.52296 -1.11666 2.00889 1.88568 -1.27196 -0.03633 3.09476 -3.04498 0.08610 2.74863 -0.39881 -0.39871 2.73703 3.13053 -0.00803 -0.00896 3.13567 3.08838 -0.05667 -1.09671 2.04142 1.03274 -2.11232 -0.01268 3.13518 3.13228 -0.00304 3.13554 -0.01317 -0.00928 3.12521 -3.12371 0.01960 0.01202 -3.12786 3.12657 -0.02010 0.00106 3.13757 -3.13746 0.00222 -0.01200 3.12768 0.01208 -3.13488 -3.12228 0.01395 2.35982 0.24143 -1.82569 -0.77096 -2.88935 1.32672 3.13556 -0.00914 -0.00776 3.13073 3.13596 -0.00252 -0.00038 -3.13886 0.00847 3.14079 -3.12793 0.00439 0.01348 -3.14090 -3.12619 0.00261 -0.00701 3.13657 -3.13929 0.00428 -0.00403 3.13558 -3.13275 0.00686 -0.68440 1.38147 -2.82579 2.46621 -1.75111 0.32482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000017 0.009793 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748550e-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 R42 R43 1 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24 24 25 26 27 27 27 11 25 16 9 9 25 10 10 11 14 16 13 19 12 28 13 15 17 20 21 18 29 22 19 30 19 31 23 32 24 33 34 35 36 26 37 26 38 27 39 40 41 42 1.5072 1.4186 1.2621 1.2907 1.2891 1.2459 1.29 1.2887 1.4572 1.4504 1.4208 1.4888 1.487 1.5262 1.106 1.4264 1.417 1.408 1.4168 1.4159 1.4053 1.0918 1.5189 1.4032 1.0926 1.4096 1.0929 1.4125 1.095 1.4123 1.0958 1.1028 1.0998 1.1046 1.4149 1.0955 1.4144 1.0951 1.5097 1.0952 1.1021 1.1053 1.0998 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 14 3 3 4 6 6 7 1 1 1 8 8 12 11 11 13 9 9 12 8 8 20 12 12 18 2 2 8 13 13 19 15 15 19 10 10 17 14 14 23 14 14 24 16 16 16 34 34 35 20 20 26 21 21 26 1 1 5 23 23 24 25 25 25 40 40 41 1 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 25 14 16 16 4 13 13 7 19 19 8 12 28 12 28 28 13 15 15 12 17 17 20 21 21 18 29 29 8 22 22 19 30 30 19 31 31 17 18 18 23 32 32 24 33 33 34 35 36 35 36 36 26 37 37 26 38 38 5 27 27 24 39 39 40 41 42 41 42 42 115.5911 120.5304 115.5642 123.467 124.0043 117.6629 118.3319 124.5813 117.5276 117.891 107.1665 109.9646 106.6046 113.7779 107.9267 111.0763 123.7591 119.5876 116.653 122.2302 115.2564 122.5125 119.713 120.0536 120.2271 122.2925 117.9309 119.7753 119.9596 122.6739 117.3636 118.2373 120.6909 121.0718 118.6617 121.7334 119.6042 118.9366 119.4262 121.637 119.6798 119.1196 121.1999 119.7654 119.8339 120.4006 112.2873 107.9083 110.6696 110.0034 107.5521 108.3603 120.2742 119.6759 120.0478 120.2288 119.5924 120.1748 122.639 110.2723 127.0868 119.8192 120.1037 120.077 111.2594 108.88 109.8322 107.5595 110.5196 108.7135 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 11 11 14 14 14 16 16 16 11 11 16 16 11 11 14 14 3 3 4 4 6 6 7 7 1 1 8 8 28 28 11 11 15 15 11 11 13 13 9 9 12 12 8 8 21 21 8 8 20 20 12 12 29 29 2 2 2 8 8 8 13 13 30 30 15 15 31 31 14 14 32 32 14 14 33 33 20 20 37 37 21 21 38 38 1 1 1 5 5 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 11 11 11 25 25 11 11 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 19 19 19 19 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 8 12 28 5 27 1 12 28 1 12 28 20 21 20 21 2 22 2 22 12 17 12 17 17 18 17 18 13 15 13 15 13 15 9 17 9 17 18 29 18 29 19 30 19 30 23 32 23 32 24 33 24 33 19 31 19 31 34 35 36 34 35 36 10 18 10 18 10 17 10 17 26 37 26 37 26 38 26 38 24 39 24 39 23 39 23 39 40 41 42 40 41 137.6286 -98.2331 22.2697 12.6697 -166.8451 88.1317 -33.6452 -157.3941 -84.5292 153.694 29.9451 -63.9484 115.1324 108.1113 -72.8078 -2.0595 177.3429 -174.4801 4.9223 157.3651 -22.9653 -22.9616 156.708 179.3625 -0.4675 -0.5169 179.6531 177.0057 -3.1899 -62.7821 117.0223 59.2414 -120.9543 -0.7243 179.6301 179.4661 -0.1795 179.6494 -0.7559 -0.5325 179.0621 -178.9708 1.1225 0.6977 -179.2089 179.1344 -1.1586 0.0552 179.7622 -179.7603 0.1329 -0.6842 179.209 0.6947 -179.615 -178.8927 0.7976 135.4704 14.0732 -104.3327 -43.9145 -165.3117 76.2824 179.643 -0.5309 -0.4507 179.3754 179.6828 -0.1425 -0.0142 -179.8395 0.4883 179.9563 -179.2124 0.2556 0.7731 -179.9599 -179.1195 0.1475 -0.4006 179.7113 -179.8667 0.2452 -0.2335 179.6546 -179.4962 0.392 -39.1388 79.2329 -161.8333 141.3734 -100.2549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.19779999999975 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.264788 0.000000 5.338416 4.881936 0.000000 4.339407 3.620108 2.167321 0.000000 2.261290 3.758004 6.212914 4.523008 0.000000 6.819330 9.094318 6.338910 6.878564 7.607241 0.000000 7.258333 8.817997 5.089978 5.970729 7.968615 2.166069 0.000000 2.335836 2.281135 3.682687 3.218960 3.950919 7.198443 7.037006 0.000000 4.401060 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7.069747 7.613149 2.685790 5.282455 6.720291 3.055998 3.494081 4.569988 2.171683 3.533127 3.642950 5.447934 4.602498 5.441814 1.094990 3.441086 4.176125 2.190104 3.925150 3.994278 3.451293 4.367701 4.088245 3.159989 6.367455 5.073018 0.000000 4.972326 4.276299 3.102681 3.120417 6.451937 7.609352 6.796017 2.704656 2.946010 6.618142 3.760832 3.883081 3.544877 2.179297 5.004622 3.213790 4.454015 5.704170 5.449956 3.446907 1.095792 3.172185 3.924733 2.182090 6.174157 3.445710 7.297896 4.200981 5.585433 4.691053 6.680131 4.340946 0.000000 4.513645 3.251506 6.076771 4.918915 6.286562 9.696022 9.472850 2.736372 5.409809 8.956499 4.125026 5.178681 5.702663 2.671092 6.090925 2.189531 6.918903 7.249306 7.592032 3.271466 3.063858 1.102839 4.059506 3.886110 5.606857 4.322396 6.164882 4.546220 6.084962 7.497037 8.050837 3.629089 3.314564 0.000000 4.989563 2.551626 6.472167 4.892110 6.189586 10.719115 10.357255 3.397520 5.749905 9.898402 4.553516 5.843116 6.315326 3.976615 6.927378 2.131700 7.656580 8.175799 8.474142 4.801948 4.349411 1.099813 5.775790 5.398913 5.731028 6.034510 6.306740 4.542864 6.927481 8.180374 9.045974 4.979208 4.203753 1.804345 0.000000 5.138900 3.073985 5.066191 3.967565 6.482182 9.770450 9.148011 2.933451 4.590805 8.844173 4.267922 5.201893 5.329189 3.144295 6.396931 2.170675 6.555675 7.463201 7.510568 4.276322 2.982978 1.104610 5.063447 4.027884 6.123205 4.962296 6.991090 4.387378 6.651078 6.924184 8.410663 4.817508 2.598966 1.780779 1.787482 0.000000 5.106296 6.700482 7.090571 6.971520 7.390957 7.242470 7.827882 4.651131 6.567699 7.033647 5.233836 5.166575 5.833863 3.438103 4.977433 5.633498 6.284108 5.494955 6.117165 2.174246 3.924476 5.683091 1.095471 3.441487 6.431479 2.180399 6.731121 6.314501 4.814098 7.025046 5.753487 2.522133 5.020197 4.849604 6.575807 6.034464 0.000000 6.608349 6.547274 4.657584 5.458741 8.439798 7.797196 7.061947 4.653213 4.891852 6.961763 5.672080 5.443947 5.080337 3.436957 6.122738 5.349204 5.462097 6.464623 6.145529 3.925423 2.172844 4.967709 3.442067 1.095108 7.968567 2.181039 8.912924 6.383238 6.672504 5.568913 7.231323 5.020222 2.507590 4.594944 5.983858 4.440803 4.348936 0.000000 6.663642 7.500959 6.484496 7.020741 8.820828 7.618227 7.575458 5.372906 6.418618 7.160936 6.233196 5.956451 6.047470 3.922573 6.113440 6.276551 6.298373 6.373600 6.451599 3.443835 3.442683 5.989551 2.180797 2.180089 8.074142 1.095226 8.691505 7.206048 6.366978 6.685025 6.820862 4.358397 4.350585 5.239169 6.977609 5.884346 2.512739 2.513752 0.000000 2.543562 5.093828 8.262780 6.725580 3.273677 8.082347 9.122914 4.774573 7.034067 8.016055 4.043568 4.747126 6.166724 5.392830 4.365853 5.228991 7.056663 5.521043 6.760006 4.905656 6.797361 6.328181 6.016210 7.634259 2.168060 7.302635 1.102094 4.441121 3.380801 8.122668 5.662398 3.883531 7.368256 6.221209 6.650308 7.243922 6.049801 8.706361 8.186549 0.000000 2.812317 4.140913 8.359120 6.474263 3.051135 9.318206 10.042755 4.647197 7.094529 9.057340 4.100341 5.238991 6.566155 5.590022 5.313823 4.604130 7.684316 6.622927 7.684577 5.436495 6.955108 5.661381 6.708538 7.984371 2.140305 7.882091 1.105302 4.149202 4.535576 8.675050 6.979186 4.527951 7.342324 5.749692 5.714680 6.646998 6.926642 9.014510 8.853587 1.780822 0.000000 3.330922 5.286885 8.697300 6.933821 2.654968 8.727297 9.664166 5.580188 7.415767 8.615942 4.608445 5.360824 6.674254 6.522089 5.125019 5.812773 7.587075 6.236458 7.374182 6.335922 7.873747 7.071919 7.565528 8.890956 2.148351 8.759551 1.099784 4.582465 4.297903 8.602266 6.420201 5.412135 8.247457 7.217057 7.239748 7.959448 7.724725 9.917935 9.709493 1.809382 1.791991 0.000000 0.2357517 0.1549467 0.1319893 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= 289 291 291 292 292 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 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 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= 18528 NPrTT= 96753 LenC2= 15986 LenP2D= 50036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 290 290 291 291 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1345.04761111980 -1345.04767379235 -0.000062672547 -1338.10036035739 6.947313434961 -1345.13656698738 -7.036206629989 -1345.61552853239 -0.478961545013 -1345.26800057129 0.347527961099 -1345.68807881129 -0.420078239997 -1345.75809759606 -0.070018784774 -1345.78233257536 -0.024234979292 -1345.79284704943 -0.010514474071 -1345.79354050739 -0.000693457968 -1345.79367785405 -0.000137346653 -1345.79370827084 -0.000030416791 -1345.79372013899 -0.000011868152 -1345.79396054644 -0.000240407455 -1345.79391511432 0.000045432129 -1345.79397154104 -0.000056426728 -1345.79397152368 0.000000017360 -1345.79397149314 0.000000030544 -1345.79397361024 -0.000002117098 -1345.79397379888 -0.000000188640 -1345.79397380160 -0.000000002723 -1345.79397380193 -0.000000000329 -1345.79397380231 -0.000000000379 -1345.79397380227 0.000000000039 -1345.79397380 25 1.341543824583e+03 -8.307418611871e+03 3.039620285250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36877139e+00 -1.49325069e+00 1.88740482e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 7 7 7 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 0.007201961 -0.013045056 0.008912293 0.015472463 0.072212637 -0.006087946 -0.000865508 -0.074878342 -0.064481721 0.040571530 0.091527192 -0.014517530 -0.021859806 0.060828271 -0.028694788 -0.041472091 -0.015842088 0.086468864 -0.039850646 -0.016785597 -0.088390486 0.001211627 -0.003678537 -0.004600858 -0.035909360 -0.014963454 0.069858942 0.067187974 0.027064385 0.000906285 0.006611656 0.004609853 -0.011909631 0.011114347 0.009154573 -0.006263475 -0.007472078 -0.002926893 0.008846567 -0.001057842 0.013295801 -0.007482609 0.002352925 0.001114015 0.008103170 -0.030898112 -0.052785273 0.009352122 -0.005025424 -0.003568915 -0.013496785 -0.010605308 -0.003925633 0.009463492 0.010843682 0.004725269 0.001360542 0.002431751 0.006587495 0.005374551 -0.000388016 0.001390124 -0.004660103 0.016891369 -0.009425350 -0.007297135 0.001056578 -0.004123032 0.010209740 -0.002515686 -0.008968556 -0.008671221 0.013258528 -0.043850652 0.021405323 -0.000997863 -0.010998731 0.002595388 0.009410789 0.004631287 0.020231427 0.001200208 -0.016280315 0.006414385 -0.001086471 -0.000651000 -0.003705571 0.001750884 0.000726152 0.004121218 0.000662103 0.000088898 -0.003366135 0.000765669 0.001261591 -0.000132501 0.000178029 0.001464746 -0.001074981 -0.001709067 -0.001867066 0.002406345 -0.002729294 0.002948210 0.001465174 -0.002518054 -0.001040104 0.000060949 0.000587800 -0.001265616 0.003787251 -0.000872245 -0.002295656 -0.002193265 -0.000419343 -0.004076296 0.001002053 -0.001494813 -0.000260706 -0.003144920 -0.000301268 0.001499698 -0.001298742 -0.000713578 0.002372674 -0.000875679 0.091527192 0.023804220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1345.83476017602 -1345.83480529306 -0.000045117039 -1345.83480448527 0.000000807798 -1345.83480523171 -0.000000746449 -1345.83480552805 -0.000000296341 -1345.83480567460 -0.000000146542 -1345.83480568140 -0.000000006799 -1345.83480568182 -0.000000000426 -1345.83480568204 -0.000000000214 -1345.83480568210 -0.000000000060 -1345.83480568 10 1.339844782055e+03 -8.239919986752e+03 3.007068244500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85922 0.94917 0.92112 1.25544 1.08363 1.06533 0.47430 0.26203 0.29253 1.13253 0.85915 0.97453 0.87064 1.26037 1.04599 1.06699 0.42797 0.21722 0.38958 1.13277 0.85880 0.99227 0.93501 1.15985 1.03750 1.08509 0.37194 0.31870 0.29731 1.13277 0.85878 0.99236 0.94306 0.94850 0.97928 1.35520 0.24341 0.28234 0.43676 1.13255 0.85913 0.97921 0.85837 1.03147 1.17817 1.16360 0.33625 0.33407 0.33923 1.13277 0.85880 0.99304 0.92946 1.23958 1.07291 0.97056 0.38756 0.37468 0.23388 1.13277 0.85880 0.99371 0.92978 1.25075 1.05134 0.98025 0.39227 0.36137 0.23637 1.15918 0.83098 0.81258 0.75959 0.98566 0.94633 1.15685 0.17047 0.02366 0.38418 1.15966 0.83046 0.89018 0.67378 0.96452 0.95334 0.99135 0.19638 0.18236 0.16655 1.15966 0.83046 0.89495 0.64327 0.99834 0.96782 0.94376 0.19413 0.29468 0.04933 1.17442 0.81392 0.73988 0.66198 0.84077 0.94649 0.75170 0.05108 0.11581 0.07504 1.17439 0.81375 0.75878 0.42982 0.89735 0.76498 0.91695 -0.11508 0.15064 -0.17947 1.17436 0.81371 0.75613 0.47635 0.90425 0.86315 0.80669 -0.10230 0.15132 -0.08688 1.17437 0.81401 0.75777 0.37558 0.82487 0.80488 0.94384 0.22460 -0.08841 -0.19508 1.17436 0.81397 0.75289 0.57948 0.90528 0.77104 0.94463 0.01456 0.19242 0.13049 1.17461 0.81410 0.79948 0.24375 0.84459 0.87543 0.74017 0.10066 0.02698 0.13579 1.17434 0.81389 0.75409 0.61858 0.90136 0.75403 0.96905 0.20676 0.18247 0.15199 1.17439 0.81396 0.75637 0.59053 0.91476 0.74804 0.94747 0.14602 0.19107 0.12714 1.17438 0.81393 0.76700 0.38457 0.78496 0.83518 0.95840 -0.04682 0.18343 -0.28441 1.17439 0.81402 0.75412 0.55193 0.76048 0.92833 0.92522 0.23161 0.04738 0.15484 1.17439 0.81402 0.75496 0.53830 0.76163 0.92062 0.93370 0.22561 0.03635 0.17839 1.17417 0.81429 0.72556 0.72646 0.89765 0.92251 0.92692 0.19615 0.18761 0.20431 1.17442 0.81413 0.75624 0.53643 0.75167 0.91134 0.93998 0.23934 -0.01363 0.10021 1.17442 0.81413 0.75649 0.53735 0.75119 0.91966 0.93347 0.23887 0.04651 0.05301 1.17471 0.81396 0.81444 0.23016 0.76513 0.77760 0.87360 0.11911 0.07670 0.05167 1.17443 0.81417 0.75659 0.54387 0.75111 0.94039 0.90914 0.23532 0.13931 -0.02711 1.17416 0.81433 0.72724 0.71746 0.92430 0.95260 0.87106 0.20986 0.21202 0.15426 0.49052 0.16938 0.50981 0.21603 0.49639 0.16964 0.50494 0.20017 0.51171 0.21821 0.51262 0.22549 0.50519 0.24431 0.50545 0.23168 0.50415 0.24471 0.51489 0.24964 0.51455 0.24519 0.51468 0.24737 0.50470 0.25464 0.50022 0.23547 0.50438 0.24415 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 O N N N 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 -0.295231 -0.244975 -0.189241 -0.172452 -0.212045 -0.193247 -0.187399 -0.229467 -0.008571 0.023599 -0.171085 0.387876 0.243213 0.363563 -0.279131 0.244439 -0.526562 -0.409732 0.429387 -0.342316 -0.337955 -0.775612 -0.210121 -0.225079 0.302918 -0.237205 -0.757300 0.340100 0.274163 0.333967 0.294894 0.270086 0.261897 0.250494 0.262869 0.251140 0.235474 0.240257 0.237951 0.240662 0.264312 0.251466 0.00000 1.54390760e+00 -1.58983354e+00 1.93871710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9242 -4.0410 4.9277 7.4841 -176.9818 -159.5390 -148.8265 -15.5945 3.6022 8.9608 -15.1994 2.2435 12.9560 -15.5945 3.6022 8.9608 175.3019 -73.3337 61.0510 1.0375 48.1202 -11.4701 28.6236 23.6453 15.7094 27.2109 -6873.8531 -3359.3622 -2359.8642 -572.6059 42.6504 -321.7633 -282.7972 11.7203 -219.7766 -1672.0872 -1377.3795 -844.6422 -37.9735 85.9396 -96.3005 0 -1345.8348057 7.779E-9 3.024E-5 -11.3003884,1.667951,9.6324374,-11.5941068,2.678149,6.6621478 C01 [X(C17H15N3O7)] 1.5439076 -1.5898335 1.9387171 @ 0.000030573 -0.000024342 -0.000010469 0.000010082 0.000037984 -0.000007350 -0.000041455 -0.000051848 -0.000118168 -0.000047613 -0.000040644 0.000007203 -0.000021363 0.000040019 -0.000038004 -0.000020966 -0.000001423 0.000032014 -0.000021280 -0.000005665 -0.000028081 -0.000013273 -0.000040859 -0.000028888 0.000081258 0.000099504 0.000133811 0.000058890 0.000027362 -0.000004620 -0.000042728 0.000017985 0.000067684 0.000028264 0.000012727 -0.000002100 0.000018973 -0.000000208 -0.000079642 -0.000015002 -0.000003569 0.000006751 0.000008036 0.000008972 -0.000015966 0.000006717 -0.000012611 0.000015452 -0.000007253 0.000015580 0.000083023 0.000041131 0.000016850 0.000042072 -0.000060724 -0.000020711 -0.000060433 -0.000008407 0.000013023 0.000000373 0.000008278 0.000017504 -0.000011401 -0.000000083 0.000005268 -0.000022219 -0.000006542 -0.000003990 0.000006280 -0.000000343 0.000002061 -0.000015488 0.000004175 -0.000037191 0.000039476 -0.000004659 -0.000016419 0.000006482 -0.000001931 0.000008400 -0.000011590 0.000008277 -0.000029616 -0.000006443 -0.000008955 -0.000008970 0.000007786 0.000013231 0.000006053 -0.000013268 -0.000001815 0.000006899 -0.000000953 0.000001294 0.000007554 0.000006529 -0.000006904 -0.000007231 0.000002288 0.000001020 -0.000002373 0.000010853 0.000008370 -0.000000224 0.000000301 0.000000768 -0.000009317 0.000000320 -0.000001829 -0.000001398 0.000007197 -0.000005391 -0.000002035 -0.000007663 -0.000005847 -0.000007887 -0.000000581 -0.000000628 -0.000013143 0.000000930 0.000007987 -0.000003827 0.000004060 0.000007672 0.000001756 0.000002438 358.19779999999975 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000262169 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H15N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.19779999999975 0 1 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1142.inp" -scrdir="/scratch/" chk=000262169-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 000262169 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 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000058 0.110507 0.026617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355070e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2547.1721621084 300 708 300 97 97 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 0 358.19779999999975 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191566 0.000000 5.772136 5.448158 0.000000 4.237309 3.347640 2.277826 0.000000 2.339111 3.764698 6.317286 4.506922 0.000000 6.922512 9.174319 6.274797 7.129328 7.416751 0.000000 7.401186 8.928583 4.816939 6.231860 7.811947 2.282965 0.000000 2.385683 2.324314 4.263468 2.869453 4.037936 7.347842 7.186542 0.000000 4.544476 4.383955 1.290677 1.289069 5.040216 6.073552 5.029910 3.238080 0.000000 6.489925 8.384248 5.035895 6.053707 6.975893 1.289981 1.288715 6.588751 4.934853 0.000000 1.507224 2.689306 4.302091 2.765987 2.771696 6.538965 6.563105 1.457159 3.068618 5.851350 0.000000 2.484341 4.122678 3.663933 2.899860 3.444472 5.052878 5.058785 2.499206 2.552721 4.325764 1.526224 0.000000 3.846756 4.756440 2.380457 2.387419 4.496280 4.788923 4.177227 3.191422 1.488790 3.773332 2.604544 1.426430 0.000000 3.237367 3.663420 4.355074 3.693970 5.221521 7.038083 6.901588 1.450381 3.622324 6.322100 2.524709 2.915221 3.416632 0.000000 2.747701 5.229058 4.780703 4.293332 3.718515 4.181421 4.800939 3.564408 3.812757 3.783112 2.544225 1.417044 2.419955 3.707592 0.000000 3.112953 1.262070 4.955790 3.204599 4.366224 8.710777 8.440338 1.420796 3.991877 7.910123 2.434904 3.743729 4.325425 2.528841 4.862949 0.000000 4.959723 6.163605 2.734428 3.586103 5.506757 3.640797 2.770210 4.505149 2.446965 2.489833 3.901496 2.485163 1.407974 4.462586 2.819974 5.701999 0.000000 4.146518 6.535876 4.989850 5.071899 4.870423 2.776990 3.652817 4.779105 4.295660 2.501528 3.854971 2.472010 2.809084 4.695307 1.405346 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5.313823 4.604130 7.684315 6.622926 7.684577 5.436495 6.955108 5.661381 6.708538 7.984371 2.140304 7.882091 1.105302 4.149202 4.535575 8.675049 6.979186 4.527951 7.342324 5.749692 5.714679 6.646998 6.926642 9.014510 8.853587 1.780823 0.000000 3.330922 5.286885 8.697301 6.933821 2.654968 8.727297 9.664166 5.580188 7.415768 8.615942 4.608446 5.360825 6.674255 6.522089 5.125020 5.812773 7.587075 6.236458 7.374183 6.335922 7.873747 7.071920 7.565528 8.890956 2.148351 8.759550 1.099784 4.582465 4.297903 8.602266 6.420202 5.412135 8.247457 7.217057 7.239747 7.959448 7.724725 9.917935 9.709493 1.809382 1.791991 0.000000 C17H15N3O7 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 0 358.19779999999975 AuxInfo=1/0/N:22,27,26,23,24,20,21,18,15,17,16,25,14,19,12,13,11,8,10,9,2,5,6,7,3,4,1/E:(4,5)(6,7)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1,25.1,26.1/rA:42OO1O1O1O1O1O1NNNCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s6s7;s1s8;s11;s9s12;s8;s12;s2s8;s13;s15;s10s17s18;s14;s14;s16;s20;s21;s1s5;s23s24;s25;s11;s15;s17;s18;s20;s21;s22;s22;s22;s23;s24;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357517 0.1549467 0.1319893 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= 18528 NPrTT= 96753 LenC2= 15986 LenP2D= 50036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.59D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 290 291 291 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1345.03967174293 -1345.06170641411 -0.022034671181 -1338.01093132462 7.050775089496 -1345.07294969070 -7.062018366087 -1343.83915479221 1.233794898496 -1345.73981381207 -1.900659019862 -1345.69400033030 0.045813481771 -1345.72214616699 -0.028145836689 -1345.83146240510 -0.109316238111 -1345.83404361695 -0.002581211853 -1345.83430438228 -0.000260765332 -1345.83472194605 -0.000417563761 -1345.83481949632 -0.000097550278 -1345.83482228250 -0.000002786177 -1345.83485352743 -0.000031244935 -1345.83484764527 0.000005882160 -1345.83485507176 -0.000007426488 -1345.83484907066 0.000006001098 -1345.83485814269 -0.000009072029 -1345.83485886211 -0.000000719418 -1345.83485888269 -0.000000020576 -1345.83485888564 -0.000000002953 -1345.83485888625 -0.000000000610 -1345.83485888631 -0.000000000065 -1345.83485888639 -0.000000000073 -1345.83485889 25 1.339844504662e+03 -8.239919591903e+03 3.007068066246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.85D+02 1.62D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 8.13D+02 7.51D+00. 126 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.96D+00 8.79D-02. 126 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.51D-03 2.41D-03. 110 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.89D-07 3.36D-05. 26 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 3.47D-11 7.51D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.41D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 643 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.333 -18.065 220.671 -20.146 -19.814 212.994 555.956 -100.215 443.973 -59.976 -89.363 512.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8451.900S Wed Mar 7 22:25:30 2018 -18.82520 -18.82332 -18.82307 -18.82129 -18.82121 -18.77947 -18.75671 -14.23475 -14.23230 -14.06186 -10.04883 -10.02496 -10.02229 -10.01167 -10.00545 -9.98829 -9.97421 -9.97287 -9.96931 -9.96118 -9.93470 -9.93440 -9.93378 -9.93367 -9.93314 -9.92334 -9.91261 -1.13474 -1.13141 -1.02579 -0.97954 -0.97659 -0.97447 -0.95062 -0.88736 -0.85814 -0.79978 -0.78995 -0.76335 -0.72584 -0.70458 -0.70018 -0.69575 -0.68244 -0.67863 -0.62981 -0.59944 -0.59128 -0.57630 -0.55319 -0.54532 -0.53316 -0.52235 -0.50257 -0.49799 -0.49038 -0.48835 -0.48468 -0.47795 -0.46232 -0.45947 -0.45018 -0.44490 -0.44278 -0.43811 -0.43600 -0.42288 -0.41685 -0.40926 -0.40814 -0.40018 -0.39256 -0.38221 -0.37945 -0.37414 -0.37169 -0.36081 -0.35336 -0.34820 -0.34578 -0.34057 -0.32709 -0.32368 -0.29557 -0.29302 -0.28871 -0.28605 -0.28562 -0.27882 -0.27532 -0.26515 -0.25889 -0.25878 -0.25490 -0.25076 -0.23438 -0.22096 -0.16305 -0.15811 -0.08746 -0.07505 -0.07095 -0.06490 -0.06339 -0.04773 0.01733 0.04122 0.04363 0.05450 0.06171 0.06780 0.08053 0.08334 0.09087 0.10405 0.10764 0.11128 0.11587 0.11711 0.12199 0.12422 0.12756 0.13090 0.13423 0.13653 0.14550 0.15083 0.15399 0.15789 0.16474 0.16725 0.17052 0.17924 0.18361 0.18795 0.19403 0.20119 0.20597 0.21212 0.21666 0.22153 0.22780 0.23527 0.24178 0.24468 0.24886 0.25615 0.25712 0.26263 0.26734 0.27010 0.27690 0.28323 0.29242 0.29688 0.30256 0.30303 0.31332 0.32257 0.32817 0.33502 0.34173 0.34668 0.35020 0.35402 0.35740 0.36316 0.36611 0.36907 0.37548 0.38046 0.38697 0.39454 0.40130 0.40657 0.41248 0.42226 0.42644 0.44526 0.44581 0.45638 0.45754 0.47572 0.47825 0.48637 0.49685 0.50964 0.51514 0.52049 0.52760 0.53670 0.54441 0.55082 0.56135 0.56269 0.57783 0.58855 0.59026 0.59487 0.59989 0.60524 0.61671 0.62491 0.62598 0.63201 0.64444 0.65557 0.65645 0.66710 0.67465 0.68064 0.69193 0.69551 0.71529 0.72008 0.72408 0.73746 0.76853 0.77559 0.78654 0.79476 0.80799 0.81695 0.82383 0.83178 0.83704 0.85377 0.87722 0.88777 0.89207 0.90045 0.90632 0.91242 0.92046 0.93888 0.95322 0.96149 0.97944 0.98910 1.00380 1.02193 1.02914 1.03992 1.06349 1.07179 1.08040 1.08571 1.09050 1.10810 1.11869 1.14407 1.16834 1.17415 1.18307 1.22703 1.23147 1.27960 1.28747 1.31331 1.32670 1.34609 1.38372 1.41871 1.43838 1.49028 1.53253 1.54371 1.60697 1.64356 1.71707 1.73321 1.74881 1.80607 22.24602 22.30515 22.36652 22.41549 22.50416 22.52020 22.53742 22.54569 22.58765 22.59349 22.60674 22.61801 22.64514 22.65185 22.67043 22.73112 22.75595 31.31198 31.34157 31.53748 41.42844 41.44829 41.50819 41.51970 41.53051 41.54218 41.55113 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 O N N N 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 -0.295183 -0.244966 -0.189200 -0.172437 -0.212061 -0.193241 -0.187392 -0.229388 -0.008404 0.023624 -0.171246 0.387635 0.242524 0.363794 -0.278843 0.244322 -0.526455 -0.409557 0.429424 -0.342404 -0.338033 -0.775595 -0.210045 -0.225159 0.303029 -0.237235 -0.757279 0.340122 0.274195 0.334004 0.294856 0.270151 0.261875 0.250487 0.262855 0.251159 0.235434 0.240302 0.237946 0.240661 0.264287 0.251439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O N N N C C C C C C C C C C C C C C C C C -0.295183 -0.244966 -0.189200 -0.172437 -0.212061 -0.193241 -0.187392 -0.229388 -0.008404 0.023624 0.168876 0.387635 0.242524 0.363794 -0.004648 0.244322 -0.192451 -0.114701 0.429424 -0.072254 -0.076158 -0.011095 0.025389 0.015143 0.303029 0.000711 -0.000892 0.00000 -1.19864250e+00 -7.72606379e-01 -2.57580575e+00 2.79332783e+02 -1.80645112e+01 2.20670786e+02 -2.01458200e+01 -1.98143194e+01 2.12993780e+02 -6.0798 -0.0001 0.0005 0.0007 3.7514 6.4998 20.5538 25.9787 27.4591 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 20.4787 25.8758 27.3747 38.9073 51.3160 53.6235 58.5713 67.3233 72.7290 77.8609 81.0286 89.1860 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